diff --git a/OUTCAR b/OUTCAR
new file mode 100644
index 0000000000000000000000000000000000000000..93de15e398fd77570711d3939ff0635d2f6505ea
--- /dev/null
+++ b/OUTCAR
@@ -0,0 +1,13218 @@
+ vasp.5.2.12 11Nov11 complex
+
+ executed on LinuxIFC date 2014.07.08 19:10:54
+ running on 8 nodes
+ distr: one band on 8 nodes, 1 groups
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ INCAR:
+ POTCAR: PAW_PBE C 08Apr2002
+ POTCAR: PAW_PBE O 08Apr2002
+ POTCAR: PAW_PBE N 08Apr2002
+
+ -----------------------------------------------------------------------------
+| |
+| W W AA RRRRR N N II N N GGGG !!! |
+| W W A A R R NN N II NN N G G !!! |
+| W W A A R R N N N II N N N G !!! |
+| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
+| WW WW A A R R N NN II N NN G G |
+| W W A A R R N N II N N GGGG !!! |
+| |
+| For optimal performance we recommend that you set |
+| NPAR = approx SQRT( number of cores) |
+| This will greatly improve the performance of VASP for DFT. |
+| The default NPAR=number of cores might be grossly inefficient |
+| on modern multi-core architectures or massively parallel machines. |
+| Unfortunately you need to use the default for hybrid, GW and RPA |
+| calculations. |
+| |
+ -----------------------------------------------------------------------------
+
+ POTCAR: PAW_PBE C 08Apr2002
+ VRHFIN =C: s2p2
+ LEXCH = PE
+ EATOM = 147.1560 eV, 10.8157 Ry
+
+ TITEL = PAW_PBE C 08Apr2002
+ LULTRA = F use ultrasoft PP ?
+ IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
+ RPACOR = .000 partial core radius
+ POMASS = 12.011; ZVAL = 4.000 mass and valenz
+ RCORE = 1.500 outmost cutoff radius
+ RWIGS = 1.630; RWIGS = .863 wigner-seitz radius (au A)
+ ENMAX = 400.000; ENMIN = 300.000 eV
+ ICORE = 2 local potential
+ LCOR = T correct aug charges
+ LPAW = T paw PP
+ EAUG = 644.873
+ DEXC = .000
+ RMAX = 2.266 core radius for proj-oper
+ RAUG = 1.300 factor for augmentation sphere
+ RDEP = 1.501 radius for radial grids
+ RDEPT = 1.300 core radius for aug-charge
+ QCUT = -5.516; QGAM = 11.032 optimization parameters
+
+ Description
+ l E TYP RCUT TYP RCUT
+ 0 .000 23 1.200
+ 0 .000 23 1.200
+ 1 .000 23 1.500
+ 1 2.500 23 1.500
+ 2 .000 7 1.500
+ local pseudopotential read in
+ atomic valenz-charges read in
+ non local Contribution for L= 0 read in
+ real space projection operators read in
+ non local Contribution for L= 0 read in
+ real space projection operators read in
+ non local Contribution for L= 1 read in
+ real space projection operators read in
+ non local Contribution for L= 1 read in
+ real space projection operators read in
+ PAW grid and wavefunctions read in
+
+ number of l-projection operators is LMAX = 4
+ number of lm-projection operators is LMMAX = 8
+
+ POTCAR: PAW_PBE O 08Apr2002
+ VRHFIN =O: s2p4
+ LEXCH = PE
+ EATOM = 432.3788 eV, 31.7789 Ry
+
+ TITEL = PAW_PBE O 08Apr2002
+ LULTRA = F use ultrasoft PP ?
+ IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
+ RPACOR = .000 partial core radius
+ POMASS = 16.000; ZVAL = 6.000 mass and valenz
+ RCORE = 1.520 outmost cutoff radius
+ RWIGS = 1.550; RWIGS = .820 wigner-seitz radius (au A)
+ ENMAX = 400.000; ENMIN = 300.000 eV
+ ICORE = 2 local potential
+ LCOR = T correct aug charges
+ LPAW = T paw PP
+ EAUG = 605.392
+ DEXC = .000
+ RMAX = 2.264 core radius for proj-oper
+ RAUG = 1.300 factor for augmentation sphere
+ RDEP = 1.550 radius for radial grids
+ QCUT = -5.520; QGAM = 11.041 optimization parameters
+
+ Description
+ l E TYP RCUT TYP RCUT
+ 0 .000 23 1.200
+ 0 -.700 23 1.200
+ 1 .000 23 1.520
+ 1 .600 23 1.520
+ 2 .000 7 1.500
+ local pseudopotential read in
+ atomic valenz-charges read in
+ non local Contribution for L= 0 read in
+ real space projection operators read in
+ non local Contribution for L= 0 read in
+ real space projection operators read in
+ non local Contribution for L= 1 read in
+ real space projection operators read in
+ non local Contribution for L= 1 read in
+ real space projection operators read in
+ PAW grid and wavefunctions read in
+
+ number of l-projection operators is LMAX = 4
+ number of lm-projection operators is LMMAX = 8
+
+ POTCAR: PAW_PBE N 08Apr2002
+ VRHFIN =N: s2p3
+ LEXCH = PE
+ EATOM = 264.5486 eV, 19.4438 Ry
+
+ TITEL = PAW_PBE N 08Apr2002
+ LULTRA = F use ultrasoft PP ?
+ IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
+ RPACOR = .000 partial core radius
+ POMASS = 14.001; ZVAL = 5.000 mass and valenz
+ RCORE = 1.500 outmost cutoff radius
+ RWIGS = 1.400; RWIGS = .741 wigner-seitz radius (au A)
+ ENMAX = 400.000; ENMIN = 300.000 eV
+ ICORE = 2 local potential
+ LCOR = T correct aug charges
+ LPAW = T paw PP
+ EAUG = 627.112
+ DEXC = .000
+ RMAX = 2.247 core radius for proj-oper
+ RAUG = 1.300 factor for augmentation sphere
+ RDEP = 1.514 radius for radial grids
+ QCUT = -5.562; QGAM = 11.124 optimization parameters
+
+ Description
+ l E TYP RCUT TYP RCUT
+ 0 .000 23 1.200
+ 0 .000 23 1.200
+ 1 .000 23 1.500
+ 1 .700 23 1.500
+ 2 .000 7 1.500
+ local pseudopotential read in
+ atomic valenz-charges read in
+ non local Contribution for L= 0 read in
+ real space projection operators read in
+ non local Contribution for L= 0 read in
+ real space projection operators read in
+ non local Contribution for L= 1 read in
+ real space projection operators read in
+ non local Contribution for L= 1 read in
+ real space projection operators read in
+ PAW grid and wavefunctions read in
+
+ number of l-projection operators is LMAX = 4
+ number of lm-projection operators is LMMAX = 8
+
+ PAW_PBE C 08Apr2002 :
+ energy of atom 1 EATOM= -147.1560
+ kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
+ PAW_PBE O 08Apr2002 :
+ energy of atom 2 EATOM= -432.3788
+ kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
+ PAW_PBE N 08Apr2002 :
+ energy of atom 3 EATOM= -264.5486
+ kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
+
+
+ POSCAR: Generated by cif2cell 1.0.12. Rb2MnCl4 :
+ positions in direct lattice
+ velocities in cartesian coordinates
+ exchange correlation table for LEXCH = 8
+ RHO(1)= 0.500 N(1) = 2000
+ RHO(2)= 100.500 N(2) = 4000
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ ion position nearest neighbor table
+ 1 0.000 0.000 0.000-
+ 2 0.500 0.500 0.857-
+ 3 0.500 0.500 0.143-
+ 4 0.500 0.500 0.344-
+ 5 0.500 0.500 0.656-
+ 6 0.500 0.000 0.500-
+ 7 0.000 0.500 0.500-
+
+ LATTYP: Found a simple tetragonal cell.
+ ALAT = 4.7639268220
+ C/A-ratio = 2.9389937424
+
+ Lattice vectors:
+
+ A1 = ( 4.7639268220, 0.0000000000, 0.0000000000)
+ A2 = ( 0.0000000000, 4.7639268220, 0.0000000000)
+ A3 = ( 0.0000000000, 0.0000000000, 14.0011511193)
+ Subroutine PRICEL returns:
+ Original cell was already a primitive cell.
+
+
+Analysis of symmetry for initial positions (statically):
+
+ Routine SETGRP: Setting up the symmetry group for a
+ simple tetragonal supercell.
+
+
+ Subroutine GETGRP returns: Found 16 space group operations
+ (whereof 16 operations were pure point group operations)
+ out of a pool of 16 trial point group operations.
+
+
+The static configuration has the point symmetry D_4h.
+
+Analysis of symmetry for dynamics (positions and initial velocities):
+
+ Subroutine DYNSYM returns: Found 16 space group operations
+ (whereof 16 operations were pure point group operations)
+ out of a pool of 16 trial space group operations
+ (whereof 16 operations were pure point group operations)
+ and found also 1 'primitive' translations
+
+
+The dynamic configuration has the point symmetry D_4h.
+
+Analysis of magnetic symmetry:
+
+ Subroutine MAGSYM returns: Found 16 space group operations
+ (whereof 16 operations were pure point group operations)
+ out of a pool of 16 trial space group operations
+ (whereof 16 operations were pure point group operations)
+ and found also 1 'primitive' translations
+
+
+The magnetic configuration has the point symmetry D_4h.
+
+
+ KPOINTS: Automatic mesh generated by run.sh
+
+Automatic generation of k-mesh.
+
+ Subroutine IBZKPT returns following result:
+ ===========================================
+
+ Found 6 irreducible k-points:
+
+ Following reciprocal coordinates:
+ Coordinates Weight
+ 0.000000 0.000000 0.000000 1.000000
+ 0.333333 0.000000 0.000000 4.000000
+ 0.333333 0.333333 0.000000 4.000000
+ 0.000000 0.000000 0.333333 2.000000
+ 0.333333 0.000000 0.333333 8.000000
+ 0.333333 0.333333 0.333333 8.000000
+
+ Following cartesian coordinates:
+ Coordinates Weight
+ 0.000000 0.000000 0.000000 1.000000
+ 0.357571 0.000000 0.000000 4.000000
+ 0.357571 0.357571 0.000000 4.000000
+ 0.000000 0.000000 0.121664 2.000000
+ 0.357571 0.000000 0.121664 8.000000
+ 0.357571 0.357571 0.121664 8.000000
+
+ TETIRR: Found 34 inequivalent tetrahedra from 162
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ Dimension of arrays:
+ k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 42
+ number of dos NEDOS = 301 number of ions NIONS = 7
+ non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
+ total plane-waves NPLWV = 40320
+ max r-space proj IRMAX = 1 max aug-charges IRDMAX= 1846
+ dimension x,y,z NGX = 24 NGY = 24 NGZ = 70
+ dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 140
+ support grid NGXF= 48 NGYF= 48 NGZF= 140
+ ions per type = 1 2 4
+ NGX,Y,Z is equivalent to a cutoff of 8.38, 8.38, 8.31 a.u.
+ NGXF,Y,Z is equivalent to a cutoff of 16.75, 16.75, 16.62 a.u.
+
+
+ I would recommend the setting:
+ dimension x,y,z NGX = 23 NGY = 23 NGZ = 68
+ SYSTEM = unknown system
+ POSCAR = Generated by cif2cell 1.0.12. Rb2MnCl4 :
+
+ Startparameter for this run:
+ NWRITE = 2 write-flag & timer
+ PREC = normal normal or accurate (medium, high low for compatibility)
+ ISTART = 0 job : 0-new 1-cont 2-samecut
+ ICHARG = 2 charge: 1-file 2-atom 10-const
+ ISPIN = 2 spin polarized calculation?
+ LNONCOLLINEAR = F non collinear calculations
+ LSORBIT = F spin-orbit coupling
+ INIWAV = 1 electr: 0-lowe 1-rand 2-diag
+ LASPH = T aspherical Exc in radial PAW
+ METAGGA= F non-selfconsistent MetaGGA calc.
+
+ Electronic Relaxation 1
+ ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.77 7.77 22.83*2*pi/ulx,y,z
+ ENINI = 400.0 initial cutoff
+ ENAUG = 644.9 eV augmentation charge cutoff
+ NELM = 60; NELMIN= 5; NELMDL= -5 # of ELM steps
+ EDIFF = 0.1E-01 stopping-criterion for ELM
+ LREAL = F real-space projection
+ NLSPLINE = F spline interpolate recip. space projectors
+ LCOMPAT= F compatible to vasp.4.4
+ GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
+ LMAXPAW = -100 max onsite density
+ LMAXMIX = 6 max onsite mixed and CHGCAR
+ VOSKOWN= 0 Vosko Wilk Nusair interpolation
+ ROPT = 0.00000 0.00000 0.00000
+ Ionic relaxation
+ EDIFFG = -.3E+00 stopping-criterion for IOM
+ NSW = 10 number of steps for IOM
+ NBLOCK = 1; KBLOCK = 10 inner block; outer block
+ IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
+ NFREE = 1 steps in history (QN), initial steepest desc. (CG)
+ ISIF = 3 stress and relaxation
+ IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
+ ISYM = 2 0-nonsym 1-usesym 2-fastsym
+ LCORR = T Harris-Foulkes like correction to forces
+
+ POTIM = 0.5000 time-step for ionic-motion
+ TEIN = 0.0 initial temperature
+ TEBEG = 0.0; TEEND = 0.0 temperature during run
+ SMASS = -3.00 Nose mass-parameter (am)
+ estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.519E-27a.u.
+ SCALEE = 1.0000 scale energy and forces
+ NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
+ PSTRESS= 0.0 pullay stress
+
+ Mass of Ions in am
+ POMASS = 12.01 16.00 14.00
+ Ionic Valenz
+ ZVAL = 4.00 6.00 5.00
+ Atomic Wigner-Seitz radii
+ RWIGS = -1.00 -1.00 -1.00
+ virtual crystal weights
+ VCA = 1.00 1.00 1.00
+ NELECT = 36.0000 total number of electrons
+ NUPDOWN= -1.0000 fix difference up-down
+
+ DOS related values:
+ EMIN = 10.00; EMAX =-10.00 energy-range for DOS
+ EFERMI = 0.00
+ ISMEAR = -5; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
+
+ Electronic relaxation 2 (details)
+ IALGO = 38 algorithm
+ LDIAG = T sub-space diagonalisation (order eigenvalues)
+ LSUBROT= T optimize rotation matrix (better conditioning)
+ TURBO = 0 0=normal 1=particle mesh
+ IRESTART = 0 0=no restart 2=restart with 2 vectors
+ NREBOOT = 0 no. of reboots
+ NMIN = 0 reboot dimension
+ EREF = 0.00 reference energy to select bands
+ IMIX = 4 mixing-type and parameters
+ AMIX = 0.40; BMIX = 1.00
+ AMIX_MAG = 1.60; BMIX_MAG = 1.00
+ AMIN = 0.10
+ WC = 100.; INIMIX= 1; MIXPRE= 1
+
+ Intra band minimization:
+ WEIMIN = 0.0010 energy-eigenvalue tresh-hold
+ EBREAK = 0.60E-04 absolut break condition
+ DEPER = 0.30 relativ break condition
+
+ TIME = 0.40 timestep for ELM
+
+ volume/ion in A,a.u. = 45.39 306.33
+ Fermi-wavevector in a.u.,A,eV,Ry = 0.792157 1.496959 8.537820 0.627512
+ Thomas-Fermi vector in A = 1.897839
+
+ Write flags
+ LWAVE = F write WAVECAR
+ LCHARG = T write CHGCAR
+ LVTOT = F write LOCPOT, total local potential
+ LVHAR = F write LOCPOT, Hartree potential only
+ LELF = F write electronic localiz. function (ELF)
+ LORBIT = 11 0 simple, 1 ext, 2 COOP (PROOUT)
+
+
+ Dipole corrections
+ LMONO = F monopole corrections only (constant potential shift)
+ LDIPOL = F correct potential (dipole corrections)
+ IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
+ EPSILON= 1.0000000 bulk dielectric constant
+
+ Exchange correlation treatment:
+ GGA = -- GGA type
+ LEXCH = 8 internal setting for exchange type
+ VOSKOWN= 0 Vosko Wilk Nusair interpolation
+ LHFCALC = F Hartree Fock is set to
+ LHFONE = F Hartree Fock one center treatment
+ AEXX = 0.0000 exact exchange contribution
+
+ Linear response parameters
+ LEPSILON= F determine dielectric tensor
+ LRPA = F only Hartree local field effects (RPA)
+ LNABLA = F use nabla operator in PAW spheres
+ LVEL = F velocity operator in full k-point grid
+ LINTERFAST= F fast interpolation
+ KINTER = 0 interpolate to denser k-point grid
+ CSHIFT =0.1000 complex shift for real part using Kramers Kronig
+ OMEGAMAX= -1.0 maximum frequency
+ RTIME = 0.100 relaxation time in fs
+
+ Orbital magnetization related:
+ ORBITALMAG= F switch on orbital magnetization
+ LCHIMAG = F perturbation theory with respect to B field
+ DQ = 0.001000 dq finite difference perturbation B field
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ conjugate gradient relaxation of ions
+ charge density and potential will be updated during run
+ spin polarized calculation
+ Variant of blocked Davidson
+ Davidson routine will perform the subspace rotation
+ perform sub-space diagonalisation
+ after iterative eigenvector-optimisation
+ modified Broyden-mixing scheme, WC = 100.0
+ initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
+ Hartree-type preconditioning will be used
+ using additional bands 24
+ reciprocal scheme for non local part
+ calculate Harris-corrections to forces
+ (improved forces if not selfconsistent)
+ use gradient corrections
+ use of overlap-Matrix (Vanderbilt PP)
+ Fermi weights with tetrahedron method with Bloechl corrections
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ energy-cutoff : 400.00
+ volume of cell : 317.76
+ direct lattice vectors reciprocal lattice vectors
+ 4.763926822 0.000000000 0.000000000 0.209910865 0.000000000 0.000000000
+ 0.000000000 4.763926822 0.000000000 0.000000000 0.209910865 0.000000000
+ 0.000000000 0.000000000 14.001151119 0.000000000 0.000000000 0.071422699
+
+ length of vectors
+ 4.763926822 4.763926822 14.001151119 0.209910865 0.209910865 0.071422699
+
+
+
+ k-points in units of 2pi/SCALE and weight: Automatic mesh generated by run.sh
+ 0.00000000 0.00000000 0.00000000 0.037
+ 0.35757070 0.00000000 0.00000000 0.148
+ 0.35757070 0.35757070 0.00000000 0.148
+ 0.00000000 0.00000000 0.12166433 0.074
+ 0.35757070 0.00000000 0.12166433 0.296
+ 0.35757070 0.35757070 0.12166433 0.296
+
+ k-points in reciprocal lattice and weights: Automatic mesh generated by run.sh
+ 0.00000000 0.00000000 0.00000000 0.037
+ 0.33333333 0.00000000 0.00000000 0.148
+ 0.33333333 0.33333333 0.00000000 0.148
+ 0.00000000 0.00000000 0.33333333 0.074
+ 0.33333333 0.00000000 0.33333333 0.296
+ 0.33333333 0.33333333 0.33333333 0.296
+
+ position of ions in fractional coordinates (direct lattice)
+ 0.00000000 0.00000000 0.00000000
+ 0.50000000 0.50000000 0.85656212
+ 0.50000000 0.50000000 0.14343788
+ 0.50000000 0.50000000 0.34401963
+ 0.50000000 0.50000000 0.65598037
+ 0.50000000 0.00000000 0.50000000
+ 0.00000000 0.50000000 0.50000000
+
+ position of ions in cartesian coordinates (Angst):
+ 0.00000000 0.00000000 0.00000000
+ 2.38196341 2.38196341 11.99285565
+ 2.38196341 2.38196341 2.00829547
+ 2.38196341 2.38196341 4.81667078
+ 2.38196341 2.38196341 9.18448034
+ 2.38196341 0.00000000 7.00057556
+ 0.00000000 2.38196341 7.00057556
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ k-point 1 : 0.00000.00000.0000 plane waves: 5765
+ k-point 2 : 0.33330.00000.0000 plane waves: 5760
+ k-point 3 : 0.33330.33330.0000 plane waves: 5781
+ k-point 4 : 0.00000.00000.3333 plane waves: 5754
+ k-point 5 : 0.33330.00000.3333 plane waves: 5788
+ k-point 6 : 0.33330.33330.3333 plane waves: 5754
+
+ maximum and minimum number of plane-waves per node : 742 709
+
+ maximum number of plane-waves: 5788
+ maximum index in each direction:
+ IXMAX= 7 IYMAX= 7 IZMAX= 22
+ IXMIN= -8 IYMIN= -8 IZMIN= -23
+
+ WARNING: aliasing errors must be expected set NGX to 32 to avoid them
+ WARNING: aliasing errors must be expected set NGY to 32 to avoid them
+ WARNING: aliasing errors must be expected set NGZ to 92 to avoid them
+ aliasing errors are usually negligible using standard VASP settings
+ and one can safely disregard these warnings
+
+ parallel 3D FFT for wavefunctions:
+ minimum data exchange during FFTs selected (reduces bandwidth)
+ parallel 3D FFT for charge:
+ minimum data exchange during FFTs selected (reduces bandwidth)
+
+
+ total amount of memory used by VASP on root node 42326. kBytes
+========================================================================
+
+ base : 30000. kBytes
+ nonl-proj : 913. kBytes
+ fftplans : 1518. kBytes
+ grid : 3995. kBytes
+ one-center: 6. kBytes
+ wavefun : 5894. kBytes
+
+ Broyden mixing: mesh for mixing (old mesh)
+ NGX = 15 NGY = 15 NGZ = 45
+ (NGX = 48 NGY = 48 NGZ =140)
+ gives a total of 10125 points
+
+ initial charge density was supplied:
+ charge density of overlapping atoms calculated
+ number of electron 36.0000000 magnetization 35.0000000
+ keeping initial charge density in first step
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ Maximum index for augmentation-charges 169 (set IRDMAX)
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ First call to EWALD: gamma= 0.260
+ Maximum number of real-space cells 4x 4x 2
+ Maximum number of reciprocal cells 2x 2x 5
+
+ FEWALD: cpu time 0.00: real time 0.00
+
+
+----------------------------------------- Iteration 1( 1) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.83: real time 2.83
+ BZINTS: Fermi energy: 4.339889; 36.000000 electrons
+ Band energy:***********; BLOECHL correction: -0.521451
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.46: real time 3.49
+
+ eigenvalue-minimisations : 1152
+ total energy-change (2. order) :-0.9226484E+03 (-0.1455190E+04)
+ number of electron 36.0000000 magnetization 35.0000000
+ augmentation part 36.0000000 magnetization 35.0000000
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -870.58823814
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 176.71161471
+ PAW double counting = 946.26615424 -954.37054773
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -1338.25212219
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -922.64841163 eV
+
+ energy without entropy = -922.64841163 energy(sigma->0) = -922.64841163
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 2) ---------------------------------------
+
+
+ EDDAV: cpu time 3.23: real time 3.23
+ BZINTS: Fermi energy: -4.850201; 36.000000 electrons
+ Band energy:***********; BLOECHL correction: -0.069430
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.24: real time 3.36
+
+ eigenvalue-minimisations : 1382
+ total energy-change (2. order) :-0.1312552E+04 (-0.1293705E+04)
+ number of electron 36.0000000 magnetization 35.0000000
+ augmentation part 36.0000000 magnetization 35.0000000
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -870.58823814
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 176.71161471
+ PAW double counting = 946.26615424 -954.37054773
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -2650.80367561
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -2235.19996505 eV
+
+ energy without entropy = -2235.19996505 energy(sigma->0) = -2235.19996505
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 3) ---------------------------------------
+
+
+ EDDAV: cpu time 3.13: real time 3.13
+ BZINTS: Fermi energy: -7.415067; 36.000000 electrons
+ Band energy:***********; BLOECHL correction: -0.019662
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.14: real time 3.20
+
+ eigenvalue-minimisations : 1328
+ total energy-change (2. order) :-0.4825438E+02 (-0.4700543E+02)
+ number of electron 36.0000000 magnetization 35.0000000
+ augmentation part 36.0000000 magnetization 35.0000000
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -870.58823814
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 176.71161471
+ PAW double counting = 946.26615424 -954.37054773
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -2699.05805203
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -2283.45434147 eV
+
+ energy without entropy = -2283.45434147 energy(sigma->0) = -2283.45434147
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 4) ---------------------------------------
+
+
+ EDDAV: cpu time 3.11: real time 3.11
+ BZINTS: Fermi energy: -7.447779; 36.000000 electrons
+ Band energy:***********; BLOECHL correction: -0.024216
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.12: real time 3.19
+
+ eigenvalue-minimisations : 1318
+ total energy-change (2. order) :-0.5273086E+00 (-0.5172764E+00)
+ number of electron 36.0000000 magnetization 35.0000000
+ augmentation part 36.0000000 magnetization 35.0000000
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -870.58823814
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 176.71161471
+ PAW double counting = 946.26615424 -954.37054773
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -2699.58536068
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -2283.98165012 eV
+
+ energy without entropy = -2283.98165012 energy(sigma->0) = -2283.98165012
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 5) ---------------------------------------
+
+
+ EDDAV: cpu time 3.06: real time 3.06
+ BZINTS: Fermi energy: -7.448053; 36.000000 electrons
+ Band energy:***********; BLOECHL correction: -0.024163
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.18: real time 3.42
+
+ eigenvalue-minimisations : 1294
+ total energy-change (2. order) :-0.8271972E-02 (-0.8358871E-02)
+ number of electron 36.0000078 magnetization 29.0408508
+ augmentation part 0.4557131 magnetization 19.5921207
+
+ Broyden mixing:
+ rms(total) = 0.10228E+02 rms(broyden)= 0.95712E+01
+ rms(prec ) = 0.10300E+02
+ weight for this iteration 100.00
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -870.58823814
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 176.71161471
+ PAW double counting = 946.26615424 -954.37054773
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -2699.59363265
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -2283.98992209 eV
+
+ energy without entropy = -2283.98992209 energy(sigma->0) = -2283.98992209
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 3.03: real time 3.03
+ BZINTS: Fermi energy: -0.370107; 36.000000 electrons
+ Band energy:-362.448026; BLOECHL correction: -0.127465
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.76: real time 3.83
+
+ eigenvalue-minimisations : 1266
+ total energy-change (2. order) : 0.2392708E+04 (-0.1133289E+04)
+ number of electron 36.0000325 magnetization 26.6850656
+ augmentation part 2.3048042 magnetization 17.2097811
+
+ Broyden mixing:
+ rms(total) = 0.10744E+02 rms(broyden)= 0.10347E+02
+ rms(prec ) = 0.11853E+02
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.4619
+ 0.4619
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -972.78866086
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 343.88693171
+ PAW double counting = 2301.71785936 -2319.23444972
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -362.44802557
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = 108.71838240 eV
+
+ energy without entropy = 108.71838240 energy(sigma->0) = 108.71838240
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 7) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.68: real time 2.68
+ BZINTS: Fermi energy: -2.562655; 36.000000 electrons
+ Band energy:-318.535191; BLOECHL correction: -0.002503
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.42: real time 3.49
+
+ eigenvalue-minimisations : 1088
+ total energy-change (2. order) :-0.1819603E+02 (-0.3160003E+02)
+ number of electron 36.0000243 magnetization 24.4524562
+ augmentation part 1.6447259 magnetization 17.2408945
+
+ Broyden mixing:
+ rms(total) = 0.47008E+01 rms(broyden)= 0.46639E+01
+ rms(prec ) = 0.60962E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6587
+ 0.6587 0.6587
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -940.09457887
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 239.20311078
+ PAW double counting = 5055.55841913 -5063.19413915
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -318.53519067
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = 90.52234870 eV
+
+ energy without entropy = 90.52234870 energy(sigma->0) = 90.52234870
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 8) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.89: real time 2.89
+ BZINTS: Fermi energy: -3.114132; 36.000000 electrons
+ Band energy:-314.337342; BLOECHL correction: 0.000000
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.62: real time 3.69
+
+ eigenvalue-minimisations : 1202
+ total energy-change (2. order) : 0.5763847E+01 (-0.8822161E+01)
+ number of electron 36.0000178 magnetization 23.1103080
+ augmentation part 1.1514211 magnetization 10.9925559
+
+ Broyden mixing:
+ rms(total) = 0.38872E+01 rms(broyden)= 0.38741E+01
+ rms(prec ) = 0.46921E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.4965
+ 0.6049 0.6049 0.2797
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -934.16605454
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 235.51240369
+ PAW double counting = 3866.63140776 -3874.93894662
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -314.33734219
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = 96.28619557 eV
+
+ energy without entropy = 96.28619557 energy(sigma->0) = 96.28619557
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 9) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.75: real time 2.76
+ BZINTS: Fermi energy: -2.701732; 36.000000 electrons
+ Band energy:-325.975263; BLOECHL correction: -0.000505
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.49: real time 3.59
+
+ eigenvalue-minimisations : 1124
+ total energy-change (2. order) :-0.2772273E+02 (-0.4530646E+01)
+ number of electron 36.0000150 magnetization 23.5122426
+ augmentation part 1.0656472 magnetization 6.0016532
+
+ Broyden mixing:
+ rms(total) = 0.29813E+01 rms(broyden)= 0.29760E+01
+ rms(prec ) = 0.30891E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.4660
+ 0.6221 0.6221 0.3098 0.3098
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -923.91409113
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 209.20127240
+ PAW double counting = 3430.74636548 -3439.07954072
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -325.97526338
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = 68.56347012 eV
+
+ energy without entropy = 68.56347012 energy(sigma->0) = 68.56347012
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 10) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.81: real time 2.81
+ BZINTS: Fermi energy: -3.850199; 36.000000 electrons
+ Band energy:-343.759716; BLOECHL correction: -0.011133
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.55: real time 3.63
+
+ eigenvalue-minimisations : 1164
+ total energy-change (2. order) :-0.2131058E+02 (-0.3997716E+00)
+ number of electron 36.0000255 magnetization 23.0947408
+ augmentation part 1.6192853 magnetization 10.7521179
+
+ Broyden mixing:
+ rms(total) = 0.26592E+01 rms(broyden)= 0.26511E+01
+ rms(prec ) = 0.29130E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.3863
+ 0.6318 0.6318 0.3029 0.3029 0.0620
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -910.84362434
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 192.52595115
+ PAW double counting = 3193.78904423 -3202.04349000
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -343.75971555
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = 47.25289297 eV
+
+ energy without entropy = 47.25289297 energy(sigma->0) = 47.25289297
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 11) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.65: real time 2.65
+ BZINTS: Fermi energy: -3.606995; 36.000000 electrons
+ Band energy:-343.487482; BLOECHL correction: -0.000429
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.38: real time 3.47
+
+ eigenvalue-minimisations : 1072
+ total energy-change (2. order) :-0.5337828E+01 (-0.1277838E+00)
+ number of electron 36.0000164 magnetization 22.6772008
+ augmentation part 1.1760348 magnetization 5.2327775
+
+ Broyden mixing:
+ rms(total) = 0.21095E+01 rms(broyden)= 0.21035E+01
+ rms(prec ) = 0.22246E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5748
+ 1.0348 1.0348 0.4440 0.4440 0.3709 0.1203
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -912.25617664
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 188.45832778
+ PAW double counting = 2976.33780701 -2984.72213827
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -343.48748249
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = 41.91506487 eV
+
+ energy without entropy = 41.91506487 energy(sigma->0) = 41.91506487
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 12) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.67: real time 2.68
+ BZINTS: Fermi energy: -5.000776; 36.000000 electrons
+ Band energy:-374.949077; BLOECHL correction: 0.000000
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.40: real time 3.60
+
+ eigenvalue-minimisations : 1086
+ total energy-change (2. order) :-0.4224714E+02 (-0.9846787E+00)
+ number of electron 36.0000282 magnetization 22.4411772
+ augmentation part 1.8047656 magnetization 10.3004978
+
+ Broyden mixing:
+ rms(total) = 0.23500E+01 rms(broyden)= 0.23451E+01
+ rms(prec ) = 0.26785E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5320
+ 1.0853 1.0853 0.4567 0.4567 0.3298 0.2083 0.1019
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -892.03137360
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 157.47605436
+ PAW double counting = 1984.29730143 -1992.70971232
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -374.94907697
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -0.33207963 eV
+
+ energy without entropy = -0.33207963 energy(sigma->0) = -0.33207963
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 13) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.84: real time 2.84
+ BZINTS: Fermi energy: -5.121785; 36.000000 electrons
+ Band energy:-379.173618; BLOECHL correction: -0.005553
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.58: real time 3.66
+
+ eigenvalue-minimisations : 1178
+ total energy-change (2. order) :-0.5265898E+01 (-0.1639168E+00)
+ number of electron 36.0000301 magnetization 22.2459225
+ augmentation part 1.8830347 magnetization 11.3325956
+
+ Broyden mixing:
+ rms(total) = 0.26387E+01 rms(broyden)= 0.26376E+01
+ rms(prec ) = 0.30366E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.4795
+ 1.0714 1.0714 0.4490 0.4490 0.3527 0.1182 0.1624 0.1624
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -889.62012931
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 154.09669613
+ PAW double counting = 1773.78781903 -1782.27347272
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -379.17361788
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -5.59797728 eV
+
+ energy without entropy = -5.59797728 energy(sigma->0) = -5.59797728
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 14) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.77: real time 2.77
+ BZINTS: Fermi energy: -5.150164; 36.000000 electrons
+ Band energy:-377.860271; BLOECHL correction: -0.005153
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.50: real time 3.57
+
+ eigenvalue-minimisations : 1136
+ total energy-change (2. order) : 0.8931602E+00 (-0.1710598E-01)
+ number of electron 36.0000294 magnetization 20.9718255
+ augmentation part 1.8561531 magnetization 9.6576061
+
+ Broyden mixing:
+ rms(total) = 0.24589E+01 rms(broyden)= 0.24589E+01
+ rms(prec ) = 0.28309E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6510
+ 1.3458 1.3458 0.6769 0.6769 0.4927 0.4927 0.3584 0.3584 0.1116
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -889.95856500
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 154.10037335
+ PAW double counting = 1748.71932591 -1757.29040754
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -377.86027125
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -4.70481704 eV
+
+ energy without entropy = -4.70481704 energy(sigma->0) = -4.70481704
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 15) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.75: real time 2.76
+ BZINTS: Fermi energy: -5.425996; 36.000000 electrons
+ Band energy:-383.884751; BLOECHL correction: 0.000000
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.48: real time 3.56
+
+ eigenvalue-minimisations : 1132
+ total energy-change (2. order) :-0.8509743E+01 (-0.4831812E+00)
+ number of electron 36.0000307 magnetization 19.6020504
+ augmentation part 1.9203460 magnetization 9.1667754
+
+ Broyden mixing:
+ rms(total) = 0.26122E+01 rms(broyden)= 0.26115E+01
+ rms(prec ) = 0.30184E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7194
+ 1.4971 1.4971 0.9121 0.9121 0.5396 0.5396 0.4643 0.3599 0.3599 0.1117
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -885.55788904
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 147.45513415
+ PAW double counting = 1300.83968674 -1309.65146779
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -383.88475119
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -13.21455964 eV
+
+ energy without entropy = -13.21455964 energy(sigma->0) = -13.21455964
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 16) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.45
+ EDDAV: cpu time 2.73: real time 2.73
+ BZINTS: Fermi energy: -5.323126; 36.000000 electrons
+ Band energy:-384.797470; BLOECHL correction: -0.012000
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.47: real time 3.54
+
+ eigenvalue-minimisations : 1116
+ total energy-change (2. order) :-0.1692632E+01 (-0.1890965E+00)
+ number of electron 36.0000195 magnetization 19.3632907
+ augmentation part 1.4355723 magnetization 2.2883329
+
+ Broyden mixing:
+ rms(total) = 0.86931E+00 rms(broyden)= 0.86045E+00
+ rms(prec ) = 0.10396E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6676
+ 1.4905 1.4905 0.9068 0.9068 0.5541 0.5541 0.4815 0.3570 0.3570 0.1117
+ 0.1335
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -883.20644577
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 144.78821645
+ PAW double counting = 1085.40634655 -1094.68256586
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -384.79747003
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -14.90719119 eV
+
+ energy without entropy = -14.90719119 energy(sigma->0) = -14.90719119
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 17) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.75: real time 2.78
+ BZINTS: Fermi energy: -5.424161; 36.000000 electrons
+ Band energy:-385.238448; BLOECHL correction: -0.016071
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.48: real time 3.61
+
+ eigenvalue-minimisations : 1096
+ total energy-change (2. order) :-0.5044259E+00 (-0.1064502E-01)
+ number of electron 36.0000219 magnetization 19.3072037
+ augmentation part 1.5502792 magnetization 3.6647098
+
+ Broyden mixing:
+ rms(total) = 0.59448E+00 rms(broyden)= 0.59275E+00
+ rms(prec ) = 0.61770E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6259
+ 1.4937 1.4937 0.9156 0.9156 0.5501 0.5501 0.4977 0.3582 0.3582 0.1117
+ 0.1328 0.1328
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -882.71036170
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 144.36687105
+ PAW double counting = 1034.67865419 -1044.09306044
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -385.23844762
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -15.41161704 eV
+
+ energy without entropy = -15.41161704 energy(sigma->0) = -15.41161704
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 18) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.47: real time 2.48
+ BZINTS: Fermi energy: -5.403874; 36.000000 electrons
+ Band energy:-385.090134; BLOECHL correction: -0.015545
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.21: real time 3.29
+
+ eigenvalue-minimisations : 976
+ total energy-change (2. order) :-0.5564040E-01 (-0.1150897E-02)
+ number of electron 36.0000209 magnetization 18.8768030
+ augmentation part 1.5056121 magnetization 2.6816077
+
+ Broyden mixing:
+ rms(total) = 0.57787E+00 rms(broyden)= 0.57760E+00
+ rms(prec ) = 0.65191E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7020
+ 2.0609 1.1332 0.9584 0.9584 0.7473 0.7473 0.5805 0.5107 0.3595 0.3595
+ 0.4023 0.1117 0.1964
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -882.81577358
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 144.28518876
+ PAW double counting = 1032.05898272 -1041.49024931
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -385.09013352
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -15.46725745 eV
+
+ energy without entropy = -15.46725745 energy(sigma->0) = -15.46725745
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 19) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.94: real time 2.94
+ BZINTS: Fermi energy: -5.449735; 36.000000 electrons
+ Band energy:-383.465199; BLOECHL correction: -0.014889
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.68: real time 3.84
+
+ eigenvalue-minimisations : 1232
+ total energy-change (2. order) :-0.5638876E+00 (-0.1465955E-01)
+ number of electron 36.0000210 magnetization 18.4445069
+ augmentation part 1.5073135 magnetization 2.4038605
+
+ Broyden mixing:
+ rms(total) = 0.46649E+00 rms(broyden)= 0.46648E+00
+ rms(prec ) = 0.54289E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7561
+ 2.6146 1.1953 1.1953 0.8434 0.8434 0.7813 0.7813 0.4914 0.4914 0.3570
+ 0.3570 0.1117 0.2938 0.2288
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -884.29085689
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.76492124
+ PAW double counting = 998.51954621 -1008.14428377
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -383.46519936
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.03114508 eV
+
+ energy without entropy = -16.03114508 energy(sigma->0) = -16.03114508
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 20) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.84: real time 2.85
+ BZINTS: Fermi energy: -5.507484; 36.000000 electrons
+ Band energy:-382.905782; BLOECHL correction: -0.001229
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.58: real time 3.66
+
+ eigenvalue-minimisations : 1182
+ total energy-change (2. order) :-0.9095041E+00 (-0.1634946E-01)
+ number of electron 36.0000267 magnetization 18.3896369
+ augmentation part 1.7273238 magnetization 6.2117871
+
+ Broyden mixing:
+ rms(total) = 0.15905E+01 rms(broyden)= 0.15843E+01
+ rms(prec ) = 0.18457E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7256
+ 2.5664 1.2476 1.2476 0.8652 0.8652 0.7867 0.7867 0.5200 0.5200 0.3592
+ 0.3592 0.1117 0.3151 0.2245 0.1084
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -885.15756373
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.29111950
+ PAW double counting = 963.07128730 -972.82443793
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -382.90578176
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.94064915 eV
+
+ energy without entropy = -16.94064915 energy(sigma->0) = -16.94064915
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 21) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.76: real time 2.76
+ BZINTS: Fermi energy: -5.484878; 36.000000 electrons
+ Band energy:-382.291243; BLOECHL correction: -0.001616
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.50: real time 3.57
+
+ eigenvalue-minimisations : 1136
+ total energy-change (2. order) : 0.2186693E+00 (-0.6197707E-02)
+ number of electron 36.0000264 magnetization 18.3834540
+ augmentation part 1.7102575 magnetization 6.1916572
+
+ Broyden mixing:
+ rms(total) = 0.15663E+01 rms(broyden)= 0.15661E+01
+ rms(prec ) = 0.18499E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6809
+ 2.5239 1.2443 1.2443 0.8608 0.8608 0.7904 0.7904 0.5190 0.5190 0.3592
+ 0.3592 0.1117 0.3154 0.2241 0.0861 0.0861
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -885.63976306
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.41020315
+ PAW double counting = 960.18294465 -969.96884953
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -382.29124253
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.72197984 eV
+
+ energy without entropy = -16.72197984 energy(sigma->0) = -16.72197984
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 22) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.45
+ EDDAV: cpu time 2.35: real time 2.36
+ BZINTS: Fermi energy: -5.481795; 36.000000 electrons
+ Band energy:-382.243893; BLOECHL correction: -0.001554
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.09: real time 3.18
+
+ eigenvalue-minimisations : 916
+ total energy-change (2. order) : 0.5915827E-01 (-0.2691017E-03)
+ number of electron 36.0000264 magnetization 18.3497996
+ augmentation part 1.7083283 magnetization 6.1570172
+
+ Broyden mixing:
+ rms(total) = 0.15648E+01 rms(broyden)= 0.15648E+01
+ rms(prec ) = 0.18512E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6632
+ 2.5046 1.2208 1.2208 0.8636 0.8636 0.8334 0.7539 0.5190 0.5190 0.3597
+ 0.3597 0.3145 0.1117 0.2242 0.2488 0.1782 0.1782
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -885.66247118
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.44812963
+ PAW double counting = 959.20684455 -968.99615879
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -382.24389326
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.66282157 eV
+
+ energy without entropy = -16.66282157 energy(sigma->0) = -16.66282157
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 23) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 1.99: real time 1.99
+ BZINTS: Fermi energy: -5.483525; 36.000000 electrons
+ Band energy:-382.000084; BLOECHL correction: -0.001742
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 2.73: real time 2.81
+
+ eigenvalue-minimisations : 708
+ total energy-change (2. order) : 0.2253046E-01 (-0.1284185E-03)
+ number of electron 36.0000263 magnetization 18.1793582
+ augmentation part 1.7075277 magnetization 5.9868555
+
+ Broyden mixing:
+ rms(total) = 0.15536E+01 rms(broyden)= 0.15536E+01
+ rms(prec ) = 0.18390E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6871
+ 2.5675 1.2948 1.2948 0.8536 0.8536 0.7873 0.7873 0.4070 0.4070 0.5264
+ 0.5264 0.3432 0.3432 0.3614 0.3614 0.1117 0.3185 0.2233
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -885.86947653
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.44490502
+ PAW double counting = 957.43991580 -967.24027938
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -382.00008350
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.64029111 eV
+
+ energy without entropy = -16.64029111 energy(sigma->0) = -16.64029111
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 24) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.43: real time 2.43
+ BZINTS: Fermi energy: -5.484569; 36.000000 electrons
+ Band energy:-380.844096; BLOECHL correction: -0.008400
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.18: real time 3.26
+
+ eigenvalue-minimisations : 960
+ total energy-change (2. order) : 0.3787254E-01 (-0.3714354E-02)
+ number of electron 36.0000259 magnetization 17.9554132
+ augmentation part 1.7008462 magnetization 5.4790605
+
+ Broyden mixing:
+ rms(total) = 0.13677E+01 rms(broyden)= 0.13675E+01
+ rms(prec ) = 0.16030E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7550
+ 2.6673 1.6279 1.6279 0.8446 0.8446 0.4929 0.4929 0.8030 0.8030 0.5696
+ 0.5696 0.5505 0.5505 0.5172 0.1117 0.3639 0.3639 0.3205 0.2232
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -886.86503661
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.37197117
+ PAW double counting = 960.88423636 -970.73422049
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -380.84409648
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.60241858 eV
+
+ energy without entropy = -16.60241858 energy(sigma->0) = -16.60241858
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 25) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.56: real time 2.56
+ BZINTS: Fermi energy: -5.473958; 36.000000 electrons
+ Band energy:-379.716010; BLOECHL correction: -0.008148
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.30: real time 3.48
+
+ eigenvalue-minimisations : 1024
+ total energy-change (2. order) :-0.1097232E+00 (-0.3544671E-02)
+ number of electron 36.0000251 magnetization 17.6692000
+ augmentation part 1.6707282 magnetization 4.7645423
+
+ Broyden mixing:
+ rms(total) = 0.11191E+01 rms(broyden)= 0.11189E+01
+ rms(prec ) = 0.13198E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8034
+ 2.7350 2.5126 1.3438 0.7834 0.7834 0.8536 0.8536 0.4789 0.4789 0.8358
+ 0.8358 0.5913 0.5913 0.5035 0.5035 0.1117 0.3640 0.3640 0.3211 0.2232
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -887.93684630
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.26606407
+ PAW double counting = 977.10293201 -987.01300926
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -379.71600977
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.71214178 eV
+
+ energy without entropy = -16.71214178 energy(sigma->0) = -16.71214178
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 26) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.63: real time 2.67
+ BZINTS: Fermi energy: -5.444933; 36.000000 electrons
+ Band energy:-378.605065; BLOECHL correction: -0.015666
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.37: real time 3.49
+
+ eigenvalue-minimisations : 1040
+ total energy-change (2. order) :-0.6503848E-01 (-0.9170618E-02)
+ number of electron 36.0000220 magnetization 17.6501353
+ augmentation part 1.5482718 magnetization 2.5334432
+
+ Broyden mixing:
+ rms(total) = 0.21401E+00 rms(broyden)= 0.19699E+00
+ rms(prec ) = 0.21021E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8582
+ 3.1762 3.1762 1.1362 1.1362 0.9971 0.9971 0.8111 0.8111 0.4794 0.4794
+ 0.6636 0.6636 0.4978 0.4978 0.5583 0.5583 0.1117 0.3639 0.3639 0.3207
+ 0.2232
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -888.97267570
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.16389942
+ PAW double counting = 999.93621679 -1009.88428341
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -378.60506484
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.77718026 eV
+
+ energy without entropy = -16.77718026 energy(sigma->0) = -16.77718026
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 27) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.69: real time 2.69
+ BZINTS: Fermi energy: -5.432710; 36.000000 electrons
+ Band energy:-378.397695; BLOECHL correction: -0.017512
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.44: real time 3.51
+
+ eigenvalue-minimisations : 1098
+ total energy-change (2. order) :-0.2018599E+00 (-0.3719164E-02)
+ number of electron 36.0000204 magnetization 17.6766866
+ augmentation part 1.4741004 magnetization 1.6955757
+
+ Broyden mixing:
+ rms(total) = 0.47936E+00 rms(broyden)= 0.47694E+00
+ rms(prec ) = 0.57289E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8261
+ 3.1241 3.1241 1.0700 1.0700 0.9834 0.9834 0.8300 0.8300 0.4795 0.4795
+ 0.6769 0.6769 0.5100 0.5100 0.5916 0.5257 0.1117 0.3637 0.3637 0.2232
+ 0.3206 0.3258
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -889.28984567
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.06921673
+ PAW double counting = 1007.84208839 -1017.78753161
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -378.39769544
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.97904012 eV
+
+ energy without entropy = -16.97904012 energy(sigma->0) = -16.97904012
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 28) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.32: real time 2.32
+ BZINTS: Fermi energy: -5.472471; 36.000000 electrons
+ Band energy:-378.857666; BLOECHL correction: -0.018286
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.06: real time 3.14
+
+ eigenvalue-minimisations : 890
+ total energy-change (2. order) :-0.2281953E-01 (-0.1043841E-02)
+ number of electron 36.0000212 magnetization 17.6708969
+ augmentation part 1.5105470 magnetization 2.2336587
+
+ Broyden mixing:
+ rms(total) = 0.28629E+00 rms(broyden)= 0.28612E+00
+ rms(prec ) = 0.35367E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8714
+ 3.8676 3.1368 1.2705 1.2705 0.8301 0.8301 0.9684 0.9684 0.4794 0.4794
+ 0.5584 0.5584 0.6648 0.6648 0.4956 0.4956 0.5597 0.5597 0.1117 0.3639
+ 0.3639 0.3207 0.2232
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -888.83571525
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.04467939
+ PAW double counting = 1005.62963586 -1015.56752111
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -378.85766601
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.00185964 eV
+
+ energy without entropy = -17.00185964 energy(sigma->0) = -17.00185964
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 29) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.58: real time 2.58
+ BZINTS: Fermi energy: -5.497943; 36.000000 electrons
+ Band energy:-379.572736; BLOECHL correction: -0.011858
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.32: real time 3.41
+
+ eigenvalue-minimisations : 1032
+ total energy-change (2. order) :-0.5295062E-01 (-0.8117762E-02)
+ number of electron 36.0000240 magnetization 17.6536068
+ augmentation part 1.6270230 magnetization 4.1929894
+
+ Broyden mixing:
+ rms(total) = 0.77380E+00 rms(broyden)= 0.77064E+00
+ rms(prec ) = 0.93865E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8771
+ 3.7156 3.7156 1.2673 1.2673 1.0198 1.0198 0.8273 0.8273 0.4797 0.4797
+ 0.5905 0.5905 0.6342 0.6342 0.5172 0.5172 0.5272 0.5272 0.5088 0.1117
+ 0.3639 0.3639 0.3208 0.2232
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -888.16347889
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.01709726
+ PAW double counting = 1009.96001611 -1019.88043596
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -379.57273626
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.05481026 eV
+
+ energy without entropy = -17.05481026 energy(sigma->0) = -17.05481026
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 30) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.35: real time 2.35
+ BZINTS: Fermi energy: -5.494685; 36.000000 electrons
+ Band energy:-379.647528; BLOECHL correction: -0.015616
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.09: real time 3.17
+
+ eigenvalue-minimisations : 906
+ total energy-change (2. order) : 0.8343585E-01 (-0.2038725E-02)
+ number of electron 36.0000220 magnetization 17.6971628
+ augmentation part 1.5467898 magnetization 2.5975052
+
+ Broyden mixing:
+ rms(total) = 0.16866E+00 rms(broyden)= 0.16335E+00
+ rms(prec ) = 0.17969E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.9175
+ 3.8297 3.8297 1.4571 1.4571 1.3014 1.3014 0.8187 0.8187 0.4795 0.4795
+ 0.5667 0.5667 0.6930 0.6930 0.5228 0.5228 0.5888 0.5888 0.5708 0.1117
+ 0.4666 0.3639 0.3639 0.3207 0.2232
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -888.06005370
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.04877678
+ PAW double counting = 1016.53708167 -1026.43437903
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -379.64752761
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.97137441 eV
+
+ energy without entropy = -16.97137441 energy(sigma->0) = -16.97137441
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 31) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.40: real time 2.40
+ BZINTS: Fermi energy: -5.516541; 36.000000 electrons
+ Band energy:-380.412354; BLOECHL correction: -0.017659
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.14: real time 3.22
+
+ eigenvalue-minimisations : 936
+ total energy-change (2. order) :-0.7076655E-01 (-0.6142418E-02)
+ number of electron 36.0000212 magnetization 17.7305008
+ augmentation part 1.5028843 magnetization 2.1459600
+
+ Broyden mixing:
+ rms(total) = 0.34122E+00 rms(broyden)= 0.34013E+00
+ rms(prec ) = 0.42157E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8972
+ 3.5491 3.5491 1.7061 1.4409 1.3258 1.3258 0.8110 0.8110 0.4795 0.4795
+ 0.5625 0.5625 0.7801 0.7801 0.5192 0.5192 0.5844 0.5844 0.5781 0.1117
+ 0.5166 0.4782 0.3639 0.3639 0.3207 0.2232
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -887.34381368
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 142.99628844
+ PAW double counting = 1009.96411332 -1019.83110284
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -380.41235367
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.04214096 eV
+
+ energy without entropy = -17.04214096 energy(sigma->0) = -17.04214096
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 32) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.22: real time 2.22
+ BZINTS: Fermi energy: -5.525404; 36.000000 electrons
+ Band energy:-380.672699; BLOECHL correction: -0.017894
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 2.96: real time 3.04
+
+ eigenvalue-minimisations : 836
+ total energy-change (2. order) : 0.1823482E-01 (-0.7037587E-03)
+ number of electron 36.0000216 magnetization 17.7269622
+ augmentation part 1.5246116 magnetization 2.3379787
+
+ Broyden mixing:
+ rms(total) = 0.20905E+00 rms(broyden)= 0.20900E+00
+ rms(prec ) = 0.25417E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8931
+ 3.3880 3.3880 2.3778 1.4353 1.4353 1.1070 0.8072 0.8072 0.8614 0.8614
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+ 0.5069 0.5069 0.3639 0.3639 0.3207 0.2232 0.3427
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -887.07916398
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.00527489
+ PAW double counting = 1004.70449623 -1014.56654217
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -380.67269859
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.02390614 eV
+
+ energy without entropy = -17.02390614 energy(sigma->0) = -17.02390614
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 1( 33) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 1.94: real time 1.94
+ BZINTS: Fermi energy: -5.524662; 36.000000 electrons
+ Band energy:-380.758518; BLOECHL correction: -0.015843
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 2.57: real time 2.65
+
+ eigenvalue-minimisations : 680
+ total energy-change (2. order) : 0.3254863E-03 (-0.9965746E-03)
+ number of electron 36.0000216 magnetization 17.7269622
+ augmentation part 1.5246116 magnetization 2.3379787
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 17.30938353
+ Ewald energy TEWEN = -969.27828165
+ -1/2 Hartree DENC = -886.97754990
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 142.99189151
+ PAW double counting = 1001.89283652 -1011.75696793
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -380.75851833
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.02358066 eV
+
+ energy without entropy = -17.02358066 energy(sigma->0) = -17.02358066
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+
+--------------------------------------------------------------------------------------------------------
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+
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+
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+
+--------------------------------------------------------------------------------------------------------
+
+
+ soft charge-density along one line, spin component 1
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+ total charge-density along one line
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+ soft charge-density along one line, spin component 2
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
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+ pseudopotential strength for first ion, spin component: 1
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+
+
+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
+
+
+
+
+ total charge
+
+# of ion s p d tot
+----------------------------------------
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+ 2 1.649 2.996 0.000 4.645
+ 3 1.649 2.996 0.000 4.645
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+ 7 1.377 1.867 0.000 3.245
+------------------------------------------------
+tot 9.870 14.321 0.000 24.191
+
+
+
+ magnetization (x)
+
+# of ion s p d tot
+----------------------------------------
+ 1 0.030 0.873 0.000 0.903
+ 2 0.017 1.459 0.000 1.476
+ 3 0.017 1.459 0.000 1.476
+ 4 0.044 1.849 0.000 1.892
+ 5 0.044 1.849 0.000 1.892
+ 6 0.043 1.869 0.000 1.912
+ 7 0.043 1.867 0.000 1.910
+------------------------------------------------
+tot 0.236 11.225 0.000 11.461
+
+ CHARGE: cpu time 0.10: real time 0.10
+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 0.40: real time 0.40
+ STRESS: cpu time 0.54: real time 0.54
+ FORHAR: cpu time 0.03: real time 0.03
+ MIXING: cpu time 0.02: real time 0.02
+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 17.30938 17.30938 17.30938
+ Ewald -332.98962 -332.98962 -303.30041 0.00000 0.00000 0.00000
+ Hartree 298.64207 298.64207 292.06301 0.00000 0.00000 0.00000
+ E(xc) -152.79875 -152.79875 -153.28992 0.00000 0.00000 0.00000
+ Local -456.56886 -456.56886 -463.46457 0.00000 0.00000 0.00000
+ n-local -68.80803 -60.05341 -61.26837 -1.57614 0.01936 0.07807
+ augment 16.27607 16.27607 12.08604 0.00000 0.00000 0.00000
+ Kinetic 687.44191 657.09259 658.50721 6.01848 -0.07051 -0.29747
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total -2.29317 -2.29317 -1.35763 0.00000 0.00000 0.00000
+ in kB -11.56255 -11.56255 -6.84540 0.00000 0.00000 0.00000
+ external pressure = -9.99 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 317.76
+ direct lattice vectors reciprocal lattice vectors
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+
+ length of vectors
+ 4.763926822 4.763926822 14.001151119 0.209910865 0.209910865 0.071422699
+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
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+ -----------------------------------------------------------------------------------------------
+ 0.622E-12 -.312E-11 0.946E-12 0.478E-15 -.196E-14 -.355E-13 0.108E-18 -.217E-18 0.000E+00 -.134E-12 -.246E-12 0.359E-12
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
+ 2.38196 2.38196 11.99286 0.000000 0.000000 0.287504
+ 2.38196 2.38196 2.00830 0.000000 0.000000 -0.287504
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+ 2.38196 0.00000 7.00058 0.000000 0.000000 0.000000
+ 0.00000 2.38196 7.00058 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -17.023581 eV
+
+ energy without entropy= -17.023581 energy(sigma->0) = -17.023581
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ POTLOK: cpu time 0.62: real time 0.62
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ WAVPRE: cpu time 0.01: real time 0.02
+ FEWALD: cpu time 0.00: real time 0.00
+ GENKIN: cpu time 0.00: real time 0.00
+ ORTHCH: cpu time 0.09: real time 0.09
+ LOOP+: cpu time 112.79: real time 116.32
+
+
+----------------------------------------- Iteration 2( 1) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.57: real time 2.57
+ BZINTS: Fermi energy: -4.865464; 36.000000 electrons
+ Band energy:-358.225449; BLOECHL correction: -0.010249
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.11: real time 0.12
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.31: real time 3.35
+
+ eigenvalue-minimisations : 1030
+ total energy-change (2. order) :-0.7025640E+00 (-0.1061675E+01)
+ number of electron 36.0000153 magnetization 18.3464260
+ augmentation part 1.3350489 magnetization 0.9461828
+
+ Broyden mixing:
+ rms(total) = 0.11846E+01 rms(broyden)= 0.11813E+01
+ rms(prec ) = 0.14166E+01
+ weight for this iteration 100.00
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 18.03852971
+ Ewald energy TEWEN = -984.05502549
+ -1/2 Hartree DENC = -898.05035401
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 144.87635532
+ PAW double counting = 1001.96774268 -1011.83189530
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -358.22544866
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.72647015 eV
+
+ energy without entropy = -17.72647015 energy(sigma->0) = -17.72647015
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 2( 2) ---------------------------------------
+
+
+ POTLOK: cpu time 0.19: real time 0.19
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.82: real time 2.82
+ BZINTS: Fermi energy: -5.413449; 36.000000 electrons
+ Band energy:-397.256194; BLOECHL correction: -0.007476
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.57: real time 3.64
+
+ eigenvalue-minimisations : 1156
+ total energy-change (2. order) :-0.4733438E+01 (-0.1026816E+01)
+ number of electron 36.0000203 magnetization 17.8163203
+ augmentation part 1.9883778 magnetization 9.1046599
+
+ Broyden mixing:
+ rms(total) = 0.34020E+01 rms(broyden)= 0.34002E+01
+ rms(prec ) = 0.40078E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.2094
+ 0.2094
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 18.03852971
+ Ewald energy TEWEN = -984.05502549
+ -1/2 Hartree DENC = -866.66771909
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 147.59679636
+ PAW double counting = 963.19708225 -972.86700390
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -397.25619399
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -22.45990855 eV
+
+ energy without entropy = -22.45990855 energy(sigma->0) = -22.45990855
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 2( 3) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.75: real time 2.76
+ BZINTS: Fermi energy: -5.090486; 36.000000 electrons
+ Band energy:-378.739671; BLOECHL correction: -0.009843
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.49: real time 3.65
+
+ eigenvalue-minimisations : 1130
+ total energy-change (2. order) : 0.3777521E+01 (-0.4779216E+00)
+ number of electron 36.0000201 magnetization 17.7113115
+ augmentation part 1.7613484 magnetization 5.6416491
+
+ Broyden mixing:
+ rms(total) = 0.16532E+01 rms(broyden)= 0.16513E+01
+ rms(prec ) = 0.20106E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.2835
+ 0.2835 0.2835
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 18.03852971
+ Ewald energy TEWEN = -984.05502549
+ -1/2 Hartree DENC = -876.86924023
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.35747792
+ PAW double counting = 986.51648608 -996.48457012
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -378.73967063
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.68238716 eV
+
+ energy without entropy = -18.68238716 energy(sigma->0) = -18.68238716
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 2( 4) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.76: real time 2.76
+ BZINTS: Fermi energy: -4.964814; 36.000000 electrons
+ Band energy:-373.740236; BLOECHL correction: -0.008659
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.49: real time 3.57
+
+ eigenvalue-minimisations : 1138
+ total energy-change (2. order) : 0.1105234E+01 (-0.1393925E+00)
+ number of electron 36.0000204 magnetization 17.7970026
+ augmentation part 1.7474868 magnetization 5.7185968
+
+ Broyden mixing:
+ rms(total) = 0.15081E+01 rms(broyden)= 0.15071E+01
+ rms(prec ) = 0.18454E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.3761
+ 0.3391 0.3391 0.4502
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 18.03852971
+ Ewald energy TEWEN = -984.05502549
+ -1/2 Hartree DENC = -880.62876044
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.17863390
+ PAW double counting = 991.91076976 -1001.83469045
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -373.74023605
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.57715346 eV
+
+ energy without entropy = -17.57715346 energy(sigma->0) = -17.57715346
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 2( 5) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.79: real time 2.79
+ BZINTS: Fermi energy: -5.031939; 36.028115 electrons
+ Band energy:-376.713959; BLOECHL correction: -0.010674
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.52: real time 3.60
+
+ eigenvalue-minimisations : 1152
+ total energy-change (2. order) :-0.1091270E+01 (-0.1677589E-01)
+ number of electron 36.0281357 magnetization 17.8802411
+ augmentation part 1.7644523 magnetization 5.8345705
+
+ Broyden mixing:
+ rms(total) = 0.15665E+01 rms(broyden)= 0.15665E+01
+ rms(prec ) = 0.19225E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5684
+ 0.7452 0.7452 0.3915 0.3915
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 18.03852971
+ Ewald energy TEWEN = -984.05502549
+ -1/2 Hartree DENC = -878.96347861
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.36775548
+ PAW double counting = 989.54258841 -999.43845960
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -376.71395893
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.66842344 eV
+
+ energy without entropy = -18.66842344 energy(sigma->0) = -18.66842344
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 2( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.77: real time 2.78
+ BZINTS: Fermi energy: -5.069482; 36.000000 electrons
+ Band energy:-378.540133; BLOECHL correction: -0.009597
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.51: real time 3.59
+
+ eigenvalue-minimisations : 1138
+ total energy-change (2. order) :-0.8019464E+00 (-0.1099611E+00)
+ number of electron 36.0000191 magnetization 17.5319243
+ augmentation part 1.7736963 magnetization 5.4609045
+
+ Broyden mixing:
+ rms(total) = 0.15465E+01 rms(broyden)= 0.15413E+01
+ rms(prec ) = 0.19146E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5378
+ 0.7476 0.7476 0.3912 0.3912 0.4115
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 18.03852971
+ Ewald energy TEWEN = -984.05502549
+ -1/2 Hartree DENC = -878.12953978
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.55903315
+ PAW double counting = 988.70819759 -998.60505762
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -378.54013295
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -19.47036979 eV
+
+ energy without entropy = -19.47036979 energy(sigma->0) = -19.47036979
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 2( 7) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.80: real time 2.80
+ BZINTS: Fermi energy: -5.117622; 36.000000 electrons
+ Band energy:-371.230817; BLOECHL correction: -0.008596
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.54: real time 3.61
+
+ eigenvalue-minimisations : 1162
+ total energy-change (2. order) : 0.1312124E+01 (-0.1081728E+01)
+ number of electron 36.0000155 magnetization 17.6719633
+ augmentation part 1.3522028 magnetization 0.3243198
+
+ Broyden mixing:
+ rms(total) = 0.11897E+01 rms(broyden)= 0.11878E+01
+ rms(prec ) = 0.14392E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5365
+ 0.6011 0.8514 0.5009 0.5009 0.3824 0.3824
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 18.03852971
+ Ewald energy TEWEN = -984.05502549
+ -1/2 Hartree DENC = -883.58656076
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.01600010
+ PAW double counting = 995.73019234 -1005.62418970
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -371.23081732
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.15824552 eV
+
+ energy without entropy = -18.15824552 energy(sigma->0) = -18.15824552
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 2( 8) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.86: real time 2.86
+ BZINTS: Fermi energy: -5.071443; 36.000000 electrons
+ Band energy:-376.973214; BLOECHL correction: 0.000000
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.59: real time 3.65
+
+ eigenvalue-minimisations : 1184
+ total energy-change (2. order) : 0.3943685E+00 (-0.7206817E-01)
+ number of electron 36.0000179 magnetization 17.3050991
+ augmentation part 1.7835341 magnetization 5.2113600
+
+ Broyden mixing:
+ rms(total) = 0.15950E+01 rms(broyden)= 0.15872E+01
+ rms(prec ) = 0.19216E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6697
+ 1.6570 0.4691 0.7715 0.5550 0.5550 0.3400 0.3400
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 18.03852971
+ Ewald energy TEWEN = -984.05502549
+ -1/2 Hartree DENC = -877.52939988
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.10946003
+ PAW double counting = 995.37374779 -1005.28160042
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -376.97321439
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.76387706 eV
+
+ energy without entropy = -17.76387706 energy(sigma->0) = -17.76387706
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 2( 9) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.82: real time 2.83
+ BZINTS: Fermi energy: -5.114899; 36.000000 electrons
+ Band energy:-372.726803; BLOECHL correction: -0.019505
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.56: real time 3.65
+
+ eigenvalue-minimisations : 1168
+ total energy-change (2. order) :-0.1484194E+01 (-0.1722201E+01)
+ number of electron 36.0000153 magnetization 17.2682563
+ augmentation part 1.3031621 magnetization 0.2984854
+
+ Broyden mixing:
+ rms(total) = 0.14118E+01 rms(broyden)= 0.14027E+01
+ rms(prec ) = 0.17927E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6113
+ 1.7706 0.4722 0.7741 0.5514 0.5514 0.3441 0.3441 0.0825
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 18.03852971
+ Ewald energy TEWEN = -984.05502549
+ -1/2 Hartree DENC = -883.02112054
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 142.93097081
+ PAW double counting = 1004.83836480 -1014.80661283
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -372.72680268
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -19.24807061 eV
+
+ energy without entropy = -19.24807061 energy(sigma->0) = -19.24807061
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 2( 10) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.67: real time 2.70
+ BZINTS: Fermi energy: -5.135903; 36.000000 electrons
+ Band energy:-372.915908; BLOECHL correction: -0.017642
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.40: real time 3.52
+
+ eigenvalue-minimisations : 1056
+ total energy-change (2. order) :-0.1752628E+00 (-0.1120155E-01)
+ number of electron 36.0000153 magnetization 17.3382485
+ augmentation part 1.2938415 magnetization 0.3655885
+
+ Broyden mixing:
+ rms(total) = 0.14509E+01 rms(broyden)= 0.14504E+01
+ rms(prec ) = 0.18559E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5844
+ 1.7025 0.7699 0.5738 0.5738 0.4634 0.3482 0.3482 0.2494 0.2305
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 18.03852971
+ Ewald energy TEWEN = -984.05502549
+ -1/2 Hartree DENC = -882.81337159
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 142.74998896
+ PAW double counting = 1005.31768614 -1015.29885911
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -372.91590763
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -19.42333342 eV
+
+ energy without entropy = -19.42333342 energy(sigma->0) = -19.42333342
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 2( 11) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.55: real time 2.55
+ BZINTS: Fermi energy: -5.080036; 36.000000 electrons
+ Band energy:-372.900692; BLOECHL correction: -0.013929
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.18: real time 3.24
+
+ eigenvalue-minimisations : 1020
+ total energy-change (2. order) :-0.5379443E-02 (-0.8575388E-02)
+ number of electron 36.0000153 magnetization 17.3382485
+ augmentation part 1.2938415 magnetization 0.3655885
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 18.03852971
+ Ewald energy TEWEN = -984.05502549
+ -1/2 Hartree DENC = -882.95325110
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 142.85385100
+ PAW double counting = 1004.98700820 -1014.95275880
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -372.90069196
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -19.42871286 eV
+
+ energy without entropy = -19.42871286 energy(sigma->0) = -19.42871286
+
+
+--------------------------------------------------------------------------------------------------------
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+
+
+
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+ k-point 4 : 0.0000 0.0000 0.3333
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+ k-point 5 : 0.3333 0.0000 0.3333
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+ k-point 6 : 0.3333 0.3333 0.3333
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+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ soft charge-density along one line, spin component 1
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ soft charge-density along one line, spin component 2
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ pseudopotential strength for first ion, spin component: 1
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+ pseudopotential strength for first ion, spin component: 2
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+ total augmentation occupancy for first ion, spin component: 1
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+ total augmentation occupancy for first ion, spin component: 2
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+ 0.000 0.000 0.000 0.000 -0.018 0.000 0.000 0.000
+
+
+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
+
+
+
+
+ total charge
+
+# of ion s p d tot
+----------------------------------------
+ 1 1.095 1.735 0.000 2.830
+ 2 1.641 2.395 0.000 4.036
+ 3 1.641 2.395 0.000 4.036
+ 4 1.373 1.877 0.000 3.250
+ 5 1.373 1.877 0.000 3.250
+ 6 1.374 1.873 0.000 3.247
+ 7 1.373 1.877 0.000 3.250
+------------------------------------------------
+tot 9.870 14.029 0.000 23.899
+
+
+
+ magnetization (x)
+
+# of ion s p d tot
+----------------------------------------
+ 1 0.031 1.416 0.000 1.447
+ 2 0.015 1.997 0.000 2.012
+ 3 0.015 1.997 0.000 2.012
+ 4 0.044 1.874 0.000 1.918
+ 5 0.044 1.874 0.000 1.918
+ 6 0.043 1.873 0.000 1.916
+ 7 0.044 1.876 0.000 1.920
+------------------------------------------------
+tot 0.235 12.907 0.000 13.142
+
+ CHARGE: cpu time 0.10: real time 0.10
+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 0.40: real time 0.40
+ STRESS: cpu time 0.54: real time 0.54
+ FORHAR: cpu time 0.03: real time 0.03
+ MIXING: cpu time 0.01: real time 0.01
+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 18.03853 18.03853 18.03853
+ Ewald -336.29614 -336.29614 -311.46391 0.00000 0.00000 0.00000
+ Hartree 282.32754 282.32754 249.06359 0.00000 0.00000 0.00000
+ E(xc) -152.57871 -152.57871 -152.63603 0.00000 0.00000 0.00000
+ Local -438.47603 -438.47603 -424.07760 0.00000 0.00000 0.00000
+ n-local -62.03900 -61.78739 -60.57257 0.64249 0.00221 0.01329
+ augment 11.16695 11.16695 10.39581 0.00000 0.00000 0.00000
+ Kinetic 665.42889 665.10943 659.97426 -2.17423 -0.00569 -0.04891
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total -12.46189 -12.46189 -11.27793 0.00000 0.00000 0.00000
+ in kB -65.48172 -65.48172 -59.26053 0.00000 0.00000 0.00000
+ external pressure = -63.41 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 304.91
+ direct lattice vectors reciprocal lattice vectors
+ 4.688637181 0.000000000 0.000000000 0.213281592 0.000000000 0.000000000
+ 0.000000000 4.688637181 0.000000000 0.000000000 0.213281592 0.000000000
+ 0.000000000 0.000000000 13.870148695 0.000000000 0.000000000 0.072097280
+
+ length of vectors
+ 4.688637181 4.688637181 13.870148695 0.213281592 0.213281592 0.072097280
+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ 0.143E-15 0.835E-16 -.299E-14 0.116E-14 0.235E-15 -.548E-14 0.369E-29 0.422E-29 0.000E+00 -.948E-14 0.142E-13 0.312E-13
+ 0.162E-12 -.303E-12 -.234E+02 -.905E-15 0.717E-15 0.362E+02 0.599E-21 -.303E-19 0.106E+01 0.125E-11 -.136E-12 -.137E+02
+ 0.147E-12 0.121E-12 0.234E+02 -.859E-15 -.527E-15 -.362E+02 -.599E-21 0.303E-19 -.106E+01 -.133E-11 -.322E-12 0.137E+02
+ 0.801E-13 -.206E-12 0.552E+02 0.183E-14 0.958E-15 -.535E+02 0.528E-21 0.604E-21 -.200E+00 -.692E-12 -.274E-12 -.150E+01
+ 0.824E-13 -.788E-13 -.552E+02 0.159E-14 -.349E-15 0.535E+02 -.528E-21 -.738E-20 0.200E+00 0.646E-12 0.236E-12 0.150E+01
+ 0.805E-13 0.726E-15 -.899E-13 0.292E-14 -.191E-14 0.924E-21 -.318E-27 -.363E-27 0.000E+00 -.221E-13 -.144E-12 -.853E-14
+ 0.506E-15 0.836E-13 0.238E-12 -.541E-14 0.271E-15 0.213E-13 -.328E-27 -.375E-27 0.000E+00 -.252E-13 0.331E-14 0.448E-13
+ -----------------------------------------------------------------------------------------------
+ 0.553E-12 -.382E-12 0.164E-11 0.319E-15 -.603E-15 -.355E-13 -.489E-27 -.678E-20 -.555E-16 -.179E-12 -.622E-12 0.300E-12
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
+ 2.34432 2.34432 11.89438 0.000000 0.000000 0.175868
+ 2.34432 2.34432 1.97576 0.000000 0.000000 -0.175868
+ 2.34432 2.34432 4.76960 0.000000 0.000000 -0.007754
+ 2.34432 2.34432 9.10055 0.000000 0.000000 0.007754
+ 2.34432 0.00000 6.93507 0.000000 0.000000 0.000000
+ 0.00000 2.34432 6.93507 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -19.428713 eV
+
+ energy without entropy= -19.428713 energy(sigma->0) = -19.428713
+
+ d Force = 0.6466109E-02[ 0.486E-02, 0.807E-02] d Energy = 0.2405132E+01-0.240E+01
+ d Force = 0.1219400E+01[ 0.121E+01, 0.123E+01] d Ewald = 0.1477674E+02-0.136E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ POTLOK: cpu time 0.61: real time 0.62
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ Steepest descent step on ions:
+ trial-energy change: -2.405132 1 .order -0.298830 -0.093330 -0.504331
+ (g-gl).g = 0.933E-01 g.g = 0.933E-01 gl.gl = 0.000E+00
+ g(Force) = 0.814E-02 g(Stress)= 0.852E-01 ortho = 0.000E+00
+ gamma = 0.00000
+ trial = 1.00000
+ opt step = 4.00000 (harmonic = 4.00000) maximal distance =0.05547973
+ next E = -20.684903 (d E = -3.66132)
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ WAVPRE: cpu time 0.02: real time 0.02
+ FEWALD: cpu time 0.00: real time 0.00
+ GENKIN: cpu time 0.00: real time 0.00
+ ORTHCH: cpu time 0.09: real time 0.09
+ LOOP+: cpu time 40.40: real time 41.56
+
+
+----------------------------------------- Iteration 3( 1) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.45
+ EDDAV: cpu time 2.61: real time 2.61
+ BZINTS: Fermi energy: -3.212262; 36.000000 electrons
+ Band energy:-305.666106; BLOECHL correction: -0.044114
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.35: real time 3.44
+
+ eigenvalue-minimisations : 1054
+ total energy-change (2. order) :-0.4854805E+01 (-0.7795202E+01)
+ number of electron 35.9999962 magnetization 17.6867645
+ augmentation part 1.0935664 magnetization 1.9813757
+
+ Broyden mixing:
+ rms(total) = 0.20969E+01 rms(broyden)= 0.20955E+01
+ rms(prec ) = 0.27020E+01
+ weight for this iteration 100.00
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.49127825
+ Ewald energy TEWEN = -1030.57081912
+ -1/2 Hartree DENC = -917.21698056
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 149.05875703
+ PAW double counting = 1004.37388877 -1014.30178213
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -305.66610644
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -24.27813859 eV
+
+ energy without entropy = -24.27813859 energy(sigma->0) = -24.27813859
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 3( 2) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.45
+ EDDAV: cpu time 2.93: real time 2.93
+ BZINTS: Fermi energy: -5.411669; 36.000000 electrons
+ Band energy:-382.783840; BLOECHL correction: -0.008149
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.66: real time 3.73
+
+ eigenvalue-minimisations : 1220
+ total energy-change (2. order) : 0.4415327E+01 (-0.6951790E+01)
+ number of electron 35.9999878 magnetization 16.8605383
+ augmentation part 1.8889515 magnetization 7.8294601
+
+ Broyden mixing:
+ rms(total) = 0.31671E+01 rms(broyden)= 0.31647E+01
+ rms(prec ) = 0.37717E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.2915
+ 0.2915
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.49127825
+ Ewald energy TEWEN = -1030.57081912
+ -1/2 Hartree DENC = -835.79492346
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 148.81657403
+ PAW double counting = 923.62003329 -933.19474060
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -382.78383970
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -19.86281170 eV
+
+ energy without entropy = -19.86281170 energy(sigma->0) = -19.86281170
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 3( 3) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.70: real time 2.70
+ BZINTS: Fermi energy: -3.331463; 36.000000 electrons
+ Band energy:-360.298435; BLOECHL correction: -0.003659
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.43: real time 3.50
+
+ eigenvalue-minimisations : 1094
+ total energy-change (2. order) : 0.6038828E+01 (-0.1711452E+01)
+ number of electron 35.9999936 magnetization 16.6115592
+ augmentation part 1.6070824 magnetization 4.5939801
+
+ Broyden mixing:
+ rms(total) = 0.12717E+01 rms(broyden)= 0.12673E+01
+ rms(prec ) = 0.18993E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.4517
+ 0.4517 0.4517
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.49127825
+ Ewald energy TEWEN = -1030.57081912
+ -1/2 Hartree DENC = -849.75818544
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 146.77230301
+ PAW double counting = 962.38590429 -972.39965495
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -360.29843545
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -13.82398380 eV
+
+ energy without entropy = -13.82398380 energy(sigma->0) = -13.82398380
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 3( 4) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.95: real time 2.95
+ BZINTS: Fermi energy: -3.724290; 36.000000 electrons
+ Band energy:-353.203504; BLOECHL correction: -0.004878
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.68: real time 3.85
+
+ eigenvalue-minimisations : 1232
+ total energy-change (2. order) : 0.1710611E+01 (-0.8084314E+00)
+ number of electron 35.9999930 magnetization 16.4862020
+ augmentation part 1.6950774 magnetization 4.3667283
+
+ Broyden mixing:
+ rms(total) = 0.12080E+01 rms(broyden)= 0.12073E+01
+ rms(prec ) = 0.15886E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5193
+ 0.6300 0.6300 0.2979
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.49127825
+ Ewald energy TEWEN = -1030.57081912
+ -1/2 Hartree DENC = -854.24830097
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 145.77041582
+ PAW double counting = 973.49083134 -983.39689941
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -353.20350391
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -12.11337240 eV
+
+ energy without entropy = -12.11337240 energy(sigma->0) = -12.11337240
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 3( 5) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 3.12: real time 3.12
+ BZINTS: Fermi energy: -4.115653; 36.000000 electrons
+ Band energy:-350.018498; BLOECHL correction: -0.005242
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.85: real time 3.92
+
+ eigenvalue-minimisations : 1318
+ total energy-change (2. order) :-0.5010405E+01 (-0.1009022E+01)
+ number of electron 35.9999957 magnetization 16.6046101
+ augmentation part 1.2280929 magnetization -0.7175844
+
+ Broyden mixing:
+ rms(total) = 0.18202E+01 rms(broyden)= 0.18187E+01
+ rms(prec ) = 0.22116E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.4731
+ 0.6509 0.4870 0.4870 0.2674
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.49127825
+ Ewald energy TEWEN = -1030.57081912
+ -1/2 Hartree DENC = -861.30416416
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 144.62619787
+ PAW double counting = 988.74813622 -998.64953370
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -350.01849822
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.12377726 eV
+
+ energy without entropy = -17.12377726 energy(sigma->0) = -17.12377726
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 3( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.92: real time 2.92
+ BZINTS: Fermi energy: -4.186724; 36.000000 electrons
+ Band energy:-359.006696; BLOECHL correction: -0.016826
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.66: real time 3.74
+
+ eigenvalue-minimisations : 1220
+ total energy-change (2. order) : 0.4207704E+00 (-0.2182945E+00)
+ number of electron 35.9999970 magnetization 16.6324079
+ augmentation part 1.4536778 magnetization 1.0394409
+
+ Broyden mixing:
+ rms(total) = 0.83618E+00 rms(broyden)= 0.82990E+00
+ rms(prec ) = 0.89455E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.3877
+ 0.6555 0.4858 0.4858 0.2680 0.0433
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.49127825
+ Ewald energy TEWEN = -1030.57081912
+ -1/2 Hartree DENC = -850.59639343
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.23691125
+ PAW double counting = 983.42710524 -993.23801853
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -359.00669614
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.70300688 eV
+
+ energy without entropy = -16.70300688 energy(sigma->0) = -16.70300688
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 3( 7) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.42: real time 0.45
+ EDDAV: cpu time 2.88: real time 2.88
+ BZINTS: Fermi energy: -4.129687; 36.000000 electrons
+ Band energy:-359.958870; BLOECHL correction: -0.017379
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.60: real time 3.69
+
+ eigenvalue-minimisations : 1200
+ total energy-change (2. order) :-0.7690371E-01 (-0.2336298E-01)
+ number of electron 35.9999970 magnetization 16.8765626
+ augmentation part 1.4674941 magnetization 1.2875435
+
+ Broyden mixing:
+ rms(total) = 0.78585E+00 rms(broyden)= 0.78552E+00
+ rms(prec ) = 0.84660E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5708
+ 0.7843 0.7843 0.6019 0.4952 0.4952 0.2642
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.49127825
+ Ewald energy TEWEN = -1030.57081912
+ -1/2 Hartree DENC = -849.71158591
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.22054069
+ PAW double counting = 983.00925252 -992.81333285
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -359.95886977
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.77991059 eV
+
+ energy without entropy = -16.77991059 energy(sigma->0) = -16.77991059
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 3( 8) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.73: real time 2.73
+ BZINTS: Fermi energy: -4.100366; 36.000000 electrons
+ Band energy:-364.967614; BLOECHL correction: -0.012012
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.47: real time 3.55
+
+ eigenvalue-minimisations : 1124
+ total energy-change (2. order) :-0.1494470E+01 (-0.2930598E-01)
+ number of electron 35.9999929 magnetization 16.8351664
+ augmentation part 1.7272116 magnetization 4.7863197
+
+ Broyden mixing:
+ rms(total) = 0.12676E+01 rms(broyden)= 0.12652E+01
+ rms(prec ) = 0.16384E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6429
+ 1.5907 0.4803 0.4803 0.6479 0.5205 0.5205 0.2602
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.49127825
+ Ewald energy TEWEN = -1030.57081912
+ -1/2 Hartree DENC = -846.10816419
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.13616788
+ PAW double counting = 983.05734589 -992.86620050
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -364.96761393
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.27438012 eV
+
+ energy without entropy = -18.27438012 energy(sigma->0) = -18.27438012
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 3( 9) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.79: real time 2.79
+ BZINTS: Fermi energy: -4.650761; 36.000000 electrons
+ Band energy:-366.362994; BLOECHL correction: -0.020422
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.52: real time 3.60
+
+ eigenvalue-minimisations : 1152
+ total energy-change (2. order) : 0.7414976E+00 (-0.3820255E-01)
+ number of electron 35.9999967 magnetization 16.9522227
+ augmentation part 1.4574580 magnetization 0.7038984
+
+ Broyden mixing:
+ rms(total) = 0.73347E+00 rms(broyden)= 0.73141E+00
+ rms(prec ) = 0.83712E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5903
+ 1.3826 0.4992 0.4992 0.5514 0.5514 0.2591 0.5256 0.4543
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.49127825
+ Ewald energy TEWEN = -1030.57081912
+ -1/2 Hartree DENC = -843.75372883
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.00910882
+ PAW double counting = 995.09793223 -1004.99728555
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -366.36299388
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.53288248 eV
+
+ energy without entropy = -17.53288248 energy(sigma->0) = -17.53288248
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 3( 10) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.45
+ EDDAV: cpu time 2.70: real time 2.70
+ BZINTS: Fermi energy: -4.609780; 36.000000 electrons
+ Band energy:-365.868784; BLOECHL correction: -0.018334
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.32: real time 3.40
+
+ eigenvalue-minimisations : 1108
+ total energy-change (2. order) :-0.8396711E-03 (-0.5902281E-02)
+ number of electron 35.9999967 magnetization 16.9522227
+ augmentation part 1.4574580 magnetization 0.7038984
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.49127825
+ Ewald energy TEWEN = -1030.57081912
+ -1/2 Hartree DENC = -844.24546174
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.02979801
+ PAW double counting = 997.06163748 -1006.98499653
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -365.86878410
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.53372215 eV
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+ energy without entropy = -17.53372215 energy(sigma->0) = -17.53372215
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+
+--------------------------------------------------------------------------------------------------------
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+ k-point 6 : 0.3333 0.3333 0.3333
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+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ soft charge-density along one line, spin component 1
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+ total charge-density along one line
+
+ soft charge-density along one line, spin component 2
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
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+ pseudopotential strength for first ion, spin component: 1
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+
+
+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
+
+
+
+
+ total charge
+
+# of ion s p d tot
+----------------------------------------
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+ 2 1.632 2.842 0.000 4.475
+ 3 1.632 2.842 0.000 4.475
+ 4 1.369 1.922 0.000 3.291
+ 5 1.369 1.922 0.000 3.291
+ 6 1.371 1.919 0.000 3.289
+ 7 1.369 1.924 0.000 3.293
+------------------------------------------------
+tot 9.815 14.367 0.000 24.181
+
+
+
+ magnetization (x)
+
+# of ion s p d tot
+----------------------------------------
+ 1 0.029 0.978 0.000 1.008
+ 2 0.017 1.574 0.000 1.591
+ 3 0.017 1.574 0.000 1.591
+ 4 0.045 1.876 0.000 1.921
+ 5 0.045 1.876 0.000 1.921
+ 6 0.047 1.913 0.000 1.960
+ 7 0.049 1.917 0.000 1.966
+------------------------------------------------
+tot 0.249 11.709 0.000 11.958
+
+ CHARGE: cpu time 0.10: real time 0.10
+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 0.40: real time 0.40
+ STRESS: cpu time 0.54: real time 0.54
+ FORHAR: cpu time 0.03: real time 0.03
+ MIXING: cpu time 0.01: real time 0.01
+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 20.49128 20.49128 20.49128
+ Ewald -346.27457 -346.27457 -338.02270 0.00000 0.00000 0.00000
+ Hartree 278.91721 278.91721 279.48921 0.00000 0.00000 0.00000
+ E(xc) -153.00018 -153.00018 -152.45828 0.00000 0.00000 0.00000
+ Local -402.31458 -402.31458 -469.92066 0.00000 0.00000 0.00000
+ n-local -58.48795 -56.39154 -74.26120 -0.55859 -0.01186 -0.01355
+ augment 12.03814 12.03814 18.06606 0.00000 0.00000 0.00000
+ Kinetic 651.39996 643.41872 709.70164 2.08180 0.04050 0.04520
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total -0.17311 -0.17311 -6.91466 0.00000 0.00000 0.00000
+ in kB -1.03329 -1.03329 -41.27384 0.00000 0.00000 0.00000
+ external pressure = -14.45 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 268.41
+ direct lattice vectors reciprocal lattice vectors
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+ 0.000000000 4.462768259 0.000000000 0.000000000 0.224076166 0.000000000
+ 0.000000000 0.000000000 13.477141422 0.000000000 0.000000000 0.074199711
+
+ length of vectors
+ 4.462768259 4.462768259 13.477141422 0.224076166 0.224076166 0.074199711
+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ -.368E-15 -.402E-15 -.198E-14 -.618E-15 0.426E-15 0.152E-13 -.854E-28 -.976E-28 0.000E+00 -.777E-14 -.191E-13 0.403E-13
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+ 0.720E-13 -.586E-12 -.648E+02 0.421E-14 0.155E-14 0.612E+02 -.121E-18 -.954E-19 0.113E+01 0.129E-12 0.202E-13 0.286E+01
+ 0.778E-13 0.703E-15 -.173E-12 0.624E-15 -.857E-15 -.142E-13 0.220E-29 0.252E-29 0.000E+00 -.204E-13 0.506E-13 -.158E-12
+ 0.108E-14 0.820E-13 0.239E-12 -.719E-14 0.133E-15 -.711E-14 0.210E-29 0.241E-29 0.000E+00 -.212E-13 -.560E-13 -.976E-13
+ -----------------------------------------------------------------------------------------------
+ 0.581E-12 -.320E-11 0.224E-11 0.244E-14 -.381E-16 -.711E-14 -.120E-27 0.163E-18 -.222E-15 -.217E-12 -.175E-12 0.142E-12
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
+ 2.23138 2.23138 11.59779 0.000000 0.000000 -0.049068
+ 2.23138 2.23138 1.87935 0.000000 0.000000 0.049068
+ 2.23138 2.23138 4.62857 0.000000 0.000000 -0.354843
+ 2.23138 2.23138 8.84857 0.000000 0.000000 0.354843
+ 2.23138 0.00000 6.73857 0.000000 0.000000 0.000000
+ 0.00000 2.23138 6.73857 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -17.533722 eV
+
+ energy without entropy= -17.533722 energy(sigma->0) = -17.533722
+
+ d Force = 0.7261779E-02[ 0.211E-03, 0.143E-01] d Energy =-0.1894991E+01 0.190E+01
+ d Force = 0.3427804E+01[ 0.330E+01, 0.355E+01] d Ewald = 0.4651579E+02-0.431E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ POTLOK: cpu time 0.62: real time 0.62
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ WAVPRE: cpu time 0.01: real time 0.01
+ FEWALD: cpu time 0.00: real time 0.00
+ GENKIN: cpu time 0.00: real time 0.00
+ ORTHCH: cpu time 0.09: real time 0.09
+ LOOP+: cpu time 37.80: real time 38.95
+
+
+----------------------------------------- Iteration 4( 1) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.76: real time 2.76
+ BZINTS: Fermi energy: -4.283374; 36.000000 electrons
+ Band energy:-354.019591; BLOECHL correction: -0.021130
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.49: real time 3.51
+
+ eigenvalue-minimisations : 1140
+ total energy-change (2. order) :-0.1252776E+00 (-0.2279751E+00)
+ number of electron 35.9999969 magnetization 17.6426811
+ augmentation part 1.3913717 magnetization 0.8686477
+
+ Broyden mixing:
+ rms(total) = 0.89766E+00 rms(broyden)= 0.89600E+00
+ rms(prec ) = 0.10695E+01
+ weight for this iteration 100.00
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.92984147
+ Ewald energy TEWEN = -1038.43360576
+ -1/2 Hartree DENC = -849.80600823
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 144.04608892
+ PAW double counting = 997.68707496 -1007.61558633
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -354.01959067
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.65816005 eV
+
+ energy without entropy = -17.65816005 energy(sigma->0) = -17.65816005
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 4( 2) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.85: real time 2.85
+ BZINTS: Fermi energy: -5.113956; 36.000000 electrons
+ Band energy:-378.186789; BLOECHL correction: -0.009685
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.58: real time 3.65
+
+ eigenvalue-minimisations : 1182
+ total energy-change (2. order) :-0.4013126E+00 (-0.8764142E+00)
+ number of electron 35.9999910 magnetization 17.1938510
+ augmentation part 1.9563387 magnetization 8.2943504
+
+ Broyden mixing:
+ rms(total) = 0.31562E+01 rms(broyden)= 0.31532E+01
+ rms(prec ) = 0.37154E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.1959
+ 0.1959
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.92984147
+ Ewald energy TEWEN = -1038.43360576
+ -1/2 Hartree DENC = -829.22863662
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 146.82978923
+ PAW double counting = 973.00969211 -982.53338983
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -378.18678883
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.05947264 eV
+
+ energy without entropy = -18.05947264 energy(sigma->0) = -18.05947264
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 4( 3) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.45
+ EDDAV: cpu time 2.68: real time 2.68
+ BZINTS: Fermi energy: -4.268909; 36.000000 electrons
+ Band energy:-365.714166; BLOECHL correction: -0.013988
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.41: real time 3.52
+
+ eigenvalue-minimisations : 1090
+ total energy-change (2. order) :-0.1742317E+00 (-0.3284080E+00)
+ number of electron 35.9999946 magnetization 17.1291581
+ augmentation part 1.7428470 magnetization 5.0782061
+
+ Broyden mixing:
+ rms(total) = 0.14522E+01 rms(broyden)= 0.14504E+01
+ rms(prec ) = 0.18110E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.2584
+ 0.2584 0.2584
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.92984147
+ Ewald energy TEWEN = -1038.43360576
+ -1/2 Hartree DENC = -837.78590903
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.18550834
+ PAW double counting = 991.76409621 -1001.73309478
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -365.71416636
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.23370432 eV
+
+ energy without entropy = -18.23370432 energy(sigma->0) = -18.23370432
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 4( 4) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.81: real time 2.83
+ BZINTS: Fermi energy: -4.421912; 36.000000 electrons
+ Band energy:-362.306626; BLOECHL correction: -0.018785
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.11
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.55: real time 3.65
+
+ eigenvalue-minimisations : 1134
+ total energy-change (2. order) : 0.6651490E+00 (-0.5389057E-01)
+ number of electron 35.9999978 magnetization 17.1408114
+ augmentation part 1.4967399 magnetization 1.5539431
+
+ Broyden mixing:
+ rms(total) = 0.46127E+00 rms(broyden)= 0.45180E+00
+ rms(prec ) = 0.48988E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.1828
+ 0.2578 0.2578 0.0328
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.92984147
+ Ewald energy TEWEN = -1038.43360576
+ -1/2 Hartree DENC = -840.54186444
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.16697473
+ PAW double counting = 995.60838244 -1005.54528374
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -362.30662566
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.56855537 eV
+
+ energy without entropy = -17.56855537 energy(sigma->0) = -17.56855537
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 4( 5) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.58: real time 2.58
+ BZINTS: Fermi energy: -4.418838; 36.000000 electrons
+ Band energy:-362.578739; BLOECHL correction: -0.019344
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.31: real time 3.39
+
+ eigenvalue-minimisations : 1044
+ total energy-change (2. order) :-0.3505077E-01 (-0.2723017E-02)
+ number of electron 35.9999978 magnetization 17.2334739
+ augmentation part 1.4989365 magnetization 1.6458247
+
+ Broyden mixing:
+ rms(total) = 0.42682E+00 rms(broyden)= 0.42639E+00
+ rms(prec ) = 0.46455E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.4381
+ 0.6380 0.6380 0.2382 0.2382
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.92984147
+ Ewald energy TEWEN = -1038.43360576
+ -1/2 Hartree DENC = -840.31486300
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.16999184
+ PAW double counting = 995.85399674 -1005.78385447
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -362.57873855
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.60360614 eV
+
+ energy without entropy = -17.60360614 energy(sigma->0) = -17.60360614
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 4( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.66: real time 2.67
+ BZINTS: Fermi energy: -4.354691; 36.000000 electrons
+ Band energy:-363.941289; BLOECHL correction: -0.020946
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.40: real time 3.47
+
+ eigenvalue-minimisations : 1094
+ total energy-change (2. order) :-0.3071162E-01 (-0.5350105E-02)
+ number of electron 35.9999982 magnetization 17.2472287
+ augmentation part 1.5066618 magnetization 1.6639294
+
+ Broyden mixing:
+ rms(total) = 0.38723E+00 rms(broyden)= 0.38670E+00
+ rms(prec ) = 0.42355E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.3982
+ 0.6666 0.6666 0.2406 0.2406 0.1767
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 20.92984147
+ Ewald energy TEWEN = -1038.43360576
+ -1/2 Hartree DENC = -839.01057634
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.20335785
+ PAW double counting = 997.38795379 -1007.32362560
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -363.94128878
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.63431776 eV
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+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 4( 7) ---------------------------------------
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+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.41: real time 2.41
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+ DOS: cpu time 0.01: real time 0.01
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+ 7 1.368 1.917 0.000 3.286
+------------------------------------------------
+tot 9.802 14.388 0.000 24.190
+
+
+
+ magnetization (x)
+
+# of ion s p d tot
+----------------------------------------
+ 1 0.037 0.901 0.000 0.938
+ 2 0.018 1.528 0.000 1.546
+ 3 0.018 1.528 0.000 1.546
+ 4 0.043 1.881 0.000 1.924
+ 5 0.043 1.881 0.000 1.924
+ 6 0.046 1.908 0.000 1.954
+ 7 0.048 1.912 0.000 1.959
+------------------------------------------------
+tot 0.253 11.538 0.000 11.791
+
+ CHARGE: cpu time 0.10: real time 0.10
+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 0.40: real time 0.40
+ STRESS: cpu time 0.54: real time 0.54
+ FORHAR: cpu time 0.03: real time 0.03
+ MIXING: cpu time 0.01: real time 0.01
+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 20.92984 20.92984 20.92984
+ Ewald -347.89394 -347.89394 -342.64675 0.00000 0.00000 0.00000
+ Hartree 278.97384 278.97384 279.65767 0.00000 0.00000 0.00000
+ E(xc) -153.27829 -153.27829 -152.66204 0.00000 0.00000 0.00000
+ Local -400.53060 -400.53060 -464.70808 0.00000 0.00000 0.00000
+ n-local -58.30660 -56.66757 -74.18146 -0.08029 -0.00281 -0.00280
+ augment 12.22869 12.22869 18.66842 0.00000 0.00000 0.00000
+ Kinetic 650.01364 643.69080 710.34216 0.46668 0.01092 0.01001
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total -0.20531 -0.20531 -4.60023 0.00000 0.00000 0.00000
+ in kB -1.25175 -1.25175 -28.04665 0.00000 0.00000 0.00000
+ external pressure = -10.18 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 262.79
+ direct lattice vectors reciprocal lattice vectors
+ 4.426219612 0.000000000 0.000000000 0.225926431 0.000000000 0.000000000
+ 0.000000000 4.426219612 0.000000000 0.000000000 0.225926431 0.000000000
+ 0.000000000 0.000000000 13.413547528 0.000000000 0.000000000 0.074551493
+
+ length of vectors
+ 4.426219612 4.426219612 13.413547528 0.225926431 0.225926431 0.074551493
+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ -.474E-15 -.551E-15 -.165E-14 0.876E-15 0.108E-14 -.624E-14 -.660E-29 -.754E-29 0.000E+00 -.961E-14 0.391E-13 0.846E-14
+ 0.178E-12 -.784E-12 -.333E+02 -.135E-14 0.484E-17 0.311E+02 -.224E-19 -.121E-19 -.106E+00 0.422E-13 -.430E-12 0.232E+01
+ 0.181E-12 -.305E-13 0.333E+02 0.122E-14 -.230E-15 -.311E+02 0.224E-19 0.121E-19 0.106E+00 -.195E-12 -.999E-13 -.232E+01
+ 0.684E-13 -.668E-12 0.659E+02 -.154E-14 -.476E-16 -.625E+02 0.265E-18 0.261E-18 -.120E+01 -.155E-12 -.194E-12 -.254E+01
+ 0.670E-13 -.257E-12 -.659E+02 -.246E-14 -.587E-15 0.625E+02 -.265E-18 -.179E-18 0.120E+01 0.867E-13 0.250E-12 0.254E+01
+ 0.776E-13 0.924E-15 -.180E-12 0.281E-14 0.148E-14 0.213E-13 0.151E-29 0.173E-29 0.000E+00 -.306E-13 -.236E-12 0.236E-12
+ 0.407E-15 0.812E-13 0.237E-12 0.174E-14 -.799E-15 0.284E-13 0.705E-30 0.806E-30 0.000E+00 -.143E-13 0.425E-13 0.179E-12
+ -----------------------------------------------------------------------------------------------
+ 0.572E-12 -.166E-11 0.640E-12 0.131E-14 0.897E-15 -.748E-22 0.117E-29 0.813E-19 0.000E+00 -.275E-12 -.627E-12 0.830E-12
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
+ 2.21311 2.21311 11.54977 0.000000 0.000000 0.004499
+ 2.21311 2.21311 1.86378 0.000000 0.000000 -0.004499
+ 2.21311 2.21311 4.60575 0.000000 0.000000 -0.386129
+ 2.21311 2.21311 8.80780 0.000000 0.000000 0.386129
+ 2.21311 0.00000 6.70677 0.000000 0.000000 0.000000
+ 0.00000 2.21311 6.70677 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -17.640623 eV
+
+ energy without entropy= -17.640623 energy(sigma->0) = -17.640623
+
+ d Force = 0.4245160E-03[ 0.814E-03, 0.350E-04] d Energy = 0.1069010E+00-0.106E+00
+ d Force = 0.5433400E+00[ 0.539E+00, 0.547E+00] d Ewald = 0.7862787E+01-0.732E+01
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ POTLOK: cpu time 0.62: real time 0.62
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ WAVPRE: cpu time 0.01: real time 0.01
+ FEWALD: cpu time 0.00: real time 0.00
+ GENKIN: cpu time 0.00: real time 0.00
+ ORTHCH: cpu time 0.09: real time 0.09
+ LOOP+: cpu time 26.04: real time 26.91
+
+
+----------------------------------------- Iteration 5( 1) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.59: real time 2.59
+ BZINTS: Fermi energy: -3.868957; 36.000000 electrons
+ Band energy:-340.327322; BLOECHL correction: -0.023308
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.32: real time 3.34
+
+ eigenvalue-minimisations : 1050
+ total energy-change (2. order) :-0.4148813E+00 (-0.9251804E+00)
+ number of electron 35.9999984 magnetization 17.4656926
+ augmentation part 1.4410281 magnetization 1.8251762
+
+ Broyden mixing:
+ rms(total) = 0.56747E+00 rms(broyden)= 0.56659E+00
+ rms(prec ) = 0.64659E+00
+ weight for this iteration 100.00
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 21.84579025
+ Ewald energy TEWEN = -1054.44554593
+ -1/2 Hartree DENC = -849.92530700
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 145.18538903
+ PAW double counting = 997.43695243 -1007.37278118
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -340.32732228
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.04919908 eV
+
+ energy without entropy = -18.04919908 energy(sigma->0) = -18.04919908
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 5( 2) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.66: real time 2.66
+ BZINTS: Fermi energy: -4.277969; 36.000000 electrons
+ Band energy:-358.767639; BLOECHL correction: -0.014941
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.40: real time 3.46
+
+ eigenvalue-minimisations : 1090
+ total energy-change (2. order) :-0.4978957E-01 (-0.1893747E+00)
+ number of electron 35.9999980 magnetization 17.2710641
+ augmentation part 1.7561036 magnetization 5.1946535
+
+ Broyden mixing:
+ rms(total) = 0.15771E+01 rms(broyden)= 0.15755E+01
+ rms(prec ) = 0.19192E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.1654
+ 0.1654
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 21.84579025
+ Ewald energy TEWEN = -1054.44554593
+ -1/2 Hartree DENC = -830.58772429
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.98097346
+ PAW double counting = 981.24700614 -990.92547480
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -358.76763908
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.09898865 eV
+
+ energy without entropy = -18.09898865 energy(sigma->0) = -18.09898865
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 5( 3) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.63: real time 2.63
+ BZINTS: Fermi energy: -4.422780; 36.000000 electrons
+ Band energy:-353.574876; BLOECHL correction: -0.016810
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.36: real time 3.44
+
+ eigenvalue-minimisations : 1070
+ total energy-change (2. order) : 0.4343994E+00 (-0.2464769E+00)
+ number of electron 35.9999984 magnetization 17.2987548
+ augmentation part 1.4751288 magnetization 1.6744842
+
+ Broyden mixing:
+ rms(total) = 0.41698E+00 rms(broyden)= 0.41227E+00
+ rms(prec ) = 0.46397E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5037
+ 0.1549 0.8525
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 21.84579025
+ Ewald energy TEWEN = -1054.44554593
+ -1/2 Hartree DENC = -834.81125885
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.63246264
+ PAW double counting = 990.54529243 -1000.41007943
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -353.57487593
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.66458923 eV
+
+ energy without entropy = -17.66458923 energy(sigma->0) = -17.66458923
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 5( 4) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.73: real time 2.73
+ BZINTS: Fermi energy: -4.619365; 36.000000 electrons
+ Band energy:-358.012873; BLOECHL correction: -0.014048
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.47: real time 3.55
+
+ eigenvalue-minimisations : 1124
+ total energy-change (2. order) :-0.8125288E-01 (-0.1966927E-01)
+ number of electron 35.9999983 magnetization 17.3401760
+ augmentation part 1.4907890 magnetization 1.7309835
+
+ Broyden mixing:
+ rms(total) = 0.32525E+00 rms(broyden)= 0.32496E+00
+ rms(prec ) = 0.39033E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7869
+ 0.1630 0.8238 1.3739
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 21.84579025
+ Ewald energy TEWEN = -1054.44554593
+ -1/2 Hartree DENC = -830.22174635
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.37531665
+ PAW double counting = 993.64342624 -1003.48383578
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -358.01287278
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.74584210 eV
+
+ energy without entropy = -17.74584210 energy(sigma->0) = -17.74584210
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 5( 5) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.60: real time 2.60
+ BZINTS: Fermi energy: -4.556202; 36.000000 electrons
+ Band energy:-360.242083; BLOECHL correction: -0.019707
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.34: real time 3.40
+
+ eigenvalue-minimisations : 1058
+ total energy-change (2. order) : 0.4353476E-01 (-0.1528095E-01)
+ number of electron 35.9999984 magnetization 17.3625695
+ augmentation part 1.5107777 magnetization 1.7725024
+
+ Broyden mixing:
+ rms(total) = 0.24996E+00 rms(broyden)= 0.24984E+00
+ rms(prec ) = 0.28984E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6388
+ 1.3726 0.7996 0.1615 0.2213
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 21.84579025
+ Ewald energy TEWEN = -1054.44554593
+ -1/2 Hartree DENC = -827.83868126
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.30316290
+ PAW double counting = 998.30352947 -1008.18210524
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -360.24208314
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.70230734 eV
+
+ energy without entropy = -17.70230734 energy(sigma->0) = -17.70230734
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 5( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.42: real time 0.45
+ EDDAV: cpu time 2.35: real time 2.35
+ BZINTS: Fermi energy: -4.567076; 36.000000 electrons
+ Band energy:-360.403616; BLOECHL correction: -0.019791
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 2.95: real time 3.06
+
+ eigenvalue-minimisations : 910
+ total energy-change (2. order) :-0.1891384E-02 (-0.5597556E-03)
+ number of electron 35.9999984 magnetization 17.3625695
+ augmentation part 1.5107777 magnetization 1.7725024
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 21.84579025
+ Ewald energy TEWEN = -1054.44554593
+ -1/2 Hartree DENC = -827.72378047
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.34389050
+ PAW double counting = 999.34275813 -1009.21732065
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -360.40361616
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.70419873 eV
+
+ energy without entropy = -17.70419873 energy(sigma->0) = -17.70419873
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+ the test charge radii are 0.6991 0.7215 0.7089
+ (the norm of the test charge is 1.0000)
+ 1 -60.6266 2 -80.1180 3 -80.1180 4 -72.5100 5 -72.5100
+ 6 -72.5626 7 -72.5626
+
+
+
+ E-fermi : -4.5671 XC(G=0): -5.1952 alpha+bet : -2.3744
+
+
+ spin component 1
+
+ k-point 1 : 0.0000 0.0000 0.0000
+ band No. band energies occupation
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+ 2 -22.4242 1.00000
+ 3 -17.9996 1.00000
+ 4 -17.2567 1.00000
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+ 14 -6.6247 1.00000
+ 15 -6.6247 1.00000
+ 16 -6.1043 1.00000
+ 17 -5.6071 1.00000
+ 18 -5.6071 1.00000
+ 19 -5.5402 1.00000
+ 20 -5.4415 1.00000
+ 21 -5.4415 1.00000
+ 22 -5.2686 1.00000
+ 23 -4.9290 1.00000
+ 24 -4.9284 1.00000
+ 25 -4.9284 1.00000
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+ 28 -4.3992 -0.03048
+ 29 1.4459 0.00000
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+ 31 3.1331 0.00000
+ 32 5.0431 0.00000
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+ 42 9.1596 0.00000
+
+ k-point 2 : 0.3333 0.0000 0.0000
+ band No. band energies occupation
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+ 2 -22.4195 1.00000
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+ 16 -6.3467 1.00000
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+ 18 -5.7443 1.00000
+ 19 -5.6163 1.00000
+ 20 -5.5907 1.00000
+ 21 -5.5645 1.00000
+ 22 -5.1168 1.00000
+ 23 -5.0664 1.00000
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+ 25 -4.8703 1.00000
+ 26 -4.7493 1.00000
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+ 28 -4.3922 -0.08086
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+ 31 4.0815 0.00000
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+ 42 9.0694 0.00000
+
+ k-point 3 : 0.3333 0.3333 0.0000
+ band No. band energies occupation
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+ 2 -22.4153 1.00000
+ 3 -17.6209 1.00000
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+ 6 -17.1198 1.00000
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+ 8 -8.1199 1.00000
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+ 12 -7.1232 1.00000
+ 13 -6.5820 1.00000
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+ 15 -6.3638 1.00000
+ 16 -6.3521 1.00000
+ 17 -6.3446 1.00000
+ 18 -5.8444 1.00000
+ 19 -5.6681 1.00000
+ 20 -5.3065 1.00000
+ 21 -5.1673 1.00000
+ 22 -5.0470 1.00000
+ 23 -4.9130 1.00000
+ 24 -4.8857 1.00000
+ 25 -4.8544 1.00000
+ 26 -4.7479 1.00000
+ 27 -4.6364 0.96862
+ 28 -4.6027 0.53678
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+ 36 6.4912 0.00000
+ 37 6.7904 0.00000
+ 38 6.8363 0.00000
+ 39 7.0933 0.00000
+ 40 7.7512 0.00000
+ 41 8.0964 0.00000
+ 42 9.1999 0.00000
+
+ k-point 4 : 0.0000 0.0000 0.3333
+ band No. band energies occupation
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+ 2 -22.4241 1.00000
+ 3 -17.9996 1.00000
+ 4 -17.2568 1.00000
+ 5 -17.0597 1.00000
+ 6 -17.0209 1.00000
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+ 22 -5.2398 1.00000
+ 23 -4.9281 1.00000
+ 24 -4.9281 1.00000
+ 25 -4.8920 1.00000
+ 26 -4.7878 1.00000
+ 27 -4.3992 -0.26418
+ 28 -4.3992 -0.03104
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+ 40 8.8690 0.00000
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+
+ k-point 5 : 0.3333 0.0000 0.3333
+ band No. band energies occupation
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+ 2 -22.4197 1.00000
+ 3 -17.7890 1.00000
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+ 5 -17.2398 1.00000
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+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
+
+
+
+
+ total charge
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+# of ion s p d tot
+----------------------------------------
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+------------------------------------------------
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+
+
+ magnetization (x)
+
+# of ion s p d tot
+----------------------------------------
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+------------------------------------------------
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+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 0.40: real time 0.40
+ STRESS: cpu time 0.54: real time 0.54
+ FORHAR: cpu time 0.03: real time 0.03
+ MIXING: cpu time 0.01: real time 0.01
+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 21.84579 21.84579 21.84579
+ Ewald -351.12914 -351.12914 -352.18815 0.00000 0.00000 0.00000
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+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total -0.60377 -0.60377 -1.14869 0.00000 0.00000 0.00000
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+ external pressure = -5.00 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 251.77
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+ length of vectors
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+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
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+ -----------------------------------------------------------------------------------------------
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+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
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+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -17.704199 eV
+
+ energy without entropy= -17.704199 energy(sigma->0) = -17.704199
+
+ d Force = 0.1071610E-02[ 0.523E-03, 0.162E-02] d Energy = 0.6357561E-01-0.625E-01
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+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ POTLOK: cpu time 0.62: real time 0.62
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
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+
+ WAVPRE: cpu time 0.01: real time 0.02
+ FEWALD: cpu time 0.00: real time 0.00
+ GENKIN: cpu time 0.00: real time 0.00
+ ORTHCH: cpu time 0.09: real time 0.09
+ LOOP+: cpu time 22.09: real time 22.78
+
+
+----------------------------------------- Iteration 6( 1) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.60: real time 2.60
+ BZINTS: Fermi energy: -3.284352; 36.000000 electrons
+ Band energy:-312.611349; BLOECHL correction: -0.004943
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.33: real time 3.36
+
+ eigenvalue-minimisations : 1048
+ total energy-change (2. order) :-0.1720389E+01 (-0.4038373E+01)
+ number of electron 35.9999998 magnetization 17.5972202
+ augmentation part 1.3059013 magnetization 1.8114783
+
+ Broyden mixing:
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+ rms(prec ) = 0.15899E+01
+ weight for this iteration 100.00
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.84706095
+ Ewald energy TEWEN = -1087.66179925
+ -1/2 Hartree DENC = -850.10819826
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 147.44495428
+ PAW double counting = 1001.44744876 -1011.33443925
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -312.61134898
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -19.42269615 eV
+
+ energy without entropy = -19.42269615 energy(sigma->0) = -19.42269615
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 6( 2) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.45
+ EDDAV: cpu time 2.72: real time 2.72
+ BZINTS: Fermi energy: -4.247397; 36.000000 electrons
+ Band energy:-356.149208; BLOECHL correction: -0.025175
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.45: real time 3.52
+
+ eigenvalue-minimisations : 1122
+ total energy-change (2. order) : 0.8087993E+00 (-0.2735587E+01)
+ number of electron 36.0000021 magnetization 17.1789213
+ augmentation part 1.7581927 magnetization 5.1040395
+
+ Broyden mixing:
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+ rms(prec ) = 0.23325E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.3347
+ 0.3347
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.84706095
+ Ewald energy TEWEN = -1087.66179925
+ -1/2 Hartree DENC = -804.52250425
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 145.96445067
+ PAW double counting = 958.84525845 -968.49078140
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -356.14920763
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.61389685 eV
+
+ energy without entropy = -18.61389685 energy(sigma->0) = -18.61389685
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 6( 3) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.85: real time 2.86
+ BZINTS: Fermi energy: -3.422564; 36.000000 electrons
+ Band energy:-342.712841; BLOECHL correction: -0.007661
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.58: real time 3.73
+
+ eigenvalue-minimisations : 1188
+ total energy-change (2. order) : 0.2397048E+01 (-0.5651103E+00)
+ number of electron 36.0000021 magnetization 16.7993887
+ augmentation part 1.6756888 magnetization 4.7114432
+
+ Broyden mixing:
+ rms(total) = 0.11896E+01 rms(broyden)= 0.11894E+01
+ rms(prec ) = 0.15997E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6833
+ 0.6833 0.6833
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.84706095
+ Ewald energy TEWEN = -1087.66179925
+ -1/2 Hartree DENC = -813.66763118
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 144.38792310
+ PAW double counting = 982.01042427 -991.97361171
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -342.71284051
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.21684872 eV
+
+ energy without entropy = -16.21684872 energy(sigma->0) = -16.21684872
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 6( 4) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.80: real time 2.80
+ BZINTS: Fermi energy: -3.973624; 36.000000 electrons
+ Band energy:-339.035306; BLOECHL correction: 0.000000
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.52: real time 3.65
+
+ eigenvalue-minimisations : 1162
+ total energy-change (2. order) :-0.3826312E-01 (-0.8980185E+00)
+ number of electron 36.0000006 magnetization 17.0875779
+ augmentation part 1.3082423 magnetization -0.2822867
+
+ Broyden mixing:
+ rms(total) = 0.14895E+01 rms(broyden)= 0.14886E+01
+ rms(prec ) = 0.17332E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.4269
+ 0.5391 0.5391 0.2023
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.84706095
+ Ewald energy TEWEN = -1087.66179925
+ -1/2 Hartree DENC = -817.55999702
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 144.59196717
+ PAW double counting = 991.55962754 -1001.55029048
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -339.03530634
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -16.25511184 eV
+
+ energy without entropy = -16.25511184 energy(sigma->0) = -16.25511184
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 6( 5) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.68: real time 2.68
+ BZINTS: Fermi energy: -4.099932; 36.000000 electrons
+ Band energy:-346.007780; BLOECHL correction: -0.020942
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.41: real time 3.48
+
+ eigenvalue-minimisations : 1096
+ total energy-change (2. order) :-0.9916052E+00 (-0.1193519E+00)
+ number of electron 35.9999997 magnetization 17.1698445
+ augmentation part 1.5370634 magnetization 2.6359862
+
+ Broyden mixing:
+ rms(total) = 0.40645E+00 rms(broyden)= 0.40292E+00
+ rms(prec ) = 0.47270E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.4640
+ 0.6138 0.6138 0.3142 0.3142
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.84706095
+ Ewald energy TEWEN = -1087.66179925
+ -1/2 Hartree DENC = -810.73118958
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.59972520
+ PAW double counting = 985.87968296 -995.72604306
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -346.00777980
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.24671699 eV
+
+ energy without entropy = -17.24671699 energy(sigma->0) = -17.24671699
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 6( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.63: real time 2.63
+ BZINTS: Fermi energy: -4.159228; 36.000000 electrons
+ Band energy:-349.466280; BLOECHL correction: -0.032176
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.37: real time 3.45
+
+ eigenvalue-minimisations : 1072
+ total energy-change (2. order) :-0.3109290E+00 (-0.5427459E-01)
+ number of electron 35.9999995 magnetization 17.2562504
+ augmentation part 1.5653956 magnetization 2.6474897
+
+ Broyden mixing:
+ rms(total) = 0.33638E+00 rms(broyden)= 0.33558E+00
+ rms(prec ) = 0.40598E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6080
+ 0.8137 0.8137 0.4298 0.4298 0.5531
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.84706095
+ Ewald energy TEWEN = -1087.66179925
+ -1/2 Hartree DENC = -807.67838150
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.60095717
+ PAW double counting = 987.88237773 -997.63520630
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -349.46628039
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.55764599 eV
+
+ energy without entropy = -17.55764599 energy(sigma->0) = -17.55764599
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 6( 7) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.81: real time 2.81
+ BZINTS: Fermi energy: -4.259067; 36.000000 electrons
+ Band energy:-350.460316; BLOECHL correction: 0.000000
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.53: real time 3.66
+
+ eigenvalue-minimisations : 1168
+ total energy-change (2. order) : 0.4774960E-01 (-0.1071577E-01)
+ number of electron 35.9999986 magnetization 17.5401331
+ augmentation part 1.5160027 magnetization 1.9550361
+
+ Broyden mixing:
+ rms(total) = 0.38688E+00 rms(broyden)= 0.38598E+00
+ rms(prec ) = 0.43171E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8767
+ 1.5915 1.5915 0.3938 0.3938 0.5301 0.7594
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.84706095
+ Ewald energy TEWEN = -1087.66179925
+ -1/2 Hartree DENC = -806.62042040
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.64579050
+ PAW double counting = 994.13236746 -1003.94620534
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -350.46031592
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.50989639 eV
+
+ energy without entropy = -17.50989639 energy(sigma->0) = -17.50989639
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 6( 8) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.20
+ SETDIJ: cpu time 0.44: real time 0.45
+ EDDAV: cpu time 2.55: real time 2.55
+ BZINTS: Fermi energy: -4.100750; 36.000000 electrons
+ Band energy:-350.536145; BLOECHL correction: -0.025264
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.26: real time 3.37
+
+ eigenvalue-minimisations : 1028
+ total energy-change (2. order) :-0.3390572E+00 (-0.2529902E-01)
+ number of electron 36.0000019 magnetization 17.3298396
+ augmentation part 1.7354021 magnetization 5.2604342
+
+ Broyden mixing:
+ rms(total) = 0.15261E+01 rms(broyden)= 0.15245E+01
+ rms(prec ) = 0.18440E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6821
+ 0.9027 0.9027 0.8923 0.8923 0.3897 0.3897 0.4054
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.84706095
+ Ewald energy TEWEN = -1087.66179925
+ -1/2 Hartree DENC = -807.24821562
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 144.03436574
+ PAW double counting = 1000.13235230 -1009.97019817
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -350.53614513
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.84895358 eV
+
+ energy without entropy = -17.84895358 energy(sigma->0) = -17.84895358
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 6( 9) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.59: real time 2.60
+ BZINTS: Fermi energy: -4.355028; 36.000000 electrons
+ Band energy:-350.839350; BLOECHL correction: -0.000035
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.33: real time 3.41
+
+ eigenvalue-minimisations : 1054
+ total energy-change (2. order) : 0.3913223E+00 (-0.2802798E+00)
+ number of electron 35.9999987 magnetization 17.3355939
+ augmentation part 1.5099086 magnetization 1.7375787
+
+ Broyden mixing:
+ rms(total) = 0.35347E+00 rms(broyden)= 0.34826E+00
+ rms(prec ) = 0.40646E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7963
+ 1.4221 1.2230 1.2230 0.6769 0.6769 0.3957 0.3957 0.3570
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.84706095
+ Ewald energy TEWEN = -1087.66179925
+ -1/2 Hartree DENC = -806.12053745
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.65961025
+ PAW double counting = 1002.41086029 -1012.30710132
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -350.83935032
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.45763125 eV
+
+ energy without entropy = -17.45763125 energy(sigma->0) = -17.45763125
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 6( 10) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.61: real time 2.61
+ BZINTS: Fermi energy: -4.343830; 36.000000 electrons
+ Band energy:-350.604636; BLOECHL correction: 0.000000
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.33: real time 3.56
+
+ eigenvalue-minimisations : 1058
+ total energy-change (2. order) :-0.3561577E-01 (-0.3599038E-02)
+ number of electron 35.9999987 magnetization 17.3691729
+ augmentation part 1.5104515 magnetization 1.7751916
+
+ Broyden mixing:
+ rms(total) = 0.32010E+00 rms(broyden)= 0.31983E+00
+ rms(prec ) = 0.37090E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.8104
+ 2.0948 1.0624 1.0624 0.7427 0.3957 0.3957 0.5578 0.5578 0.4243
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.84706095
+ Ewald energy TEWEN = -1087.66179925
+ -1/2 Hartree DENC = -806.27071168
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.56807850
+ PAW double counting = 1005.38349656 -1015.30836149
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -350.60463622
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.49324702 eV
+
+ energy without entropy = -17.49324702 energy(sigma->0) = -17.49324702
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 6( 11) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.54: real time 2.55
+ BZINTS: Fermi energy: -4.307300; 36.000000 electrons
+ Band energy:-350.478958; BLOECHL correction: 0.000000
+ DOS: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.17: real time 3.26
+
+ eigenvalue-minimisations : 1020
+ total energy-change (2. order) :-0.9548531E-03 (-0.1755946E-02)
+ number of electron 35.9999987 magnetization 17.3691729
+ augmentation part 1.5104515 magnetization 1.7751916
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.84706095
+ Ewald energy TEWEN = -1087.66179925
+ -1/2 Hartree DENC = -806.43464631
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.62652801
+ PAW double counting = 1007.84779748 -1017.79381041
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -350.47895795
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.49420187 eV
+
+ energy without entropy = -17.49420187 energy(sigma->0) = -17.49420187
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+ the test charge radii are 0.6991 0.7215 0.7089
+ (the norm of the test charge is 1.0000)
+ 1 -60.5042 2 -79.9130 3 -79.9130 4 -72.1064 5 -72.1064
+ 6 -72.1287 7 -72.1287
+
+
+
+ E-fermi : -4.3073 XC(G=0): -5.4564 alpha+bet : -2.5919
+
+
+ spin component 1
+
+ k-point 1 : 0.0000 0.0000 0.0000
+ band No. band energies occupation
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+ 2 -22.2505 1.00000
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+ 20 -5.0362 1.00000
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+ 23 -4.4773 1.00000
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+ 30 2.5731 0.00000
+ 31 3.7069 0.00000
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+
+ k-point 2 : 0.3333 0.0000 0.0000
+ band No. band energies occupation
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+ 20 -5.2074 1.00000
+ 21 -5.1947 1.00000
+ 22 -4.6871 1.00000
+ 23 -4.6778 1.00000
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+ 25 -4.4366 1.00000
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+
+ k-point 3 : 0.3333 0.3333 0.0000
+ band No. band energies occupation
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+ 2 -22.2373 1.00000
+ 3 -17.3214 1.00000
+ 4 -16.9290 1.00000
+ 5 -16.8936 1.00000
+ 6 -16.7500 1.00000
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+ 15 -6.1505 1.00000
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+ 18 -5.5082 1.00000
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+ 22 -4.6553 1.00000
+ 23 -4.6135 1.00000
+ 24 -4.5931 1.00000
+ 25 -4.4462 1.00000
+ 26 -4.3654 1.00000
+ 27 -4.3613 1.00000
+ 28 -4.1640 0.00000
+ 29 3.7190 0.00000
+ 30 4.0423 0.00000
+ 31 5.4264 0.00000
+ 32 5.9324 0.00000
+ 33 6.0141 0.00000
+ 34 6.0386 0.00000
+ 35 6.5467 0.00000
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+ 37 7.4693 0.00000
+ 38 7.5042 0.00000
+ 39 7.7752 0.00000
+ 40 8.3243 0.00000
+ 41 8.9579 0.00000
+ 42 10.0117 0.00000
+
+ k-point 4 : 0.0000 0.0000 0.3333
+ band No. band energies occupation
+ 1 -22.2746 1.00000
+ 2 -22.2504 1.00000
+ 3 -17.7881 1.00000
+ 4 -16.9415 1.00000
+ 5 -16.6419 1.00000
+ 6 -16.5912 1.00000
+ 7 -13.1577 1.00000
+ 8 -7.8401 1.00000
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+ 10 -7.7942 1.00000
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+ 15 -6.3651 1.00000
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+ 20 -5.0360 1.00000
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+ 22 -4.9093 1.00000
+ 23 -4.4593 1.00000
+ 24 -4.4140 1.00000
+ 25 -4.4140 1.00000
+ 26 -4.3477 1.00000
+ 27 -4.3477 1.00000
+ 28 -4.2631 0.00000
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+ 35 7.6560 0.00000
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+ 38 8.9513 0.00000
+ 39 9.5881 0.00000
+ 40 9.5886 0.00000
+ 41 9.8954 0.00000
+ 42 10.1822 0.00000
+
+ k-point 5 : 0.3333 0.0000 0.3333
+ band No. band energies occupation
+ 1 -22.2667 1.00000
+ 2 -22.2438 1.00000
+ 3 -17.5304 1.00000
+ 4 -16.9171 1.00000
+ 5 -16.8867 1.00000
+ 6 -16.6156 1.00000
+ 7 -13.1135 1.00000
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+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
+
+
+
+
+ total charge
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+# of ion s p d tot
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+------------------------------------------------
+tot 9.768 14.472 0.000 24.241
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+
+
+ magnetization (x)
+
+# of ion s p d tot
+----------------------------------------
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+------------------------------------------------
+tot 0.266 11.763 0.000 12.029
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+ CHARGE: cpu time 0.10: real time 0.10
+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 0.40: real time 0.40
+ STRESS: cpu time 0.54: real time 0.54
+ FORHAR: cpu time 0.03: real time 0.03
+ MIXING: cpu time 0.01: real time 0.01
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+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 23.84706 23.84706 23.84706
+ Ewald -357.56539 -357.56539 -372.53189 0.00000 0.00000 0.00000
+ Hartree 272.93439 272.93439 251.72214 0.00000 0.00000 0.00000
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+ Local -396.26062 -396.26062 -392.38414 0.00000 0.00000 0.00000
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+ Kinetic 658.77166 662.76769 691.94953 -0.52282 -0.00995 -0.00476
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total 0.70785 0.70785 -0.27887 0.00000 0.00000 0.00000
+ in kB 4.91714 4.91714 -1.93719 0.00000 0.00000 0.00000
+ external pressure = 2.63 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 230.64
+ direct lattice vectors reciprocal lattice vectors
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+ length of vectors
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+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
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+ -----------------------------------------------------------------------------------------------
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+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
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+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -17.494202 eV
+
+ energy without entropy= -17.494202 energy(sigma->0) = -17.494202
+
+ d Force = 0.1195978E-02[ 0.136E-02, 0.104E-02] d Energy =-0.2099969E+00 0.211E+00
+ d Force = 0.1980867E+01[ 0.190E+01, 0.206E+01] d Ewald = 0.3321625E+02-0.312E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ POTLOK: cpu time 0.62: real time 0.62
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ WAVPRE: cpu time 0.01: real time 0.01
+ FEWALD: cpu time 0.00: real time 0.00
+ GENKIN: cpu time 0.00: real time 0.00
+ ORTHCH: cpu time 0.09: real time 0.09
+ LOOP+: cpu time 39.54: real time 40.96
+
+
+----------------------------------------- Iteration 7( 1) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.56: real time 2.56
+ BZINTS: Fermi energy: -4.790222; 36.000000 electrons
+ Band energy:-369.813549; BLOECHL correction: -0.030957
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.29: real time 3.31
+
+ eigenvalue-minimisations : 1034
+ total energy-change (2. order) :-0.2859465E+00 (-0.5675212E+00)
+ number of electron 35.9999986 magnetization 17.1698815
+ augmentation part 1.6356467 magnetization 2.8198842
+
+ Broyden mixing:
+ rms(total) = 0.49017E+00 rms(broyden)= 0.48953E+00
+ rms(prec ) = 0.58450E+00
+ weight for this iteration 100.00
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.04740055
+ Ewald energy TEWEN = -1074.65324756
+ -1/2 Hartree DENC = -798.08965212
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 142.11916862
+ PAW double counting = 1008.15506676 -1018.09800677
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -369.81354858
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.77919349 eV
+
+ energy without entropy = -17.77919349 energy(sigma->0) = -17.77919349
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 7( 2) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.77: real time 2.77
+ BZINTS: Fermi energy: -4.517003; 36.000258 electrons
+ Band energy:-354.247986; BLOECHL correction: -0.000063
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.50: real time 3.58
+
+ eigenvalue-minimisations : 1144
+ total energy-change (2. order) : 0.1728719E+00 (-0.1116755E+01)
+ number of electron 36.0002570 magnetization 17.3688967
+ augmentation part 1.3840580 magnetization 0.0369333
+
+ Broyden mixing:
+ rms(total) = 0.13634E+01 rms(broyden)= 0.13615E+01
+ rms(prec ) = 0.16085E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.1864
+ 0.1864
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.04740055
+ Ewald energy TEWEN = -1074.65324756
+ -1/2 Hartree DENC = -814.96262431
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.75069112
+ PAW double counting = 1026.67017967 -1036.76436103
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -354.24798564
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.60632159 eV
+
+ energy without entropy = -17.60632159 energy(sigma->0) = -17.60632159
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 7( 3) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.68: real time 2.68
+ BZINTS: Fermi energy: -4.633118; 36.017137 electrons
+ Band energy:-358.182006; BLOECHL correction: -0.000419
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.41: real time 3.48
+
+ eigenvalue-minimisations : 1096
+ total energy-change (2. order) :-0.1391068E+00 (-0.6439956E-01)
+ number of electron 36.0171349 magnetization 17.3524935
+ augmentation part 1.4543161 magnetization 1.6894175
+
+ Broyden mixing:
+ rms(total) = 0.93445E+00 rms(broyden)= 0.93217E+00
+ rms(prec ) = 0.12813E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.2043
+ 0.2043 0.2043
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.04740055
+ Ewald energy TEWEN = -1074.65324756
+ -1/2 Hartree DENC = -810.82626821
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.32449064
+ PAW double counting = 1018.05515393 -1028.06457706
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -358.18200627
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.74542838 eV
+
+ energy without entropy = -17.74542838 energy(sigma->0) = -17.74542838
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 7( 4) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.69: real time 2.70
+ BZINTS: Fermi energy: -4.612458; 36.000000 electrons
+ Band energy:-358.404772; BLOECHL correction: -0.007884
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.43: real time 3.51
+
+ eigenvalue-minimisations : 1110
+ total energy-change (2. order) : 0.1812737E+00 (-0.1593748E+00)
+ number of electron 35.9999979 magnetization 17.3824124
+ augmentation part 1.5283391 magnetization 1.8084464
+
+ Broyden mixing:
+ rms(total) = 0.40353E+00 rms(broyden)= 0.40234E+00
+ rms(prec ) = 0.44616E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.1791
+ 0.2348 0.2348 0.0677
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.04740055
+ Ewald energy TEWEN = -1074.65324756
+ -1/2 Hartree DENC = -810.35661933
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.26896206
+ PAW double counting = 1017.62705053 -1027.64655437
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -358.40477213
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.56415465 eV
+
+ energy without entropy = -17.56415465 energy(sigma->0) = -17.56415465
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 7( 5) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.45
+ EDDAV: cpu time 2.61: real time 2.62
+ BZINTS: Fermi energy: -4.589444; 36.000000 electrons
+ Band energy:-358.095364; BLOECHL correction: -0.014658
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.33: real time 3.42
+
+ eigenvalue-minimisations : 1038
+ total energy-change (2. order) :-0.1118872E+00 (-0.3747333E-01)
+ number of electron 35.9999981 magnetization 17.3831020
+ augmentation part 1.5140280 magnetization 1.7903135
+
+ Broyden mixing:
+ rms(total) = 0.48526E+00 rms(broyden)= 0.48493E+00
+ rms(prec ) = 0.55111E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.2448
+ 0.3008 0.2760 0.2760 0.1264
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.04740055
+ Ewald energy TEWEN = -1074.65324756
+ -1/2 Hartree DENC = -810.85452492
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.31630821
+ PAW double counting = 1016.81088010 -1026.80111956
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -358.09536424
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.67604181 eV
+
+ energy without entropy = -17.67604181 energy(sigma->0) = -17.67604181
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 7( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.52: real time 2.52
+ BZINTS: Fermi energy: -4.591362; 36.000000 electrons
+ Band energy:-357.960297; BLOECHL correction: -0.007591
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.25: real time 3.33
+
+ eigenvalue-minimisations : 1004
+ total energy-change (2. order) : 0.7865223E-01 (-0.4176193E-02)
+ number of electron 35.9999981 magnetization 17.3831720
+ augmentation part 1.5126376 magnetization 1.7870119
+
+ Broyden mixing:
+ rms(total) = 0.52435E+00 rms(broyden)= 0.52434E+00
+ rms(prec ) = 0.59583E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.2653
+ 0.2722 0.2722 0.1410 0.3205 0.3205
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.04740055
+ Ewald energy TEWEN = -1074.65324756
+ -1/2 Hartree DENC = -810.98794592
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.38448001
+ PAW double counting = 1017.11616901 -1027.09757457
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -357.96029669
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.59738957 eV
+
+ energy without entropy = -17.59738957 energy(sigma->0) = -17.59738957
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 7( 7) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 1.81: real time 1.81
+ BZINTS: Fermi energy: -4.591305; 36.000000 electrons
+ Band energy:-357.961791; BLOECHL correction: -0.007744
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 2.44: real time 2.65
+
+ eigenvalue-minimisations : 608
+ total energy-change (2. order) : 0.1862908E-02 (-0.1700575E-03)
+ number of electron 35.9999981 magnetization 17.3831720
+ augmentation part 1.5126376 magnetization 1.7870119
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 23.04740055
+ Ewald energy TEWEN = -1074.65324756
+ -1/2 Hartree DENC = -810.98545235
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.38520728
+ PAW double counting = 1017.10364879 -1027.08491761
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -357.96179137
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.59552667 eV
+
+ energy without entropy = -17.59552667 energy(sigma->0) = -17.59552667
+
+
+--------------------------------------------------------------------------------------------------------
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+
+
+
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+ k-point 6 : 0.3333 0.3333 0.3333
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+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ soft charge-density along one line, spin component 1
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ soft charge-density along one line, spin component 2
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
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+ pseudopotential strength for first ion, spin component: 1
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+
+
+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
+
+
+
+
+ total charge
+
+# of ion s p d tot
+----------------------------------------
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+ 2 1.625 2.870 0.000 4.495
+ 3 1.625 2.870 0.000 4.495
+ 4 1.364 1.885 0.000 3.250
+ 5 1.364 1.885 0.000 3.250
+ 6 1.368 1.927 0.000 3.295
+ 7 1.367 1.925 0.000 3.291
+------------------------------------------------
+tot 9.782 14.464 0.000 24.246
+
+
+
+ magnetization (x)
+
+# of ion s p d tot
+----------------------------------------
+ 1 0.036 1.091 0.000 1.127
+ 2 0.019 1.554 0.000 1.572
+ 3 0.019 1.554 0.000 1.572
+ 4 0.047 1.853 0.000 1.899
+ 5 0.047 1.853 0.000 1.899
+ 6 0.048 1.922 0.000 1.970
+ 7 0.050 1.920 0.000 1.969
+------------------------------------------------
+tot 0.264 11.745 0.000 12.010
+
+ CHARGE: cpu time 0.10: real time 0.10
+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 0.40: real time 0.40
+ STRESS: cpu time 0.54: real time 0.54
+ FORHAR: cpu time 0.03: real time 0.03
+ MIXING: cpu time 0.01: real time 0.01
+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 23.04740 23.04740 23.04740
+ Ewald -355.09147 -355.09147 -364.47119 0.00000 0.00000 0.00000
+ Hartree 268.91045 268.91045 261.79202 0.00000 0.00000 0.00000
+ E(xc) -153.38046 -153.38046 -152.97827 0.00000 0.00000 0.00000
+ Local -386.87143 -386.87143 -422.22075 0.00000 0.00000 0.00000
+ n-local -59.89266 -57.79562 -73.38140 0.18322 0.06766 0.12063
+ augment 12.02607 12.02607 18.95555 0.00000 0.00000 0.00000
+ Kinetic 656.34462 648.35503 709.97895 -0.90751 -0.25889 -0.46299
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total 2.14625 2.14625 0.72230 0.00000 0.00000 0.00000
+ in kB 14.40913 14.40913 4.84928 0.00000 0.00000 0.00000
+ external pressure = 11.22 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 238.65
+ direct lattice vectors reciprocal lattice vectors
+ 4.263279727 0.000000000 0.000000000 0.234561198 0.000000000 0.000000000
+ 0.000000000 4.263279727 0.000000000 0.000000000 0.234561198 0.000000000
+ 0.000000000 0.000000000 13.130035484 0.000000000 0.000000000 0.076161256
+
+ length of vectors
+ 4.263279727 4.263279727 13.130035484 0.234561198 0.234561198 0.076161256
+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ -.521E-15 -.335E-15 -.312E-14 -.138E-14 -.778E-15 0.394E-13 0.815E-30 0.932E-30 0.000E+00 -.327E-14 -.889E-13 0.483E-13
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+ 0.158E-12 -.447E-12 0.226E+02 0.160E-14 0.111E-14 -.272E+02 0.264E-19 0.289E-19 -.144E+00 -.664E-13 0.521E-12 0.487E+01
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+ 0.704E-13 -.547E-12 -.683E+02 -.530E-15 0.215E-14 0.690E+02 0.339E-19 -.294E-18 0.110E+01 -.565E-13 -.545E-13 -.143E+01
+ 0.742E-13 0.600E-15 -.129E-12 0.212E-14 -.840E-16 -.355E-13 -.304E-29 -.348E-29 0.000E+00 -.269E-13 0.346E-12 -.572E-13
+ 0.665E-15 0.777E-13 0.234E-12 -.522E-15 0.186E-14 -.355E-13 0.414E-29 0.473E-29 0.000E+00 -.178E-13 -.131E-12 -.641E-13
+ -----------------------------------------------------------------------------------------------
+ 0.547E-12 -.160E-11 0.148E-11 0.607E-15 0.297E-14 -.142E-13 0.542E-19 0.650E-29 0.000E+00 -.219E-12 -.950E-13 0.149E-12
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
+ 2.13164 2.13164 11.33498 0.000000 0.000000 -0.134468
+ 2.13164 2.13164 1.79505 0.000000 0.000000 0.134468
+ 2.13164 2.13164 4.50413 0.000000 0.000000 -0.381928
+ 2.13164 2.13164 8.62590 0.000000 0.000000 0.381928
+ 2.13164 0.00000 6.56502 0.000000 0.000000 0.000000
+ 0.00000 2.13164 6.56502 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -17.595527 eV
+
+ energy without entropy= -17.595527 energy(sigma->0) = -17.595527
+
+ d Force = 0.5561549E-03[ 0.165E-02,-0.537E-03] d Energy = 0.1013248E+00-0.101E+00
+ d Force =-0.7664206E+00[-0.779E+00,-0.754E+00] d Ewald =-0.1300855E+02 0.122E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ POTLOK: cpu time 0.62: real time 0.62
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ WAVPRE: cpu time 0.01: real time 0.02
+ FEWALD: cpu time 0.00: real time 0.00
+ GENKIN: cpu time 0.00: real time 0.00
+ ORTHCH: cpu time 0.09: real time 0.09
+ LOOP+: cpu time 24.90: real time 25.97
+
+
+----------------------------------------- Iteration 8( 1) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.60: real time 2.61
+ BZINTS: Fermi energy: -4.985455; 36.000000 electrons
+ Band energy:-379.700528; BLOECHL correction: -0.013008
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.33: real time 3.38
+
+ eigenvalue-minimisations : 1052
+ total energy-change (2. order) :-0.3466787E+00 (-0.7843464E+00)
+ number of electron 35.9999977 magnetization 17.5711490
+ augmentation part 1.5838398 magnetization 2.0468906
+
+ Broyden mixing:
+ rms(total) = 0.52116E+00 rms(broyden)= 0.52010E+00
+ rms(prec ) = 0.57545E+00
+ weight for this iteration 100.00
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.17762311
+ Ewald energy TEWEN = -1060.09115105
+ -1/2 Hartree DENC = -801.57101936
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 141.67057694
+ PAW double counting = 1016.74712515 -1026.73032104
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -379.70052762
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.94406826 eV
+
+ energy without entropy = -17.94406826 energy(sigma->0) = -17.94406826
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 8( 2) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.62: real time 2.62
+ BZINTS: Fermi energy: -4.548843; 36.000000 electrons
+ Band energy:-368.142170; BLOECHL correction: -0.026033
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.35: real time 3.41
+
+ eigenvalue-minimisations : 1058
+ total energy-change (2. order) : 0.3411119E+00 (-0.1914505E+00)
+ number of electron 35.9999982 magnetization 17.5865460
+ augmentation part 1.5906423 magnetization 2.3446582
+
+ Broyden mixing:
+ rms(total) = 0.41451E+00 rms(broyden)= 0.41378E+00
+ rms(prec ) = 0.44776E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6111
+ 0.6111
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.17762311
+ Ewald energy TEWEN = -1060.09115105
+ -1/2 Hartree DENC = -814.56809616
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.36080324
+ PAW double counting = 1021.93127589 -1031.82486719
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -368.14216975
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.60295632 eV
+
+ energy without entropy = -17.60295632 energy(sigma->0) = -17.60295632
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 8( 3) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.56: real time 2.56
+ BZINTS: Fermi energy: -4.446639; 36.000000 electrons
+ Band energy:-362.511816; BLOECHL correction: -0.015638
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.29: real time 3.38
+
+ eigenvalue-minimisations : 1036
+ total energy-change (2. order) :-0.2200769E-01 (-0.3122862E-01)
+ number of electron 35.9999990 magnetization 17.6163158
+ augmentation part 1.6423172 magnetization 3.7983819
+
+ Broyden mixing:
+ rms(total) = 0.73621E+00 rms(broyden)= 0.73516E+00
+ rms(prec ) = 0.87185E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.3601
+ 0.6591 0.0611
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.17762311
+ Ewald energy TEWEN = -1060.09115105
+ -1/2 Hartree DENC = -820.14894697
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.41580404
+ PAW double counting = 1022.88524013 -1032.90534257
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -362.51181630
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.62496402 eV
+
+ energy without entropy = -17.62496402 energy(sigma->0) = -17.62496402
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 8( 4) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.47: real time 2.47
+ BZINTS: Fermi energy: -4.474145; 36.000000 electrons
+ Band energy:-362.899401; BLOECHL correction: -0.014797
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.20: real time 3.28
+
+ eigenvalue-minimisations : 986
+ total energy-change (2. order) :-0.5396428E-01 (-0.2233325E-02)
+ number of electron 35.9999990 magnetization 16.9811683
+ augmentation part 1.6485575 magnetization 3.1643688
+
+ Broyden mixing:
+ rms(total) = 0.76877E+00 rms(broyden)= 0.76873E+00
+ rms(prec ) = 0.91334E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7567
+ 0.6790 0.7956 0.7956
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.17762311
+ Ewald energy TEWEN = -1060.09115105
+ -1/2 Hartree DENC = -819.87725766
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.46943029
+ PAW double counting = 1022.24697933 -1032.25877686
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -362.89940106
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.67892830 eV
+
+ energy without entropy = -17.67892830 energy(sigma->0) = -17.67892830
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 8( 5) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.62: real time 2.62
+ BZINTS: Fermi energy: -4.659757; 36.000000 electrons
+ Band energy:-359.997730; BLOECHL correction: 0.000000
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.34: real time 3.42
+
+ eigenvalue-minimisations : 1068
+ total energy-change (2. order) :-0.6758390E+00 (-0.1064382E+01)
+ number of electron 35.9999975 magnetization 17.1924456
+ augmentation part 1.3574503 magnetization -0.1150061
+
+ Broyden mixing:
+ rms(total) = 0.13925E+01 rms(broyden)= 0.13902E+01
+ rms(prec ) = 0.16694E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5627
+ 0.6618 0.6618 0.4636 0.4636
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.17762311
+ Ewald energy TEWEN = -1060.09115105
+ -1/2 Hartree DENC = -822.86837195
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 142.92895258
+ PAW double counting = 1024.35611074 -1034.41382626
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -359.99773002
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.35476726 eV
+
+ energy without entropy = -18.35476726 energy(sigma->0) = -18.35476726
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 8( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.68: real time 2.69
+ BZINTS: Fermi energy: -4.734345; 36.000000 electrons
+ Band energy:-360.004029; BLOECHL correction: -0.000165
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.41: real time 3.51
+
+ eigenvalue-minimisations : 1056
+ total energy-change (2. order) : 0.6376349E+00 (-0.1884187E-01)
+ number of electron 35.9999976 magnetization 17.8180574
+ augmentation part 1.3781953 magnetization 0.5019928
+
+ Broyden mixing:
+ rms(total) = 0.11802E+01 rms(broyden)= 0.11801E+01
+ rms(prec ) = 0.14299E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7077
+ 0.5226 0.5226 0.9604 0.9604 0.5729
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.17762311
+ Ewald energy TEWEN = -1060.09115105
+ -1/2 Hartree DENC = -822.33343025
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.04736066
+ PAW double counting = 1020.31738026 -1030.38451204
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -360.00402861
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.71713232 eV
+
+ energy without entropy = -17.71713232 energy(sigma->0) = -17.71713232
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 8( 7) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.67: real time 2.67
+ BZINTS: Fermi energy: -4.701510; 36.000000 electrons
+ Band energy:-363.570898; BLOECHL correction: -0.017348
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.40: real time 3.50
+
+ eigenvalue-minimisations : 1086
+ total energy-change (2. order) :-0.1178081E+01 (-0.9247950E-01)
+ number of electron 36.0000005 magnetization 17.8103156
+ augmentation part 1.8865314 magnetization 8.8817571
+
+ Broyden mixing:
+ rms(total) = 0.27204E+01 rms(broyden)= 0.27181E+01
+ rms(prec ) = 0.33013E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5950
+ 0.9687 0.9687 0.5183 0.5183 0.5814 0.0144
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.17762311
+ Ewald energy TEWEN = -1060.09115105
+ -1/2 Hartree DENC = -820.63591639
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.65791623
+ PAW double counting = 1012.21360639 -1022.20001916
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -363.57089762
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.89521289 eV
+
+ energy without entropy = -18.89521289 energy(sigma->0) = -18.89521289
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 8( 8) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.63: real time 2.63
+ BZINTS: Fermi energy: -4.713342; 36.000000 electrons
+ Band energy:-363.549245; BLOECHL correction: -0.020569
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.37: real time 3.44
+
+ eigenvalue-minimisations : 1072
+ total energy-change (2. order) : 0.2658392E+00 (-0.1158584E-01)
+ number of electron 36.0000002 magnetization 17.6161215
+ augmentation part 1.8637282 magnetization 7.8970846
+
+ Broyden mixing:
+ rms(total) = 0.24128E+01 rms(broyden)= 0.24127E+01
+ rms(prec ) = 0.29140E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5211
+ 0.8761 0.8761 0.7072 0.5012 0.5012 0.0930 0.0930
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.17762311
+ Ewald energy TEWEN = -1060.09115105
+ -1/2 Hartree DENC = -820.44760929
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.72432905
+ PAW double counting = 1012.44795304 -1022.44489879
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -363.54924532
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.62937364 eV
+
+ energy without entropy = -18.62937364 energy(sigma->0) = -18.62937364
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 8( 9) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.64: real time 2.64
+ BZINTS: Fermi energy: -4.662440; 36.000000 electrons
+ Band energy:-361.247715; BLOECHL correction: -0.014975
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.38: real time 3.44
+
+ eigenvalue-minimisations : 1076
+ total energy-change (2. order) : 0.1126539E+01 (-0.8123132E-02)
+ number of electron 35.9999992 magnetization 17.5174843
+ augmentation part 1.6737750 magnetization 4.7203896
+
+ Broyden mixing:
+ rms(total) = 0.10551E+01 rms(broyden)= 0.10518E+01
+ rms(prec ) = 0.12470E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5493
+ 0.9336 0.9336 0.4497 0.4497 0.7080 0.7080 0.1058 0.1058
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.17762311
+ Ewald energy TEWEN = -1060.09115105
+ -1/2 Hartree DENC = -821.39664460
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.52225827
+ PAW double counting = 1014.22578185 -1024.24661338
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -361.24771454
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.50283475 eV
+
+ energy without entropy = -17.50283475 energy(sigma->0) = -17.50283475
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 8( 10) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.53: real time 2.53
+ BZINTS: Fermi energy: -4.643073; 36.000000 electrons
+ Band energy:-360.868156; BLOECHL correction: -0.010984
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.27: real time 3.36
+
+ eigenvalue-minimisations : 1020
+ total energy-change (2. order) :-0.5372394E-01 (-0.7984996E-02)
+ number of electron 35.9999990 magnetization 17.4509880
+ augmentation part 1.6172824 magnetization 3.6070439
+
+ Broyden mixing:
+ rms(total) = 0.65446E+00 rms(broyden)= 0.65301E+00
+ rms(prec ) = 0.76000E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5860
+ 1.1934 0.8957 0.8957 0.8505 0.4301 0.4301 0.3690 0.1048 0.1048
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.17762311
+ Ewald energy TEWEN = -1060.09115105
+ -1/2 Hartree DENC = -821.62493239
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.31162823
+ PAW double counting = 1011.38458534 -1021.39978134
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -360.86815618
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.55655869 eV
+
+ energy without entropy = -17.55655869 energy(sigma->0) = -17.55655869
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 8( 11) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.45: real time 2.46
+ BZINTS: Fermi energy: -4.592945; 36.000000 electrons
+ Band energy:-360.250152; BLOECHL correction: -0.011465
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.09: real time 3.17
+
+ eigenvalue-minimisations : 976
+ total energy-change (2. order) :-0.2343529E-02 (-0.4176891E-02)
+ number of electron 35.9999990 magnetization 17.4509880
+ augmentation part 1.6172824 magnetization 3.6070439
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.17762311
+ Ewald energy TEWEN = -1060.09115105
+ -1/2 Hartree DENC = -822.22338143
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.27025159
+ PAW double counting = 1008.55908311 -1018.55480087
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -360.25015228
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.55890222 eV
+
+ energy without entropy = -17.55890222 energy(sigma->0) = -17.55890222
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
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+ k-point 5 : 0.3333 0.0000 0.3333
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+ k-point 6 : 0.3333 0.3333 0.3333
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+
+--------------------------------------------------------------------------------------------------------
+
+
+ soft charge-density along one line, spin component 1
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ soft charge-density along one line, spin component 2
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ pseudopotential strength for first ion, spin component: 1
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+ pseudopotential strength for first ion, spin component: 2
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+
+
+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
+
+
+
+
+ total charge
+
+# of ion s p d tot
+----------------------------------------
+ 1 1.065 0.588 0.000 1.653
+ 2 1.629 3.172 0.000 4.801
+ 3 1.629 3.172 0.000 4.801
+ 4 1.367 1.894 0.000 3.261
+ 5 1.367 1.894 0.000 3.261
+ 6 1.367 1.916 0.000 3.283
+ 7 1.366 1.911 0.000 3.277
+------------------------------------------------
+tot 9.789 14.548 0.000 24.337
+
+
+
+ magnetization (x)
+
+# of ion s p d tot
+----------------------------------------
+ 1 0.035 0.549 0.000 0.583
+ 2 0.017 1.232 0.000 1.250
+ 3 0.017 1.232 0.000 1.250
+ 4 0.044 1.861 0.000 1.906
+ 5 0.044 1.861 0.000 1.906
+ 6 0.047 1.912 0.000 1.960
+ 7 0.049 1.907 0.000 1.956
+------------------------------------------------
+tot 0.254 10.555 0.000 10.809
+
+ CHARGE: cpu time 0.10: real time 0.10
+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 0.40: real time 0.40
+ STRESS: cpu time 0.54: real time 0.54
+ FORHAR: cpu time 0.03: real time 0.03
+ MIXING: cpu time 0.01: real time 0.01
+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 22.17762 22.17762 22.17762
+ Ewald -352.25216 -352.25216 -355.58771 0.00000 0.00000 0.00000
+ Hartree 281.97686 281.97686 291.22883 0.00000 0.00000 0.00000
+ E(xc) -153.30405 -153.30405 -152.67563 0.00000 0.00000 0.00000
+ Local -395.73859 -395.73859 -455.54659 0.00000 0.00000 0.00000
+ n-local -59.29660 -57.32920 -73.50447 0.32942 0.05800 0.17489
+ augment 14.43264 14.43264 19.44202 0.00000 0.00000 0.00000
+ Kinetic 654.04186 647.15084 709.06583 -1.32219 -0.21648 -0.66641
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total 9.57578 9.57578 4.59990 0.00000 0.00000 0.00000
+ in kB 61.86202 61.86202 29.71654 0.00000 0.00000 0.00000
+ external pressure = 51.15 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 248.01
+ direct lattice vectors reciprocal lattice vectors
+ 4.327655451 0.000000000 0.000000000 0.231072000 0.000000000 0.000000000
+ 0.000000000 4.327655451 0.000000000 0.000000000 0.231072000 0.000000000
+ 0.000000000 0.000000000 13.242047918 0.000000000 0.000000000 0.075517020
+
+ length of vectors
+ 4.327655451 4.327655451 13.242047918 0.231072000 0.231072000 0.075517020
+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ -.766E-15 -.856E-15 -.125E-14 -.842E-15 0.226E-15 0.542E-15 -.141E-30 -.161E-30 0.000E+00 0.189E-14 -.144E-13 0.594E-13
+ 0.193E-12 -.870E-12 -.350E+02 0.515E-15 0.376E-15 0.289E+02 -.245E-18 -.180E-18 0.930E+00 -.339E-13 0.304E-13 0.534E+01
+ 0.188E-12 -.708E-14 0.350E+02 0.925E-15 -.386E-15 -.289E+02 0.327E-18 0.234E-18 -.930E+00 -.101E-12 -.497E-13 -.534E+01
+ 0.687E-13 -.604E-12 0.657E+02 -.160E-14 -.144E-14 -.664E+02 0.731E-19 -.868E-19 -.118E+01 -.268E-13 0.369E-14 0.142E+01
+ 0.638E-13 -.499E-12 -.657E+02 0.304E-14 0.189E-14 0.664E+02 -.182E-18 0.868E-19 0.118E+01 -.293E-13 -.402E-13 -.142E+01
+ 0.745E-13 0.115E-14 -.193E-12 -.373E-14 0.696E-15 -.142E-13 0.320E-26 0.366E-26 0.000E+00 -.276E-13 0.184E-14 0.347E-13
+ 0.708E-15 0.795E-13 0.236E-12 0.372E-14 -.975E-15 -.142E-13 -.321E-26 -.367E-26 0.000E+00 -.170E-13 -.220E-13 0.207E-13
+ -----------------------------------------------------------------------------------------------
+ 0.588E-12 -.190E-11 0.378E-11 0.203E-14 0.378E-15 -.142E-13 -.271E-19 0.542E-19 0.222E-15 -.233E-12 -.904E-13 0.197E-12
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
+ 2.16383 2.16383 11.41972 0.000000 0.000000 0.168406
+ 2.16383 2.16383 1.82233 0.000000 0.000000 -0.168406
+ 2.16383 2.16383 4.54430 0.000000 0.000000 -0.437151
+ 2.16383 2.16383 8.69775 0.000000 0.000000 0.437151
+ 2.16383 0.00000 6.62102 0.000000 0.000000 0.000000
+ 0.00000 2.16383 6.62102 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -17.558902 eV
+
+ energy without entropy= -17.558902 energy(sigma->0) = -17.558902
+
+ d Force =-0.1832734E-02[-0.555E-02, 0.189E-02] d Energy =-0.3662445E-01 0.348E-01
+ d Force =-0.9063246E+00[-0.922E+00,-0.891E+00] d Ewald =-0.1456210E+02 0.137E+02
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ POTLOK: cpu time 0.62: real time 0.62
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ WAVPRE: cpu time 0.01: real time 0.02
+ FEWALD: cpu time 0.00: real time 0.00
+ GENKIN: cpu time 0.00: real time 0.00
+ ORTHCH: cpu time 0.09: real time 0.09
+ LOOP+: cpu time 38.68: real time 40.11
+
+
+----------------------------------------- Iteration 9( 1) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.73: real time 2.73
+ BZINTS: Fermi energy: -4.836826; 36.000000 electrons
+ Band energy:-367.150001; BLOECHL correction: -0.019960
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.46: real time 3.51
+
+ eigenvalue-minimisations : 1128
+ total energy-change (2. order) :-0.5563344E-01 (-0.9507317E-01)
+ number of electron 35.9999985 magnetization 17.4826782
+ augmentation part 1.5260110 magnetization 1.9142506
+
+ Broyden mixing:
+ rms(total) = 0.44746E+00 rms(broyden)= 0.44520E+00
+ rms(prec ) = 0.48192E+00
+ weight for this iteration 100.00
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 21.87280423
+ Ewald energy TEWEN = -1054.88196967
+ -1/2 Hartree DENC = -819.53107916
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 142.51970609
+ PAW double counting = 1008.22080610 -1018.21608450
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -367.15000082
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.61219213 eV
+
+ energy without entropy = -17.61219213 energy(sigma->0) = -17.61219213
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 2) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.45
+ EDDAV: cpu time 2.56: real time 2.56
+ BZINTS: Fermi energy: -4.486554; 36.012477 electrons
+ Band energy:-366.544694; BLOECHL correction: -0.020512
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.29: real time 3.38
+
+ eigenvalue-minimisations : 1032
+ total energy-change (2. order) : 0.3417921E-01 (-0.6430956E-01)
+ number of electron 36.0124761 magnetization 17.4617843
+ augmentation part 1.5924000 magnetization 2.4521484
+
+ Broyden mixing:
+ rms(total) = 0.35036E+00 rms(broyden)= 0.35026E+00
+ rms(prec ) = 0.37927E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5650
+ 0.5650
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 21.87280423
+ Ewald energy TEWEN = -1054.88196967
+ -1/2 Hartree DENC = -821.39198721
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.55270635
+ PAW double counting = 1005.90747023 -1015.64596835
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -366.54469410
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.57801292 eV
+
+ energy without entropy = -17.57801292 energy(sigma->0) = -17.57801292
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 3) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.45: real time 0.45
+ EDDAV: cpu time 2.61: real time 2.61
+ BZINTS: Fermi energy: -4.515191; 36.000000 electrons
+ Band energy:-362.386552; BLOECHL correction: -0.023811
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.34: real time 3.43
+
+ eigenvalue-minimisations : 1008
+ total energy-change (2. order) :-0.8326833E-01 (-0.2377725E-01)
+ number of electron 35.9999985 magnetization 17.5916281
+ augmentation part 1.5355774 magnetization 2.0873172
+
+ Broyden mixing:
+ rms(total) = 0.16493E+00 rms(broyden)= 0.16464E+00
+ rms(prec ) = 0.18579E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7059
+ 0.4577 0.9540
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 21.87280423
+ Ewald energy TEWEN = -1054.88196967
+ -1/2 Hartree DENC = -825.30814793
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.41714116
+ PAW double counting = 1010.84911734 -1020.77729948
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -362.38655249
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.66128125 eV
+
+ energy without entropy = -17.66128125 energy(sigma->0) = -17.66128125
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 4) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.67: real time 2.69
+ BZINTS: Fermi energy: -4.488524; 36.000000 electrons
+ Band energy:-361.475485; BLOECHL correction: -0.013890
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.40: real time 3.58
+
+ eigenvalue-minimisations : 1100
+ total energy-change (2. order) :-0.1545210E-01 (-0.4899153E-02)
+ number of electron 35.9999989 magnetization 17.5246587
+ augmentation part 1.6332982 magnetization 3.6942585
+
+ Broyden mixing:
+ rms(total) = 0.69469E+00 rms(broyden)= 0.69365E+00
+ rms(prec ) = 0.83030E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7673
+ 1.3187 0.7834 0.1997
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 21.87280423
+ Ewald energy TEWEN = -1054.88196967
+ -1/2 Hartree DENC = -826.36180806
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.55633782
+ PAW double counting = 1008.83208098 -1018.77231878
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -361.47548547
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.67673335 eV
+
+ energy without entropy = -17.67673335 energy(sigma->0) = -17.67673335
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 5) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.48: real time 2.49
+ BZINTS: Fermi energy: -4.598654; 36.000000 electrons
+ Band energy:-359.848821; BLOECHL correction: -0.017023
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 3.23: real time 3.30
+
+ eigenvalue-minimisations : 990
+ total energy-change (2. order) : 0.4422569E-02 (-0.2304457E-01)
+ number of electron 35.9999984 magnetization 17.5220626
+ augmentation part 1.5054170 magnetization 1.9154435
+
+ Broyden mixing:
+ rms(total) = 0.24845E+00 rms(broyden)= 0.24592E+00
+ rms(prec ) = 0.30698E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6682
+ 1.2863 0.8473 0.4049 0.1345
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 21.87280423
+ Ewald energy TEWEN = -1054.88196967
+ -1/2 Hartree DENC = -827.91549500
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.49572448
+ PAW double counting = 1010.08865516 -1020.03683464
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -359.84882094
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.67231078 eV
+
+ energy without entropy = -17.67231078 energy(sigma->0) = -17.67231078
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 9( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.35: real time 2.36
+ BZINTS: Fermi energy: -4.566124; 36.000000 electrons
+ Band energy:-360.188601; BLOECHL correction: -0.019823
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 2.98: real time 3.06
+
+ eigenvalue-minimisations : 916
+ total energy-change (2. order) :-0.5261748E-02 (-0.3282967E-02)
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+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 0.40: real time 0.40
+ STRESS: cpu time 0.54: real time 0.54
+ FORHAR: cpu time 0.03: real time 0.03
+ MIXING: cpu time 0.01: real time 0.01
+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 21.87280 21.87280 21.87280
+ Ewald -351.21878 -351.21878 -352.44530 0.00000 0.00000 0.00000
+ Hartree 273.49966 273.49966 270.96363 0.00000 0.00000 0.00000
+ E(xc) -153.61099 -153.61099 -152.97590 0.00000 0.00000 0.00000
+ Local -393.90671 -393.90671 -445.11271 0.00000 0.00000 0.00000
+ n-local -58.76716 -56.76988 -74.13090 0.48912 0.04012 0.05947
+ augment 11.86122 11.86122 19.00996 0.00000 0.00000 0.00000
+ Kinetic 651.80217 644.10744 711.63666 -2.13748 -0.15180 -0.23007
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total -1.31651 -1.31651 -1.18176 0.00000 0.00000 0.00000
+ in kB -8.38810 -8.38810 -7.52954 0.00000 0.00000 0.00000
+ external pressure = -8.10 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 251.46
+ direct lattice vectors reciprocal lattice vectors
+ 4.351029595 0.000000000 0.000000000 0.229830659 0.000000000 0.000000000
+ 0.000000000 4.351029595 0.000000000 0.000000000 0.229830659 0.000000000
+ 0.000000000 0.000000000 13.282718447 0.000000000 0.000000000 0.075285794
+
+ length of vectors
+ 4.351029595 4.351029595 13.282718447 0.229830659 0.229830659 0.075285794
+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ -.540E-15 -.539E-15 -.219E-14 0.125E-15 0.708E-15 -.648E-14 0.627E-27 0.717E-27 0.000E+00 0.134E-14 -.198E-13 0.541E-13
+ 0.170E-12 -.562E-12 -.284E+02 -.167E-14 -.444E-15 0.294E+02 -.214E-18 -.107E-18 0.686E+00 -.451E-13 0.599E-13 -.174E+01
+ 0.179E-12 -.964E-12 0.284E+02 0.175E-14 -.144E-15 -.294E+02 0.214E-18 0.107E-18 -.686E+00 -.808E-13 -.694E-13 0.174E+01
+ 0.666E-13 -.993E-12 0.667E+02 0.502E-17 -.439E-15 -.654E+02 0.208E-18 -.880E-19 -.118E+01 -.211E-13 0.112E-12 -.404E+00
+ 0.638E-13 -.300E-12 -.667E+02 -.895E-15 -.649E-15 0.654E+02 -.208E-18 0.880E-19 0.118E+01 -.372E-13 -.200E-12 0.404E+00
+ 0.750E-13 0.710E-15 -.158E-12 -.395E-14 0.209E-15 -.711E-14 0.993E-26 0.704E-25 0.000E+00 -.310E-13 0.604E-13 -.879E-14
+ 0.112E-14 0.787E-13 0.233E-12 0.410E-14 0.261E-15 0.142E-13 -.657E-25 -.234E-25 0.000E+00 -.121E-13 -.479E-13 0.941E-14
+ -----------------------------------------------------------------------------------------------
+ 0.555E-12 -.274E-11 0.238E-11 -.519E-15 -.498E-15 -.711E-14 -.515E-25 0.520E-25 0.222E-15 -.226E-12 -.105E-12 0.483E-12
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
+ 2.17551 2.17551 11.45048 0.000000 0.000000 -0.014422
+ 2.17551 2.17551 1.83224 0.000000 0.000000 0.014422
+ 2.17551 2.17551 4.55888 0.000000 0.000000 -0.351513
+ 2.17551 2.17551 8.72384 0.000000 0.000000 0.351513
+ 2.17551 0.00000 6.64136 0.000000 0.000000 0.000000
+ 0.00000 2.17551 6.64136 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -17.677573 eV
+
+ energy without entropy= -17.677573 energy(sigma->0) = -17.677573
+
+ d Force =-0.1161215E-02[-0.318E-03,-0.200E-02] d Energy = 0.1186703E+00-0.120E+00
+ d Force =-0.3347609E+00[-0.337E+00,-0.333E+00] d Ewald =-0.5209181E+01 0.487E+01
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ POTLOK: cpu time 0.62: real time 0.62
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ WAVPRE: cpu time 0.01: real time 0.02
+ FEWALD: cpu time 0.00: real time 0.00
+ GENKIN: cpu time 0.00: real time 0.00
+ ORTHCH: cpu time 0.09: real time 0.09
+ LOOP+: cpu time 21.96: real time 22.89
+
+
+----------------------------------------- Iteration 10( 1) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.58: real time 2.58
+ BZINTS: Fermi energy: -4.460830; 36.000000 electrons
+ Band energy:-356.592302; BLOECHL correction: -0.020321
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.32: real time 3.35
+
+ eigenvalue-minimisations : 1042
+ total energy-change (2. order) :-0.2949261E-02 (-0.2234200E-01)
+ number of electron 35.9999983 magnetization 17.6809086
+ augmentation part 1.5053556 magnetization 2.0741076
+
+ Broyden mixing:
+ rms(total) = 0.20133E+00 rms(broyden)= 0.20128E+00
+ rms(prec ) = 0.24219E+00
+ weight for this iteration 100.00
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.02450069
+ Ewald energy TEWEN = -1057.48108842
+ -1/2 Hartree DENC = -829.02008243
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.77748965
+ PAW double counting = 1007.55302479 -1017.49042749
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -356.59230242
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.67526004 eV
+
+ energy without entropy = -17.67526004 energy(sigma->0) = -17.67526004
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 10( 2) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.54: real time 2.54
+ BZINTS: Fermi energy: -4.444251; 36.000000 electrons
+ Band energy:-362.261440; BLOECHL correction: -0.014814
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.28: real time 3.36
+
+ eigenvalue-minimisations : 1016
+ total energy-change (2. order) :-0.3678621E+00 (-0.4125304E-01)
+ number of electron 35.9999985 magnetization 17.5708264
+ augmentation part 1.7695009 magnetization 5.5058211
+
+ Broyden mixing:
+ rms(total) = 0.16119E+01 rms(broyden)= 0.16100E+01
+ rms(prec ) = 0.19438E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.0918
+ 0.0918
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.02450069
+ Ewald energy TEWEN = -1057.48108842
+ -1/2 Hartree DENC = -823.74290094
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.69023287
+ PAW double counting = 1000.27837760 -1010.10442987
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -362.26143962
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -18.04312210 eV
+
+ energy without entropy = -18.04312210 energy(sigma->0) = -18.04312210
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 10( 3) ---------------------------------------
+
+
+ POTLOK: cpu time 0.18: real time 0.18
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.54: real time 2.54
+ BZINTS: Fermi energy: -4.520719; 36.000000 electrons
+ Band energy:-359.029408; BLOECHL correction: -0.020007
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.27: real time 3.50
+
+ eigenvalue-minimisations : 1014
+ total energy-change (2. order) : 0.4792008E+00 (-0.2272177E-01)
+ number of electron 35.9999983 magnetization 17.5969617
+ augmentation part 1.5141332 magnetization 1.9978314
+
+ Broyden mixing:
+ rms(total) = 0.18245E+00 rms(broyden)= 0.17210E+00
+ rms(prec ) = 0.20600E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.5181
+ 0.0924 0.9438
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.02450069
+ Ewald energy TEWEN = -1057.48108842
+ -1/2 Hartree DENC = -826.27617550
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.56873894
+ PAW double counting = 1004.72867423 -1014.65278934
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -359.02940753
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.56392134 eV
+
+ energy without entropy = -17.56392134 energy(sigma->0) = -17.56392134
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 10( 4) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.43: real time 2.43
+ BZINTS: Fermi energy: -4.512298; 36.000000 electrons
+ Band energy:-359.977854; BLOECHL correction: -0.021266
+ DOS: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 0.10: real time 0.10
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 3.16: real time 3.25
+
+ eigenvalue-minimisations : 956
+ total energy-change (2. order) :-0.7408276E-01 (-0.1931332E-02)
+ number of electron 35.9999983 magnetization 17.6238584
+ augmentation part 1.5205808 magnetization 2.0291528
+
+ Broyden mixing:
+ rms(total) = 0.14535E+00 rms(broyden)= 0.14474E+00
+ rms(prec ) = 0.17423E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6251
+ 0.8909 0.8909 0.0934
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.02450069
+ Ewald energy TEWEN = -1057.48108842
+ -1/2 Hartree DENC = -825.36505133
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.51213499
+ PAW double counting = 1004.35052757 -1014.25479901
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -359.97785418
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.63800410 eV
+
+ energy without entropy = -17.63800410 energy(sigma->0) = -17.63800410
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration 10( 5) ---------------------------------------
+
+
+ POTLOK: cpu time 0.17: real time 0.17
+ SETDIJ: cpu time 0.44: real time 0.44
+ EDDAV: cpu time 2.36: real time 2.36
+ BZINTS: Fermi energy: -4.515122; 36.000000 electrons
+ Band energy:-360.166720; BLOECHL correction: -0.024990
+ DOS: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 2.98: real time 3.07
+
+ eigenvalue-minimisations : 916
+ total energy-change (2. order) :-0.9300575E-02 (-0.2462774E-02)
+ number of electron 35.9999983 magnetization 17.6238584
+ augmentation part 1.5205808 magnetization 2.0291528
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 22.02450069
+ Ewald energy TEWEN = -1057.48108842
+ -1/2 Hartree DENC = -825.21023004
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 143.53638194
+ PAW double counting = 1004.67968855 -1014.58346310
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -360.16671989
+ atomic energy EATOM = 2069.55362560
+ ---------------------------------------------------
+ free energy TOTEN = -17.64730467 eV
+
+ energy without entropy = -17.64730467 energy(sigma->0) = -17.64730467
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+ the test charge radii are 0.6991 0.7215 0.7089
+ (the norm of the test charge is 1.0000)
+ 1 -60.3589 2 -80.4687 3 -80.4687 4 -72.2772 5 -72.2772
+ 6 -72.3195 7 -72.3195
+
+
+
+ E-fermi : -4.5151 XC(G=0): -5.2571 alpha+bet : -2.3938
+
+
+ spin component 1
+
+ k-point 1 : 0.0000 0.0000 0.0000
+ band No. band energies occupation
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+ k-point 2 : 0.3333 0.0000 0.0000
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+ k-point 3 : 0.3333 0.3333 0.0000
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+ k-point 4 : 0.0000 0.0000 0.3333
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+ k-point 5 : 0.3333 0.0000 0.3333
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+ k-point 6 : 0.3333 0.3333 0.3333
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+ spin component 2
+
+ k-point 1 : 0.0000 0.0000 0.0000
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+
+--------------------------------------------------------------------------------------------------------
+
+
+ soft charge-density along one line, spin component 1
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ soft charge-density along one line, spin component 2
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ pseudopotential strength for first ion, spin component: 1
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+ 0.000 0.000 0.000 0.000 -0.027 0.000 0.000 -0.774
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+
+
+------------------------ aborting loop because EDIFF is reached ----------------------------------------
+
+
+
+
+
+ total charge
+
+# of ion s p d tot
+----------------------------------------
+ 1 1.059 0.924 0.000 1.984
+ 2 1.629 2.934 0.000 4.563
+ 3 1.629 2.934 0.000 4.563
+ 4 1.367 1.910 0.000 3.277
+ 5 1.367 1.910 0.000 3.277
+ 6 1.366 1.916 0.000 3.282
+ 7 1.365 1.919 0.000 3.283
+------------------------------------------------
+tot 9.783 14.447 0.000 24.230
+
+
+
+ magnetization (x)
+
+# of ion s p d tot
+----------------------------------------
+ 1 0.036 0.908 0.000 0.944
+ 2 0.019 1.502 0.000 1.521
+ 3 0.019 1.502 0.000 1.521
+ 4 0.045 1.882 0.000 1.927
+ 5 0.045 1.882 0.000 1.927
+ 6 0.048 1.913 0.000 1.961
+ 7 0.050 1.915 0.000 1.965
+------------------------------------------------
+tot 0.261 11.505 0.000 11.766
+
+ CHARGE: cpu time 0.10: real time 0.10
+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 0.44: real time 0.45
+ STRESS: cpu time 0.55: real time 0.55
+ FORHAR: cpu time 0.03: real time 0.03
+ MIXING: cpu time 0.01: real time 0.01
+
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 22.02450 22.02450 22.02450
+ Ewald -351.73557 -351.73557 -354.01084 0.00000 0.00000 0.00000
+ Hartree 274.97662 274.97662 274.18782 0.00000 0.00000 0.00000
+ E(xc) -153.73061 -153.73061 -153.08130 0.00000 0.00000 0.00000
+ Local -393.82259 -393.82259 -445.73816 0.00000 0.00000 0.00000
+ n-local -58.79377 -57.21052 -74.23634 1.39246 0.04058 0.06643
+ augment 12.31192 12.31192 19.37583 0.00000 0.00000 0.00000
+ Kinetic 651.52976 645.35228 712.33599 -5.40353 -0.15346 -0.25650
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total 0.46315 0.46315 0.85749 0.00000 0.00000 0.00000
+ in kB 2.97139 2.97139 5.50138 0.00000 0.00000 0.00000
+ external pressure = 3.81 kB Pullay stress = 0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 249.73
+ direct lattice vectors reciprocal lattice vectors
+ 4.339342523 0.000000000 0.000000000 0.230449658 0.000000000 0.000000000
+ 0.000000000 4.339342523 0.000000000 0.000000000 0.230449658 0.000000000
+ 0.000000000 0.000000000 13.262383183 0.000000000 0.000000000 0.075401230
+
+ length of vectors
+ 4.339342523 4.339342523 13.262383183 0.230449658 0.230449658 0.075401230
+
+
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ -.459E-15 -.410E-15 -.130E-14 0.852E-15 0.828E-15 0.183E-13 0.241E-28 0.275E-28 0.000E+00 -.592E-14 -.196E-13 0.573E-13
+ 0.180E-12 -.747E-12 -.297E+02 -.861E-15 -.669E-15 0.292E+02 -.200E-18 -.933E-19 0.676E+00 -.809E-13 -.245E-12 -.754E-01
+ 0.182E-12 -.114E-11 0.297E+02 -.153E-14 -.106E-14 -.292E+02 0.200E-18 0.107E-18 -.676E+00 -.317E-13 0.208E-12 0.754E-01
+ 0.683E-13 -.642E-12 0.669E+02 -.138E-14 0.147E-14 -.659E+02 0.209E-18 0.157E-18 -.121E+01 -.822E-14 -.217E-12 -.108E+00
+ 0.699E-13 -.655E-12 -.669E+02 -.429E-15 0.485E-15 0.659E+02 -.209E-18 -.211E-18 0.121E+01 -.389E-13 0.128E-12 0.108E+00
+ 0.752E-13 0.739E-15 -.166E-12 0.303E-14 -.210E-14 -.711E-14 0.715E-27 0.818E-27 0.000E+00 -.264E-13 0.566E-13 -.547E-13
+ 0.472E-15 0.790E-13 0.234E-12 -.331E-14 -.272E-15 -.213E-13 0.288E-26 0.329E-26 0.000E+00 -.189E-13 -.443E-13 -.108E-12
+ -----------------------------------------------------------------------------------------------
+ 0.575E-12 -.310E-11 0.323E-12 -.362E-14 -.132E-14 0.148E-20 0.314E-26 -.407E-19 0.000E+00 -.211E-12 -.133E-12 0.402E-12
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
+ 2.16967 2.16967 11.43510 0.000000 0.000000 0.062491
+ 2.16967 2.16967 1.82729 0.000000 0.000000 -0.062491
+ 2.16967 2.16967 4.55159 0.000000 0.000000 -0.355225
+ 2.16967 2.16967 8.71079 0.000000 0.000000 0.355225
+ 2.16967 0.00000 6.63119 0.000000 0.000000 0.000000
+ 0.00000 2.16967 6.63119 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -17.647305 eV
+
+ energy without entropy= -17.647305 energy(sigma->0) = -17.647305
+
+ d Force = 0.3246071E-03[ 0.491E-03, 0.158E-03] d Energy =-0.3026786E-01 0.306E-01
+ d Force = 0.1670916E+00[ 0.167E+00, 0.168E+00] d Ewald = 0.2599119E+01-0.243E+01
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ POTLOK: cpu time 0.62: real time 0.62
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ LOOP+: cpu time 18.21: real time 19.07
+ 4ORBIT: cpu time 0.00: real time 0.00
+
+
+
+ total charge
+
+# of ion s p d tot
+----------------------------------------
+ 1 1.059 0.924 0.000 1.984
+ 2 1.629 2.934 0.000 4.563
+ 3 1.629 2.934 0.000 4.563
+ 4 1.367 1.910 0.000 3.277
+ 5 1.367 1.910 0.000 3.277
+ 6 1.366 1.916 0.000 3.282
+ 7 1.365 1.919 0.000 3.283
+------------------------------------------------
+tot 9.783 14.447 0.000 24.230
+
+
+
+ magnetization (x)
+
+# of ion s p d tot
+----------------------------------------
+ 1 0.036 0.908 0.000 0.944
+ 2 0.019 1.502 0.000 1.521
+ 3 0.019 1.502 0.000 1.521
+ 4 0.045 1.882 0.000 1.927
+ 5 0.045 1.882 0.000 1.927
+ 6 0.048 1.913 0.000 1.961
+ 7 0.050 1.915 0.000 1.965
+------------------------------------------------
+tot 0.261 11.505 0.000 11.766
+
+ BZINTS: Fermi energy: -4.515122; 36.000000 electrons
+ Band energy:-360.166720; BLOECHL correction: -0.024990
+
+ total amount of memory used by VASP on root node 42326. kBytes
+========================================================================
+
+ base : 30000. kBytes
+ nonl-proj : 913. kBytes
+ fftplans : 1518. kBytes
+ grid : 3995. kBytes
+ one-center: 6. kBytes
+ wavefun : 5894. kBytes
+
+
+
+ General timing and accounting informations for this job:
+ ========================================================
+
+ Total CPU time used (sec): 384.897
+ User time (sec): 382.018
+ System time (sec): 2.879
+ Elapsed time (sec): 400.042
+
+ Maximum memory used (kb): 68056.
+ Average memory used (kb): 0.
+
+ Minor page faults: 9592
+ Major page faults: 0
+ Voluntary context switches: 2378
diff --git a/POSCAR b/POSCAR
new file mode 100644
index 0000000000000000000000000000000000000000..c357991057240ff012e25c89ca1685fbadf3601d
--- /dev/null
+++ b/POSCAR
@@ -0,0 +1,23 @@
+Generated by cif2cell 1.0.12. Rb2MnCl4 :
+ 5.11032200000000
+ 0.9322165652167527 0.0000000000000000 0.0000000000000000
+ 0.0000000000000000 0.9322165652167527 0.0000000000000000
+ 0.0000000000000000 0.0000000000000000 2.7397786517754481
+ C O N
+ 1 2 4
+Direct
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000
+ 0.5000000000000000 0.5000000000000000 0.8565621172314014
+ 0.5000000000000000 0.5000000000000000 0.1434378827685985
+ 0.5000000000000000 0.5000000000000000 0.3440196263283136
+ 0.5000000000000000 0.5000000000000000 0.6559803736716865
+ 0.5000000000000000 0.0000000000000000 0.5000000000000000
+ 0.0000000000000000 0.5000000000000000 0.5000000000000000
+
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
diff --git a/matplotlib_example.ipynb b/matplotlib_example.ipynb
new file mode 100644
index 0000000000000000000000000000000000000000..26b21a86c43169e82d803e3a0d64a834a70c0b9c
--- /dev/null
+++ b/matplotlib_example.ipynb
@@ -0,0 +1,831 @@
+{
+ "cells": [
+ {
+ "cell_type": "code",
+ "execution_count": 5,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "data": {
+ "application/javascript": [
+ "/* Put everything inside the global mpl namespace */\n",
+ "window.mpl = {};\n",
+ "\n",
+ "\n",
+ "mpl.get_websocket_type = function() {\n",
+ " if (typeof(WebSocket) !== 'undefined') {\n",
+ " return WebSocket;\n",
+ " } else if (typeof(MozWebSocket) !== 'undefined') {\n",
+ " return MozWebSocket;\n",
+ " } else {\n",
+ " alert('Your browser does not have WebSocket support.' +\n",
+ " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n",
+ " 'Firefox 4 and 5 are also supported but you ' +\n",
+ " 'have to enable WebSockets in about:config.');\n",
+ " };\n",
+ "}\n",
+ "\n",
+ "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n",
+ " this.id = figure_id;\n",
+ "\n",
+ " this.ws = websocket;\n",
+ "\n",
+ " this.supports_binary = (this.ws.binaryType != undefined);\n",
+ "\n",
+ " if (!this.supports_binary) {\n",
+ " var warnings = document.getElementById(\"mpl-warnings\");\n",
+ " if (warnings) {\n",
+ " warnings.style.display = 'block';\n",
+ " warnings.textContent = (\n",
+ " \"This browser does not support binary websocket messages. \" +\n",
+ " \"Performance may be slow.\");\n",
+ " }\n",
+ " }\n",
+ "\n",
+ " this.imageObj = new Image();\n",
+ "\n",
+ " this.context = undefined;\n",
+ " this.message = undefined;\n",
+ " this.canvas = undefined;\n",
+ " this.rubberband_canvas = undefined;\n",
+ " this.rubberband_context = undefined;\n",
+ " this.format_dropdown = undefined;\n",
+ "\n",
+ " this.image_mode = 'full';\n",
+ "\n",
+ " this.root = $('<div/>');\n",
+ " this._root_extra_style(this.root)\n",
+ " this.root.attr('style', 'display: inline-block');\n",
+ "\n",
+ " $(parent_element).append(this.root);\n",
+ "\n",
+ " this._init_header(this);\n",
+ " this._init_canvas(this);\n",
+ " this._init_toolbar(this);\n",
+ "\n",
+ " var fig = this;\n",
+ "\n",
+ " this.waiting = false;\n",
+ "\n",
+ " this.ws.onopen = function () {\n",
+ " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n",
+ " fig.send_message(\"send_image_mode\", {});\n",
+ " if (mpl.ratio != 1) {\n",
+ " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n",
+ " }\n",
+ " fig.send_message(\"refresh\", {});\n",
+ " }\n",
+ "\n",
+ " this.imageObj.onload = function() {\n",
+ " if (fig.image_mode == 'full') {\n",
+ " // Full images could contain transparency (where diff images\n",
+ " // almost always do), so we need to clear the canvas so that\n",
+ " // there is no ghosting.\n",
+ " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n",
+ " }\n",
+ " fig.context.drawImage(fig.imageObj, 0, 0);\n",
+ " };\n",
+ "\n",
+ " this.imageObj.onunload = function() {\n",
+ " this.ws.close();\n",
+ " }\n",
+ "\n",
+ " this.ws.onmessage = this._make_on_message_function(this);\n",
+ "\n",
+ " this.ondownload = ondownload;\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._init_header = function() {\n",
+ " var titlebar = $(\n",
+ " '<div class=\"ui-dialog-titlebar ui-widget-header ui-corner-all ' +\n",
+ " 'ui-helper-clearfix\"/>');\n",
+ " var titletext = $(\n",
+ " '<div class=\"ui-dialog-title\" style=\"width: 100%; ' +\n",
+ " 'text-align: center; padding: 3px;\"/>');\n",
+ " titlebar.append(titletext)\n",
+ " this.root.append(titlebar);\n",
+ " this.header = titletext[0];\n",
+ "}\n",
+ "\n",
+ "\n",
+ "\n",
+ "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n",
+ "\n",
+ "}\n",
+ "\n",
+ "\n",
+ "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n",
+ "\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._init_canvas = function() {\n",
+ " var fig = this;\n",
+ "\n",
+ " var canvas_div = $('<div/>');\n",
+ "\n",
+ " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n",
+ "\n",
+ " function canvas_keyboard_event(event) {\n",
+ " return fig.key_event(event, event['data']);\n",
+ " }\n",
+ "\n",
+ " canvas_div.keydown('key_press', canvas_keyboard_event);\n",
+ " canvas_div.keyup('key_release', canvas_keyboard_event);\n",
+ " this.canvas_div = canvas_div\n",
+ " this._canvas_extra_style(canvas_div)\n",
+ " this.root.append(canvas_div);\n",
+ "\n",
+ " var canvas = $('<canvas/>');\n",
+ " canvas.addClass('mpl-canvas');\n",
+ " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n",
+ "\n",
+ " this.canvas = canvas[0];\n",
+ " this.context = canvas[0].getContext(\"2d\");\n",
+ "\n",
+ " var backingStore = this.context.backingStorePixelRatio ||\n",
+ "\tthis.context.webkitBackingStorePixelRatio ||\n",
+ "\tthis.context.mozBackingStorePixelRatio ||\n",
+ "\tthis.context.msBackingStorePixelRatio ||\n",
+ "\tthis.context.oBackingStorePixelRatio ||\n",
+ "\tthis.context.backingStorePixelRatio || 1;\n",
+ "\n",
+ " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n",
+ "\n",
+ " var rubberband = $('<canvas/>');\n",
+ " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n",
+ "\n",
+ " var pass_mouse_events = true;\n",
+ "\n",
+ " canvas_div.resizable({\n",
+ " start: function(event, ui) {\n",
+ " pass_mouse_events = false;\n",
+ " },\n",
+ " resize: function(event, ui) {\n",
+ " fig.request_resize(ui.size.width, ui.size.height);\n",
+ " },\n",
+ " stop: function(event, ui) {\n",
+ " pass_mouse_events = true;\n",
+ " fig.request_resize(ui.size.width, ui.size.height);\n",
+ " },\n",
+ " });\n",
+ "\n",
+ " function mouse_event_fn(event) {\n",
+ " if (pass_mouse_events)\n",
+ " return fig.mouse_event(event, event['data']);\n",
+ " }\n",
+ "\n",
+ " rubberband.mousedown('button_press', mouse_event_fn);\n",
+ " rubberband.mouseup('button_release', mouse_event_fn);\n",
+ " // Throttle sequential mouse events to 1 every 20ms.\n",
+ " rubberband.mousemove('motion_notify', mouse_event_fn);\n",
+ "\n",
+ " rubberband.mouseenter('figure_enter', mouse_event_fn);\n",
+ " rubberband.mouseleave('figure_leave', mouse_event_fn);\n",
+ "\n",
+ " canvas_div.on(\"wheel\", function (event) {\n",
+ " event = event.originalEvent;\n",
+ " event['data'] = 'scroll'\n",
+ " if (event.deltaY < 0) {\n",
+ " event.step = 1;\n",
+ " } else {\n",
+ " event.step = -1;\n",
+ " }\n",
+ " mouse_event_fn(event);\n",
+ " });\n",
+ "\n",
+ " canvas_div.append(canvas);\n",
+ " canvas_div.append(rubberband);\n",
+ "\n",
+ " this.rubberband = rubberband;\n",
+ " this.rubberband_canvas = rubberband[0];\n",
+ " this.rubberband_context = rubberband[0].getContext(\"2d\");\n",
+ " this.rubberband_context.strokeStyle = \"#000000\";\n",
+ "\n",
+ " this._resize_canvas = function(width, height) {\n",
+ " // Keep the size of the canvas, canvas container, and rubber band\n",
+ " // canvas in synch.\n",
+ " canvas_div.css('width', width)\n",
+ " canvas_div.css('height', height)\n",
+ "\n",
+ " canvas.attr('width', width * mpl.ratio);\n",
+ " canvas.attr('height', height * mpl.ratio);\n",
+ " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n",
+ "\n",
+ " rubberband.attr('width', width);\n",
+ " rubberband.attr('height', height);\n",
+ " }\n",
+ "\n",
+ " // Set the figure to an initial 600x600px, this will subsequently be updated\n",
+ " // upon first draw.\n",
+ " this._resize_canvas(600, 600);\n",
+ "\n",
+ " // Disable right mouse context menu.\n",
+ " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n",
+ " return false;\n",
+ " });\n",
+ "\n",
+ " function set_focus () {\n",
+ " canvas.focus();\n",
+ " canvas_div.focus();\n",
+ " }\n",
+ "\n",
+ " window.setTimeout(set_focus, 100);\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._init_toolbar = function() {\n",
+ " var fig = this;\n",
+ "\n",
+ " var nav_element = $('<div/>')\n",
+ " nav_element.attr('style', 'width: 100%');\n",
+ " this.root.append(nav_element);\n",
+ "\n",
+ " // Define a callback function for later on.\n",
+ " function toolbar_event(event) {\n",
+ " return fig.toolbar_button_onclick(event['data']);\n",
+ " }\n",
+ " function toolbar_mouse_event(event) {\n",
+ " return fig.toolbar_button_onmouseover(event['data']);\n",
+ " }\n",
+ "\n",
+ " for(var toolbar_ind in mpl.toolbar_items) {\n",
+ " var name = mpl.toolbar_items[toolbar_ind][0];\n",
+ " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n",
+ " var image = mpl.toolbar_items[toolbar_ind][2];\n",
+ " var method_name = mpl.toolbar_items[toolbar_ind][3];\n",
+ "\n",
+ " if (!name) {\n",
+ " // put a spacer in here.\n",
+ " continue;\n",
+ " }\n",
+ " var button = $('<button/>');\n",
+ " button.addClass('ui-button ui-widget ui-state-default ui-corner-all ' +\n",
+ " 'ui-button-icon-only');\n",
+ " button.attr('role', 'button');\n",
+ " button.attr('aria-disabled', 'false');\n",
+ " button.click(method_name, toolbar_event);\n",
+ " button.mouseover(tooltip, toolbar_mouse_event);\n",
+ "\n",
+ " var icon_img = $('<span/>');\n",
+ " icon_img.addClass('ui-button-icon-primary ui-icon');\n",
+ " icon_img.addClass(image);\n",
+ " icon_img.addClass('ui-corner-all');\n",
+ "\n",
+ " var tooltip_span = $('<span/>');\n",
+ " tooltip_span.addClass('ui-button-text');\n",
+ " tooltip_span.html(tooltip);\n",
+ "\n",
+ " button.append(icon_img);\n",
+ " button.append(tooltip_span);\n",
+ "\n",
+ " nav_element.append(button);\n",
+ " }\n",
+ "\n",
+ " var fmt_picker_span = $('<span/>');\n",
+ "\n",
+ " var fmt_picker = $('<select/>');\n",
+ " fmt_picker.addClass('mpl-toolbar-option ui-widget ui-widget-content');\n",
+ " fmt_picker_span.append(fmt_picker);\n",
+ " nav_element.append(fmt_picker_span);\n",
+ " this.format_dropdown = fmt_picker[0];\n",
+ "\n",
+ " for (var ind in mpl.extensions) {\n",
+ " var fmt = mpl.extensions[ind];\n",
+ " var option = $(\n",
+ " '<option/>', {selected: fmt === mpl.default_extension}).html(fmt);\n",
+ " fmt_picker.append(option)\n",
+ " }\n",
+ "\n",
+ " // Add hover states to the ui-buttons\n",
+ " $( \".ui-button\" ).hover(\n",
+ " function() { $(this).addClass(\"ui-state-hover\");},\n",
+ " function() { $(this).removeClass(\"ui-state-hover\");}\n",
+ " );\n",
+ "\n",
+ " var status_bar = $('<span class=\"mpl-message\"/>');\n",
+ " nav_element.append(status_bar);\n",
+ " this.message = status_bar[0];\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.request_resize = function(x_pixels, y_pixels) {\n",
+ " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n",
+ " // which will in turn request a refresh of the image.\n",
+ " this.send_message('resize', {'width': x_pixels, 'height': y_pixels});\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.send_message = function(type, properties) {\n",
+ " properties['type'] = type;\n",
+ " properties['figure_id'] = this.id;\n",
+ " this.ws.send(JSON.stringify(properties));\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.send_draw_message = function() {\n",
+ " if (!this.waiting) {\n",
+ " this.waiting = true;\n",
+ " this.ws.send(JSON.stringify({type: \"draw\", figure_id: this.id}));\n",
+ " }\n",
+ "}\n",
+ "\n",
+ "\n",
+ "mpl.figure.prototype.handle_save = function(fig, msg) {\n",
+ " var format_dropdown = fig.format_dropdown;\n",
+ " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n",
+ " fig.ondownload(fig, format);\n",
+ "}\n",
+ "\n",
+ "\n",
+ "mpl.figure.prototype.handle_resize = function(fig, msg) {\n",
+ " var size = msg['size'];\n",
+ " if (size[0] != fig.canvas.width || size[1] != fig.canvas.height) {\n",
+ " fig._resize_canvas(size[0], size[1]);\n",
+ " fig.send_message(\"refresh\", {});\n",
+ " };\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_rubberband = function(fig, msg) {\n",
+ " var x0 = msg['x0'] / mpl.ratio;\n",
+ " var y0 = (fig.canvas.height - msg['y0']) / mpl.ratio;\n",
+ " var x1 = msg['x1'] / mpl.ratio;\n",
+ " var y1 = (fig.canvas.height - msg['y1']) / mpl.ratio;\n",
+ " x0 = Math.floor(x0) + 0.5;\n",
+ " y0 = Math.floor(y0) + 0.5;\n",
+ " x1 = Math.floor(x1) + 0.5;\n",
+ " y1 = Math.floor(y1) + 0.5;\n",
+ " var min_x = Math.min(x0, x1);\n",
+ " var min_y = Math.min(y0, y1);\n",
+ " var width = Math.abs(x1 - x0);\n",
+ " var height = Math.abs(y1 - y0);\n",
+ "\n",
+ " fig.rubberband_context.clearRect(\n",
+ " 0, 0, fig.canvas.width, fig.canvas.height);\n",
+ "\n",
+ " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_figure_label = function(fig, msg) {\n",
+ " // Updates the figure title.\n",
+ " fig.header.textContent = msg['label'];\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_cursor = function(fig, msg) {\n",
+ " var cursor = msg['cursor'];\n",
+ " switch(cursor)\n",
+ " {\n",
+ " case 0:\n",
+ " cursor = 'pointer';\n",
+ " break;\n",
+ " case 1:\n",
+ " cursor = 'default';\n",
+ " break;\n",
+ " case 2:\n",
+ " cursor = 'crosshair';\n",
+ " break;\n",
+ " case 3:\n",
+ " cursor = 'move';\n",
+ " break;\n",
+ " }\n",
+ " fig.rubberband_canvas.style.cursor = cursor;\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_message = function(fig, msg) {\n",
+ " fig.message.textContent = msg['message'];\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_draw = function(fig, msg) {\n",
+ " // Request the server to send over a new figure.\n",
+ " fig.send_draw_message();\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_image_mode = function(fig, msg) {\n",
+ " fig.image_mode = msg['mode'];\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.updated_canvas_event = function() {\n",
+ " // Called whenever the canvas gets updated.\n",
+ " this.send_message(\"ack\", {});\n",
+ "}\n",
+ "\n",
+ "// A function to construct a web socket function for onmessage handling.\n",
+ "// Called in the figure constructor.\n",
+ "mpl.figure.prototype._make_on_message_function = function(fig) {\n",
+ " return function socket_on_message(evt) {\n",
+ " if (evt.data instanceof Blob) {\n",
+ " /* FIXME: We get \"Resource interpreted as Image but\n",
+ " * transferred with MIME type text/plain:\" errors on\n",
+ " * Chrome. But how to set the MIME type? It doesn't seem\n",
+ " * to be part of the websocket stream */\n",
+ " evt.data.type = \"image/png\";\n",
+ "\n",
+ " /* Free the memory for the previous frames */\n",
+ " if (fig.imageObj.src) {\n",
+ " (window.URL || window.webkitURL).revokeObjectURL(\n",
+ " fig.imageObj.src);\n",
+ " }\n",
+ "\n",
+ " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n",
+ " evt.data);\n",
+ " fig.updated_canvas_event();\n",
+ " fig.waiting = false;\n",
+ " return;\n",
+ " }\n",
+ " else if (typeof evt.data === 'string' && evt.data.slice(0, 21) == \"data:image/png;base64\") {\n",
+ " fig.imageObj.src = evt.data;\n",
+ " fig.updated_canvas_event();\n",
+ " fig.waiting = false;\n",
+ " return;\n",
+ " }\n",
+ "\n",
+ " var msg = JSON.parse(evt.data);\n",
+ " var msg_type = msg['type'];\n",
+ "\n",
+ " // Call the \"handle_{type}\" callback, which takes\n",
+ " // the figure and JSON message as its only arguments.\n",
+ " try {\n",
+ " var callback = fig[\"handle_\" + msg_type];\n",
+ " } catch (e) {\n",
+ " console.log(\"No handler for the '\" + msg_type + \"' message type: \", msg);\n",
+ " return;\n",
+ " }\n",
+ "\n",
+ " if (callback) {\n",
+ " try {\n",
+ " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n",
+ " callback(fig, msg);\n",
+ " } catch (e) {\n",
+ " console.log(\"Exception inside the 'handler_\" + msg_type + \"' callback:\", e, e.stack, msg);\n",
+ " }\n",
+ " }\n",
+ " };\n",
+ "}\n",
+ "\n",
+ "// from http://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n",
+ "mpl.findpos = function(e) {\n",
+ " //this section is from http://www.quirksmode.org/js/events_properties.html\n",
+ " var targ;\n",
+ " if (!e)\n",
+ " e = window.event;\n",
+ " if (e.target)\n",
+ " targ = e.target;\n",
+ " else if (e.srcElement)\n",
+ " targ = e.srcElement;\n",
+ " if (targ.nodeType == 3) // defeat Safari bug\n",
+ " targ = targ.parentNode;\n",
+ "\n",
+ " // jQuery normalizes the pageX and pageY\n",
+ " // pageX,Y are the mouse positions relative to the document\n",
+ " // offset() returns the position of the element relative to the document\n",
+ " var x = e.pageX - $(targ).offset().left;\n",
+ " var y = e.pageY - $(targ).offset().top;\n",
+ "\n",
+ " return {\"x\": x, \"y\": y};\n",
+ "};\n",
+ "\n",
+ "/*\n",
+ " * return a copy of an object with only non-object keys\n",
+ " * we need this to avoid circular references\n",
+ " * http://stackoverflow.com/a/24161582/3208463\n",
+ " */\n",
+ "function simpleKeys (original) {\n",
+ " return Object.keys(original).reduce(function (obj, key) {\n",
+ " if (typeof original[key] !== 'object')\n",
+ " obj[key] = original[key]\n",
+ " return obj;\n",
+ " }, {});\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.mouse_event = function(event, name) {\n",
+ " var canvas_pos = mpl.findpos(event)\n",
+ "\n",
+ " if (name === 'button_press')\n",
+ " {\n",
+ " this.canvas.focus();\n",
+ " this.canvas_div.focus();\n",
+ " }\n",
+ "\n",
+ " var x = canvas_pos.x * mpl.ratio;\n",
+ " var y = canvas_pos.y * mpl.ratio;\n",
+ "\n",
+ " this.send_message(name, {x: x, y: y, button: event.button,\n",
+ " step: event.step,\n",
+ " guiEvent: simpleKeys(event)});\n",
+ "\n",
+ " /* This prevents the web browser from automatically changing to\n",
+ " * the text insertion cursor when the button is pressed. We want\n",
+ " * to control all of the cursor setting manually through the\n",
+ " * 'cursor' event from matplotlib */\n",
+ " event.preventDefault();\n",
+ " return false;\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._key_event_extra = function(event, name) {\n",
+ " // Handle any extra behaviour associated with a key event\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.key_event = function(event, name) {\n",
+ "\n",
+ " // Prevent repeat events\n",
+ " if (name == 'key_press')\n",
+ " {\n",
+ " if (event.which === this._key)\n",
+ " return;\n",
+ " else\n",
+ " this._key = event.which;\n",
+ " }\n",
+ " if (name == 'key_release')\n",
+ " this._key = null;\n",
+ "\n",
+ " var value = '';\n",
+ " if (event.ctrlKey && event.which != 17)\n",
+ " value += \"ctrl+\";\n",
+ " if (event.altKey && event.which != 18)\n",
+ " value += \"alt+\";\n",
+ " if (event.shiftKey && event.which != 16)\n",
+ " value += \"shift+\";\n",
+ "\n",
+ " value += 'k';\n",
+ " value += event.which.toString();\n",
+ "\n",
+ " this._key_event_extra(event, name);\n",
+ "\n",
+ " this.send_message(name, {key: value,\n",
+ " guiEvent: simpleKeys(event)});\n",
+ " return false;\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.toolbar_button_onclick = function(name) {\n",
+ " if (name == 'download') {\n",
+ " this.handle_save(this, null);\n",
+ " } else {\n",
+ " this.send_message(\"toolbar_button\", {name: name});\n",
+ " }\n",
+ "};\n",
+ "\n",
+ "mpl.figure.prototype.toolbar_button_onmouseover = function(tooltip) {\n",
+ " this.message.textContent = tooltip;\n",
+ "};\n",
+ "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Pan axes with left mouse, zoom with right\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n",
+ "\n",
+ "mpl.extensions = [\"eps\", \"jpeg\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n",
+ "\n",
+ "mpl.default_extension = \"png\";var comm_websocket_adapter = function(comm) {\n",
+ " // Create a \"websocket\"-like object which calls the given IPython comm\n",
+ " // object with the appropriate methods. Currently this is a non binary\n",
+ " // socket, so there is still some room for performance tuning.\n",
+ " var ws = {};\n",
+ "\n",
+ " ws.close = function() {\n",
+ " comm.close()\n",
+ " };\n",
+ " ws.send = function(m) {\n",
+ " //console.log('sending', m);\n",
+ " comm.send(m);\n",
+ " };\n",
+ " // Register the callback with on_msg.\n",
+ " comm.on_msg(function(msg) {\n",
+ " //console.log('receiving', msg['content']['data'], msg);\n",
+ " // Pass the mpl event to the overriden (by mpl) onmessage function.\n",
+ " ws.onmessage(msg['content']['data'])\n",
+ " });\n",
+ " return ws;\n",
+ "}\n",
+ "\n",
+ "mpl.mpl_figure_comm = function(comm, msg) {\n",
+ " // This is the function which gets called when the mpl process\n",
+ " // starts-up an IPython Comm through the \"matplotlib\" channel.\n",
+ "\n",
+ " var id = msg.content.data.id;\n",
+ " // Get hold of the div created by the display call when the Comm\n",
+ " // socket was opened in Python.\n",
+ " var element = $(\"#\" + id);\n",
+ " var ws_proxy = comm_websocket_adapter(comm)\n",
+ "\n",
+ " function ondownload(figure, format) {\n",
+ " window.open(figure.imageObj.src);\n",
+ " }\n",
+ "\n",
+ " var fig = new mpl.figure(id, ws_proxy,\n",
+ " ondownload,\n",
+ " element.get(0));\n",
+ "\n",
+ " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n",
+ " // web socket which is closed, not our websocket->open comm proxy.\n",
+ " ws_proxy.onopen();\n",
+ "\n",
+ " fig.parent_element = element.get(0);\n",
+ " fig.cell_info = mpl.find_output_cell(\"<div id='\" + id + \"'></div>\");\n",
+ " if (!fig.cell_info) {\n",
+ " console.error(\"Failed to find cell for figure\", id, fig);\n",
+ " return;\n",
+ " }\n",
+ "\n",
+ " var output_index = fig.cell_info[2]\n",
+ " var cell = fig.cell_info[0];\n",
+ "\n",
+ "};\n",
+ "\n",
+ "mpl.figure.prototype.handle_close = function(fig, msg) {\n",
+ " var width = fig.canvas.width/mpl.ratio\n",
+ " fig.root.unbind('remove')\n",
+ "\n",
+ " // Update the output cell to use the data from the current canvas.\n",
+ " fig.push_to_output();\n",
+ " var dataURL = fig.canvas.toDataURL();\n",
+ " // Re-enable the keyboard manager in IPython - without this line, in FF,\n",
+ " // the notebook keyboard shortcuts fail.\n",
+ " IPython.keyboard_manager.enable()\n",
+ " $(fig.parent_element).html('<img src=\"' + dataURL + '\" width=\"' + width + '\">');\n",
+ " fig.close_ws(fig, msg);\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.close_ws = function(fig, msg){\n",
+ " fig.send_message('closing', msg);\n",
+ " // fig.ws.close()\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.push_to_output = function(remove_interactive) {\n",
+ " // Turn the data on the canvas into data in the output cell.\n",
+ " var width = this.canvas.width/mpl.ratio\n",
+ " var dataURL = this.canvas.toDataURL();\n",
+ " this.cell_info[1]['text/html'] = '<img src=\"' + dataURL + '\" width=\"' + width + '\">';\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.updated_canvas_event = function() {\n",
+ " // Tell IPython that the notebook contents must change.\n",
+ " IPython.notebook.set_dirty(true);\n",
+ " this.send_message(\"ack\", {});\n",
+ " var fig = this;\n",
+ " // Wait a second, then push the new image to the DOM so\n",
+ " // that it is saved nicely (might be nice to debounce this).\n",
+ " setTimeout(function () { fig.push_to_output() }, 1000);\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._init_toolbar = function() {\n",
+ " var fig = this;\n",
+ "\n",
+ " var nav_element = $('<div/>')\n",
+ " nav_element.attr('style', 'width: 100%');\n",
+ " this.root.append(nav_element);\n",
+ "\n",
+ " // Define a callback function for later on.\n",
+ " function toolbar_event(event) {\n",
+ " return fig.toolbar_button_onclick(event['data']);\n",
+ " }\n",
+ " function toolbar_mouse_event(event) {\n",
+ " return fig.toolbar_button_onmouseover(event['data']);\n",
+ " }\n",
+ "\n",
+ " for(var toolbar_ind in mpl.toolbar_items){\n",
+ " var name = mpl.toolbar_items[toolbar_ind][0];\n",
+ " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n",
+ " var image = mpl.toolbar_items[toolbar_ind][2];\n",
+ " var method_name = mpl.toolbar_items[toolbar_ind][3];\n",
+ "\n",
+ " if (!name) { continue; };\n",
+ "\n",
+ " var button = $('<button class=\"btn btn-default\" href=\"#\" title=\"' + name + '\"><i class=\"fa ' + image + ' fa-lg\"></i></button>');\n",
+ " button.click(method_name, toolbar_event);\n",
+ " button.mouseover(tooltip, toolbar_mouse_event);\n",
+ " nav_element.append(button);\n",
+ " }\n",
+ "\n",
+ " // Add the status bar.\n",
+ " var status_bar = $('<span class=\"mpl-message\" style=\"text-align:right; float: right;\"/>');\n",
+ " nav_element.append(status_bar);\n",
+ " this.message = status_bar[0];\n",
+ "\n",
+ " // Add the close button to the window.\n",
+ " var buttongrp = $('<div class=\"btn-group inline pull-right\"></div>');\n",
+ " var button = $('<button class=\"btn btn-mini btn-primary\" href=\"#\" title=\"Stop Interaction\"><i class=\"fa fa-power-off icon-remove icon-large\"></i></button>');\n",
+ " button.click(function (evt) { fig.handle_close(fig, {}); } );\n",
+ " button.mouseover('Stop Interaction', toolbar_mouse_event);\n",
+ " buttongrp.append(button);\n",
+ " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n",
+ " titlebar.prepend(buttongrp);\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._root_extra_style = function(el){\n",
+ " var fig = this\n",
+ " el.on(\"remove\", function(){\n",
+ "\tfig.close_ws(fig, {});\n",
+ " });\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._canvas_extra_style = function(el){\n",
+ " // this is important to make the div 'focusable\n",
+ " el.attr('tabindex', 0)\n",
+ " // reach out to IPython and tell the keyboard manager to turn it's self\n",
+ " // off when our div gets focus\n",
+ "\n",
+ " // location in version 3\n",
+ " if (IPython.notebook.keyboard_manager) {\n",
+ " IPython.notebook.keyboard_manager.register_events(el);\n",
+ " }\n",
+ " else {\n",
+ " // location in version 2\n",
+ " IPython.keyboard_manager.register_events(el);\n",
+ " }\n",
+ "\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._key_event_extra = function(event, name) {\n",
+ " var manager = IPython.notebook.keyboard_manager;\n",
+ " if (!manager)\n",
+ " manager = IPython.keyboard_manager;\n",
+ "\n",
+ " // Check for shift+enter\n",
+ " if (event.shiftKey && event.which == 13) {\n",
+ " this.canvas_div.blur();\n",
+ " // select the cell after this one\n",
+ " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n",
+ " IPython.notebook.select(index + 1);\n",
+ " }\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_save = function(fig, msg) {\n",
+ " fig.ondownload(fig, null);\n",
+ "}\n",
+ "\n",
+ "\n",
+ "mpl.find_output_cell = function(html_output) {\n",
+ " // Return the cell and output element which can be found *uniquely* in the notebook.\n",
+ " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n",
+ " // IPython event is triggered only after the cells have been serialised, which for\n",
+ " // our purposes (turning an active figure into a static one), is too late.\n",
+ " var cells = IPython.notebook.get_cells();\n",
+ " var ncells = cells.length;\n",
+ " for (var i=0; i<ncells; i++) {\n",
+ " var cell = cells[i];\n",
+ " if (cell.cell_type === 'code'){\n",
+ " for (var j=0; j<cell.output_area.outputs.length; j++) {\n",
+ " var data = cell.output_area.outputs[j];\n",
+ " if (data.data) {\n",
+ " // IPython >= 3 moved mimebundle to data attribute of output\n",
+ " data = data.data;\n",
+ " }\n",
+ " if (data['text/html'] == html_output) {\n",
+ " return [cell, data, j];\n",
+ " }\n",
+ " }\n",
+ " }\n",
+ " }\n",
+ "}\n",
+ "\n",
+ "// Register the function which deals with the matplotlib target/channel.\n",
+ "// The kernel may be null if the page has been refreshed.\n",
+ "if (IPython.notebook.kernel != null) {\n",
+ " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n",
+ "}\n"
+ ],
+ "text/plain": [
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+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ },
+ {
+ "data": {
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\" width=\"640\">"
+ ],
+ "text/plain": [
+ "<IPython.core.display.HTML object>"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ }
+ ],
+ "source": [
+ "%matplotlib notebook\n",
+ "from pylab import *\n",
+ "\n",
+ "x=[[1,2,3,4],[5,6,7,8]]\n",
+ "plot(x[0],x[1])\n",
+ "show()"
+ ]
+ }
+ ],
+ "metadata": {
+ "kernelspec": {
+ "display_name": "Python 3",
+ "language": "python",
+ "name": "python3"
+ },
+ "language_info": {
+ "codemirror_mode": {
+ "name": "ipython",
+ "version": 3
+ },
+ "file_extension": ".py",
+ "mimetype": "text/x-python",
+ "name": "python",
+ "nbconvert_exporter": "python",
+ "pygments_lexer": "ipython3",
+ "version": "3.4.3"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/numpy_example.ipynb b/numpy_example.ipynb
new file mode 100644
index 0000000000000000000000000000000000000000..ac0d8c3a350947dd68adafe04bb1e6926cd7d3f6
--- /dev/null
+++ b/numpy_example.ipynb
@@ -0,0 +1,196 @@
+{
+ "cells": [
+ {
+ "cell_type": "code",
+ "execution_count": 3,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "data": {
+ "text/plain": [
+ "array([[ 1.5, 2. , 3. ],\n",
+ " [ 4. , 5. , 6. ]])"
+ ]
+ },
+ "execution_count": 3,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "import numpy as np\n",
+ "b = np.array ([(1.5 ,2 ,3) , (4 ,5 ,6)])\n",
+ "b"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 4,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "data": {
+ "text/plain": [
+ "(2, 3)"
+ ]
+ },
+ "execution_count": 4,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "b.shape"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 5,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "data": {
+ "text/plain": [
+ "array([[ 0., 0., 0.],\n",
+ " [ 0., 0., 0.]])"
+ ]
+ },
+ "execution_count": 5,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "b - b"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 6,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "data": {
+ "text/plain": [
+ "array([[ 9.75, 14. , 24. ],\n",
+ " [ 36. , 50. , 66. ]])"
+ ]
+ },
+ "execution_count": 6,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "b*(b+5)"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 7,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "data": {
+ "text/plain": [
+ "array([[ 0.99749499, 0.90929743, 0.14112001],\n",
+ " [-0.7568025 , -0.95892427, -0.2794155 ]])"
+ ]
+ },
+ "execution_count": 7,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "np.sin(b)"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 9,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "data": {
+ "text/plain": [
+ "array([[ 1.5, 2. ],\n",
+ " [ 4. , 5. ]])"
+ ]
+ },
+ "execution_count": 9,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ ">>> b[:2 ,:2]"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 11,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "data": {
+ "text/plain": [
+ "array([[-10., 4.],\n",
+ " [ 8., -3.]])"
+ ]
+ },
+ "execution_count": 11,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "np.linalg.inv(b[:2, :2])"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "metadata": {
+ "collapsed": true
+ },
+ "outputs": [],
+ "source": []
+ }
+ ],
+ "metadata": {
+ "kernelspec": {
+ "display_name": "Python 3",
+ "language": "python",
+ "name": "python3"
+ },
+ "language_info": {
+ "codemirror_mode": {
+ "name": "ipython",
+ "version": 3
+ },
+ "file_extension": ".py",
+ "mimetype": "text/x-python",
+ "name": "python",
+ "nbconvert_exporter": "python",
+ "pygments_lexer": "ipython3",
+ "version": "3.4.3"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/scipy_example.ipynb b/scipy_example.ipynb
new file mode 100644
index 0000000000000000000000000000000000000000..8f33f41b528d1ed22c79948b4e58efb90e97dbb1
--- /dev/null
+++ b/scipy_example.ipynb
@@ -0,0 +1,853 @@
+{
+ "cells": [
+ {
+ "cell_type": "code",
+ "execution_count": 1,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "data": {
+ "application/javascript": [
+ "/* Put everything inside the global mpl namespace */\n",
+ "window.mpl = {};\n",
+ "\n",
+ "\n",
+ "mpl.get_websocket_type = function() {\n",
+ " if (typeof(WebSocket) !== 'undefined') {\n",
+ " return WebSocket;\n",
+ " } else if (typeof(MozWebSocket) !== 'undefined') {\n",
+ " return MozWebSocket;\n",
+ " } else {\n",
+ " alert('Your browser does not have WebSocket support.' +\n",
+ " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n",
+ " 'Firefox 4 and 5 are also supported but you ' +\n",
+ " 'have to enable WebSockets in about:config.');\n",
+ " };\n",
+ "}\n",
+ "\n",
+ "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n",
+ " this.id = figure_id;\n",
+ "\n",
+ " this.ws = websocket;\n",
+ "\n",
+ " this.supports_binary = (this.ws.binaryType != undefined);\n",
+ "\n",
+ " if (!this.supports_binary) {\n",
+ " var warnings = document.getElementById(\"mpl-warnings\");\n",
+ " if (warnings) {\n",
+ " warnings.style.display = 'block';\n",
+ " warnings.textContent = (\n",
+ " \"This browser does not support binary websocket messages. \" +\n",
+ " \"Performance may be slow.\");\n",
+ " }\n",
+ " }\n",
+ "\n",
+ " this.imageObj = new Image();\n",
+ "\n",
+ " this.context = undefined;\n",
+ " this.message = undefined;\n",
+ " this.canvas = undefined;\n",
+ " this.rubberband_canvas = undefined;\n",
+ " this.rubberband_context = undefined;\n",
+ " this.format_dropdown = undefined;\n",
+ "\n",
+ " this.image_mode = 'full';\n",
+ "\n",
+ " this.root = $('<div/>');\n",
+ " this._root_extra_style(this.root)\n",
+ " this.root.attr('style', 'display: inline-block');\n",
+ "\n",
+ " $(parent_element).append(this.root);\n",
+ "\n",
+ " this._init_header(this);\n",
+ " this._init_canvas(this);\n",
+ " this._init_toolbar(this);\n",
+ "\n",
+ " var fig = this;\n",
+ "\n",
+ " this.waiting = false;\n",
+ "\n",
+ " this.ws.onopen = function () {\n",
+ " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n",
+ " fig.send_message(\"send_image_mode\", {});\n",
+ " if (mpl.ratio != 1) {\n",
+ " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n",
+ " }\n",
+ " fig.send_message(\"refresh\", {});\n",
+ " }\n",
+ "\n",
+ " this.imageObj.onload = function() {\n",
+ " if (fig.image_mode == 'full') {\n",
+ " // Full images could contain transparency (where diff images\n",
+ " // almost always do), so we need to clear the canvas so that\n",
+ " // there is no ghosting.\n",
+ " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n",
+ " }\n",
+ " fig.context.drawImage(fig.imageObj, 0, 0);\n",
+ " };\n",
+ "\n",
+ " this.imageObj.onunload = function() {\n",
+ " this.ws.close();\n",
+ " }\n",
+ "\n",
+ " this.ws.onmessage = this._make_on_message_function(this);\n",
+ "\n",
+ " this.ondownload = ondownload;\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._init_header = function() {\n",
+ " var titlebar = $(\n",
+ " '<div class=\"ui-dialog-titlebar ui-widget-header ui-corner-all ' +\n",
+ " 'ui-helper-clearfix\"/>');\n",
+ " var titletext = $(\n",
+ " '<div class=\"ui-dialog-title\" style=\"width: 100%; ' +\n",
+ " 'text-align: center; padding: 3px;\"/>');\n",
+ " titlebar.append(titletext)\n",
+ " this.root.append(titlebar);\n",
+ " this.header = titletext[0];\n",
+ "}\n",
+ "\n",
+ "\n",
+ "\n",
+ "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n",
+ "\n",
+ "}\n",
+ "\n",
+ "\n",
+ "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n",
+ "\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._init_canvas = function() {\n",
+ " var fig = this;\n",
+ "\n",
+ " var canvas_div = $('<div/>');\n",
+ "\n",
+ " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n",
+ "\n",
+ " function canvas_keyboard_event(event) {\n",
+ " return fig.key_event(event, event['data']);\n",
+ " }\n",
+ "\n",
+ " canvas_div.keydown('key_press', canvas_keyboard_event);\n",
+ " canvas_div.keyup('key_release', canvas_keyboard_event);\n",
+ " this.canvas_div = canvas_div\n",
+ " this._canvas_extra_style(canvas_div)\n",
+ " this.root.append(canvas_div);\n",
+ "\n",
+ " var canvas = $('<canvas/>');\n",
+ " canvas.addClass('mpl-canvas');\n",
+ " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n",
+ "\n",
+ " this.canvas = canvas[0];\n",
+ " this.context = canvas[0].getContext(\"2d\");\n",
+ "\n",
+ " var backingStore = this.context.backingStorePixelRatio ||\n",
+ "\tthis.context.webkitBackingStorePixelRatio ||\n",
+ "\tthis.context.mozBackingStorePixelRatio ||\n",
+ "\tthis.context.msBackingStorePixelRatio ||\n",
+ "\tthis.context.oBackingStorePixelRatio ||\n",
+ "\tthis.context.backingStorePixelRatio || 1;\n",
+ "\n",
+ " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n",
+ "\n",
+ " var rubberband = $('<canvas/>');\n",
+ " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n",
+ "\n",
+ " var pass_mouse_events = true;\n",
+ "\n",
+ " canvas_div.resizable({\n",
+ " start: function(event, ui) {\n",
+ " pass_mouse_events = false;\n",
+ " },\n",
+ " resize: function(event, ui) {\n",
+ " fig.request_resize(ui.size.width, ui.size.height);\n",
+ " },\n",
+ " stop: function(event, ui) {\n",
+ " pass_mouse_events = true;\n",
+ " fig.request_resize(ui.size.width, ui.size.height);\n",
+ " },\n",
+ " });\n",
+ "\n",
+ " function mouse_event_fn(event) {\n",
+ " if (pass_mouse_events)\n",
+ " return fig.mouse_event(event, event['data']);\n",
+ " }\n",
+ "\n",
+ " rubberband.mousedown('button_press', mouse_event_fn);\n",
+ " rubberband.mouseup('button_release', mouse_event_fn);\n",
+ " // Throttle sequential mouse events to 1 every 20ms.\n",
+ " rubberband.mousemove('motion_notify', mouse_event_fn);\n",
+ "\n",
+ " rubberband.mouseenter('figure_enter', mouse_event_fn);\n",
+ " rubberband.mouseleave('figure_leave', mouse_event_fn);\n",
+ "\n",
+ " canvas_div.on(\"wheel\", function (event) {\n",
+ " event = event.originalEvent;\n",
+ " event['data'] = 'scroll'\n",
+ " if (event.deltaY < 0) {\n",
+ " event.step = 1;\n",
+ " } else {\n",
+ " event.step = -1;\n",
+ " }\n",
+ " mouse_event_fn(event);\n",
+ " });\n",
+ "\n",
+ " canvas_div.append(canvas);\n",
+ " canvas_div.append(rubberband);\n",
+ "\n",
+ " this.rubberband = rubberband;\n",
+ " this.rubberband_canvas = rubberband[0];\n",
+ " this.rubberband_context = rubberband[0].getContext(\"2d\");\n",
+ " this.rubberband_context.strokeStyle = \"#000000\";\n",
+ "\n",
+ " this._resize_canvas = function(width, height) {\n",
+ " // Keep the size of the canvas, canvas container, and rubber band\n",
+ " // canvas in synch.\n",
+ " canvas_div.css('width', width)\n",
+ " canvas_div.css('height', height)\n",
+ "\n",
+ " canvas.attr('width', width * mpl.ratio);\n",
+ " canvas.attr('height', height * mpl.ratio);\n",
+ " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n",
+ "\n",
+ " rubberband.attr('width', width);\n",
+ " rubberband.attr('height', height);\n",
+ " }\n",
+ "\n",
+ " // Set the figure to an initial 600x600px, this will subsequently be updated\n",
+ " // upon first draw.\n",
+ " this._resize_canvas(600, 600);\n",
+ "\n",
+ " // Disable right mouse context menu.\n",
+ " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n",
+ " return false;\n",
+ " });\n",
+ "\n",
+ " function set_focus () {\n",
+ " canvas.focus();\n",
+ " canvas_div.focus();\n",
+ " }\n",
+ "\n",
+ " window.setTimeout(set_focus, 100);\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._init_toolbar = function() {\n",
+ " var fig = this;\n",
+ "\n",
+ " var nav_element = $('<div/>')\n",
+ " nav_element.attr('style', 'width: 100%');\n",
+ " this.root.append(nav_element);\n",
+ "\n",
+ " // Define a callback function for later on.\n",
+ " function toolbar_event(event) {\n",
+ " return fig.toolbar_button_onclick(event['data']);\n",
+ " }\n",
+ " function toolbar_mouse_event(event) {\n",
+ " return fig.toolbar_button_onmouseover(event['data']);\n",
+ " }\n",
+ "\n",
+ " for(var toolbar_ind in mpl.toolbar_items) {\n",
+ " var name = mpl.toolbar_items[toolbar_ind][0];\n",
+ " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n",
+ " var image = mpl.toolbar_items[toolbar_ind][2];\n",
+ " var method_name = mpl.toolbar_items[toolbar_ind][3];\n",
+ "\n",
+ " if (!name) {\n",
+ " // put a spacer in here.\n",
+ " continue;\n",
+ " }\n",
+ " var button = $('<button/>');\n",
+ " button.addClass('ui-button ui-widget ui-state-default ui-corner-all ' +\n",
+ " 'ui-button-icon-only');\n",
+ " button.attr('role', 'button');\n",
+ " button.attr('aria-disabled', 'false');\n",
+ " button.click(method_name, toolbar_event);\n",
+ " button.mouseover(tooltip, toolbar_mouse_event);\n",
+ "\n",
+ " var icon_img = $('<span/>');\n",
+ " icon_img.addClass('ui-button-icon-primary ui-icon');\n",
+ " icon_img.addClass(image);\n",
+ " icon_img.addClass('ui-corner-all');\n",
+ "\n",
+ " var tooltip_span = $('<span/>');\n",
+ " tooltip_span.addClass('ui-button-text');\n",
+ " tooltip_span.html(tooltip);\n",
+ "\n",
+ " button.append(icon_img);\n",
+ " button.append(tooltip_span);\n",
+ "\n",
+ " nav_element.append(button);\n",
+ " }\n",
+ "\n",
+ " var fmt_picker_span = $('<span/>');\n",
+ "\n",
+ " var fmt_picker = $('<select/>');\n",
+ " fmt_picker.addClass('mpl-toolbar-option ui-widget ui-widget-content');\n",
+ " fmt_picker_span.append(fmt_picker);\n",
+ " nav_element.append(fmt_picker_span);\n",
+ " this.format_dropdown = fmt_picker[0];\n",
+ "\n",
+ " for (var ind in mpl.extensions) {\n",
+ " var fmt = mpl.extensions[ind];\n",
+ " var option = $(\n",
+ " '<option/>', {selected: fmt === mpl.default_extension}).html(fmt);\n",
+ " fmt_picker.append(option)\n",
+ " }\n",
+ "\n",
+ " // Add hover states to the ui-buttons\n",
+ " $( \".ui-button\" ).hover(\n",
+ " function() { $(this).addClass(\"ui-state-hover\");},\n",
+ " function() { $(this).removeClass(\"ui-state-hover\");}\n",
+ " );\n",
+ "\n",
+ " var status_bar = $('<span class=\"mpl-message\"/>');\n",
+ " nav_element.append(status_bar);\n",
+ " this.message = status_bar[0];\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.request_resize = function(x_pixels, y_pixels) {\n",
+ " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n",
+ " // which will in turn request a refresh of the image.\n",
+ " this.send_message('resize', {'width': x_pixels, 'height': y_pixels});\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.send_message = function(type, properties) {\n",
+ " properties['type'] = type;\n",
+ " properties['figure_id'] = this.id;\n",
+ " this.ws.send(JSON.stringify(properties));\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.send_draw_message = function() {\n",
+ " if (!this.waiting) {\n",
+ " this.waiting = true;\n",
+ " this.ws.send(JSON.stringify({type: \"draw\", figure_id: this.id}));\n",
+ " }\n",
+ "}\n",
+ "\n",
+ "\n",
+ "mpl.figure.prototype.handle_save = function(fig, msg) {\n",
+ " var format_dropdown = fig.format_dropdown;\n",
+ " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n",
+ " fig.ondownload(fig, format);\n",
+ "}\n",
+ "\n",
+ "\n",
+ "mpl.figure.prototype.handle_resize = function(fig, msg) {\n",
+ " var size = msg['size'];\n",
+ " if (size[0] != fig.canvas.width || size[1] != fig.canvas.height) {\n",
+ " fig._resize_canvas(size[0], size[1]);\n",
+ " fig.send_message(\"refresh\", {});\n",
+ " };\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_rubberband = function(fig, msg) {\n",
+ " var x0 = msg['x0'] / mpl.ratio;\n",
+ " var y0 = (fig.canvas.height - msg['y0']) / mpl.ratio;\n",
+ " var x1 = msg['x1'] / mpl.ratio;\n",
+ " var y1 = (fig.canvas.height - msg['y1']) / mpl.ratio;\n",
+ " x0 = Math.floor(x0) + 0.5;\n",
+ " y0 = Math.floor(y0) + 0.5;\n",
+ " x1 = Math.floor(x1) + 0.5;\n",
+ " y1 = Math.floor(y1) + 0.5;\n",
+ " var min_x = Math.min(x0, x1);\n",
+ " var min_y = Math.min(y0, y1);\n",
+ " var width = Math.abs(x1 - x0);\n",
+ " var height = Math.abs(y1 - y0);\n",
+ "\n",
+ " fig.rubberband_context.clearRect(\n",
+ " 0, 0, fig.canvas.width, fig.canvas.height);\n",
+ "\n",
+ " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_figure_label = function(fig, msg) {\n",
+ " // Updates the figure title.\n",
+ " fig.header.textContent = msg['label'];\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_cursor = function(fig, msg) {\n",
+ " var cursor = msg['cursor'];\n",
+ " switch(cursor)\n",
+ " {\n",
+ " case 0:\n",
+ " cursor = 'pointer';\n",
+ " break;\n",
+ " case 1:\n",
+ " cursor = 'default';\n",
+ " break;\n",
+ " case 2:\n",
+ " cursor = 'crosshair';\n",
+ " break;\n",
+ " case 3:\n",
+ " cursor = 'move';\n",
+ " break;\n",
+ " }\n",
+ " fig.rubberband_canvas.style.cursor = cursor;\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_message = function(fig, msg) {\n",
+ " fig.message.textContent = msg['message'];\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_draw = function(fig, msg) {\n",
+ " // Request the server to send over a new figure.\n",
+ " fig.send_draw_message();\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_image_mode = function(fig, msg) {\n",
+ " fig.image_mode = msg['mode'];\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.updated_canvas_event = function() {\n",
+ " // Called whenever the canvas gets updated.\n",
+ " this.send_message(\"ack\", {});\n",
+ "}\n",
+ "\n",
+ "// A function to construct a web socket function for onmessage handling.\n",
+ "// Called in the figure constructor.\n",
+ "mpl.figure.prototype._make_on_message_function = function(fig) {\n",
+ " return function socket_on_message(evt) {\n",
+ " if (evt.data instanceof Blob) {\n",
+ " /* FIXME: We get \"Resource interpreted as Image but\n",
+ " * transferred with MIME type text/plain:\" errors on\n",
+ " * Chrome. But how to set the MIME type? It doesn't seem\n",
+ " * to be part of the websocket stream */\n",
+ " evt.data.type = \"image/png\";\n",
+ "\n",
+ " /* Free the memory for the previous frames */\n",
+ " if (fig.imageObj.src) {\n",
+ " (window.URL || window.webkitURL).revokeObjectURL(\n",
+ " fig.imageObj.src);\n",
+ " }\n",
+ "\n",
+ " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n",
+ " evt.data);\n",
+ " fig.updated_canvas_event();\n",
+ " fig.waiting = false;\n",
+ " return;\n",
+ " }\n",
+ " else if (typeof evt.data === 'string' && evt.data.slice(0, 21) == \"data:image/png;base64\") {\n",
+ " fig.imageObj.src = evt.data;\n",
+ " fig.updated_canvas_event();\n",
+ " fig.waiting = false;\n",
+ " return;\n",
+ " }\n",
+ "\n",
+ " var msg = JSON.parse(evt.data);\n",
+ " var msg_type = msg['type'];\n",
+ "\n",
+ " // Call the \"handle_{type}\" callback, which takes\n",
+ " // the figure and JSON message as its only arguments.\n",
+ " try {\n",
+ " var callback = fig[\"handle_\" + msg_type];\n",
+ " } catch (e) {\n",
+ " console.log(\"No handler for the '\" + msg_type + \"' message type: \", msg);\n",
+ " return;\n",
+ " }\n",
+ "\n",
+ " if (callback) {\n",
+ " try {\n",
+ " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n",
+ " callback(fig, msg);\n",
+ " } catch (e) {\n",
+ " console.log(\"Exception inside the 'handler_\" + msg_type + \"' callback:\", e, e.stack, msg);\n",
+ " }\n",
+ " }\n",
+ " };\n",
+ "}\n",
+ "\n",
+ "// from http://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n",
+ "mpl.findpos = function(e) {\n",
+ " //this section is from http://www.quirksmode.org/js/events_properties.html\n",
+ " var targ;\n",
+ " if (!e)\n",
+ " e = window.event;\n",
+ " if (e.target)\n",
+ " targ = e.target;\n",
+ " else if (e.srcElement)\n",
+ " targ = e.srcElement;\n",
+ " if (targ.nodeType == 3) // defeat Safari bug\n",
+ " targ = targ.parentNode;\n",
+ "\n",
+ " // jQuery normalizes the pageX and pageY\n",
+ " // pageX,Y are the mouse positions relative to the document\n",
+ " // offset() returns the position of the element relative to the document\n",
+ " var x = e.pageX - $(targ).offset().left;\n",
+ " var y = e.pageY - $(targ).offset().top;\n",
+ "\n",
+ " return {\"x\": x, \"y\": y};\n",
+ "};\n",
+ "\n",
+ "/*\n",
+ " * return a copy of an object with only non-object keys\n",
+ " * we need this to avoid circular references\n",
+ " * http://stackoverflow.com/a/24161582/3208463\n",
+ " */\n",
+ "function simpleKeys (original) {\n",
+ " return Object.keys(original).reduce(function (obj, key) {\n",
+ " if (typeof original[key] !== 'object')\n",
+ " obj[key] = original[key]\n",
+ " return obj;\n",
+ " }, {});\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.mouse_event = function(event, name) {\n",
+ " var canvas_pos = mpl.findpos(event)\n",
+ "\n",
+ " if (name === 'button_press')\n",
+ " {\n",
+ " this.canvas.focus();\n",
+ " this.canvas_div.focus();\n",
+ " }\n",
+ "\n",
+ " var x = canvas_pos.x * mpl.ratio;\n",
+ " var y = canvas_pos.y * mpl.ratio;\n",
+ "\n",
+ " this.send_message(name, {x: x, y: y, button: event.button,\n",
+ " step: event.step,\n",
+ " guiEvent: simpleKeys(event)});\n",
+ "\n",
+ " /* This prevents the web browser from automatically changing to\n",
+ " * the text insertion cursor when the button is pressed. We want\n",
+ " * to control all of the cursor setting manually through the\n",
+ " * 'cursor' event from matplotlib */\n",
+ " event.preventDefault();\n",
+ " return false;\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._key_event_extra = function(event, name) {\n",
+ " // Handle any extra behaviour associated with a key event\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.key_event = function(event, name) {\n",
+ "\n",
+ " // Prevent repeat events\n",
+ " if (name == 'key_press')\n",
+ " {\n",
+ " if (event.which === this._key)\n",
+ " return;\n",
+ " else\n",
+ " this._key = event.which;\n",
+ " }\n",
+ " if (name == 'key_release')\n",
+ " this._key = null;\n",
+ "\n",
+ " var value = '';\n",
+ " if (event.ctrlKey && event.which != 17)\n",
+ " value += \"ctrl+\";\n",
+ " if (event.altKey && event.which != 18)\n",
+ " value += \"alt+\";\n",
+ " if (event.shiftKey && event.which != 16)\n",
+ " value += \"shift+\";\n",
+ "\n",
+ " value += 'k';\n",
+ " value += event.which.toString();\n",
+ "\n",
+ " this._key_event_extra(event, name);\n",
+ "\n",
+ " this.send_message(name, {key: value,\n",
+ " guiEvent: simpleKeys(event)});\n",
+ " return false;\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.toolbar_button_onclick = function(name) {\n",
+ " if (name == 'download') {\n",
+ " this.handle_save(this, null);\n",
+ " } else {\n",
+ " this.send_message(\"toolbar_button\", {name: name});\n",
+ " }\n",
+ "};\n",
+ "\n",
+ "mpl.figure.prototype.toolbar_button_onmouseover = function(tooltip) {\n",
+ " this.message.textContent = tooltip;\n",
+ "};\n",
+ "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Pan axes with left mouse, zoom with right\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n",
+ "\n",
+ "mpl.extensions = [\"eps\", \"jpeg\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n",
+ "\n",
+ "mpl.default_extension = \"png\";var comm_websocket_adapter = function(comm) {\n",
+ " // Create a \"websocket\"-like object which calls the given IPython comm\n",
+ " // object with the appropriate methods. Currently this is a non binary\n",
+ " // socket, so there is still some room for performance tuning.\n",
+ " var ws = {};\n",
+ "\n",
+ " ws.close = function() {\n",
+ " comm.close()\n",
+ " };\n",
+ " ws.send = function(m) {\n",
+ " //console.log('sending', m);\n",
+ " comm.send(m);\n",
+ " };\n",
+ " // Register the callback with on_msg.\n",
+ " comm.on_msg(function(msg) {\n",
+ " //console.log('receiving', msg['content']['data'], msg);\n",
+ " // Pass the mpl event to the overriden (by mpl) onmessage function.\n",
+ " ws.onmessage(msg['content']['data'])\n",
+ " });\n",
+ " return ws;\n",
+ "}\n",
+ "\n",
+ "mpl.mpl_figure_comm = function(comm, msg) {\n",
+ " // This is the function which gets called when the mpl process\n",
+ " // starts-up an IPython Comm through the \"matplotlib\" channel.\n",
+ "\n",
+ " var id = msg.content.data.id;\n",
+ " // Get hold of the div created by the display call when the Comm\n",
+ " // socket was opened in Python.\n",
+ " var element = $(\"#\" + id);\n",
+ " var ws_proxy = comm_websocket_adapter(comm)\n",
+ "\n",
+ " function ondownload(figure, format) {\n",
+ " window.open(figure.imageObj.src);\n",
+ " }\n",
+ "\n",
+ " var fig = new mpl.figure(id, ws_proxy,\n",
+ " ondownload,\n",
+ " element.get(0));\n",
+ "\n",
+ " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n",
+ " // web socket which is closed, not our websocket->open comm proxy.\n",
+ " ws_proxy.onopen();\n",
+ "\n",
+ " fig.parent_element = element.get(0);\n",
+ " fig.cell_info = mpl.find_output_cell(\"<div id='\" + id + \"'></div>\");\n",
+ " if (!fig.cell_info) {\n",
+ " console.error(\"Failed to find cell for figure\", id, fig);\n",
+ " return;\n",
+ " }\n",
+ "\n",
+ " var output_index = fig.cell_info[2]\n",
+ " var cell = fig.cell_info[0];\n",
+ "\n",
+ "};\n",
+ "\n",
+ "mpl.figure.prototype.handle_close = function(fig, msg) {\n",
+ " var width = fig.canvas.width/mpl.ratio\n",
+ " fig.root.unbind('remove')\n",
+ "\n",
+ " // Update the output cell to use the data from the current canvas.\n",
+ " fig.push_to_output();\n",
+ " var dataURL = fig.canvas.toDataURL();\n",
+ " // Re-enable the keyboard manager in IPython - without this line, in FF,\n",
+ " // the notebook keyboard shortcuts fail.\n",
+ " IPython.keyboard_manager.enable()\n",
+ " $(fig.parent_element).html('<img src=\"' + dataURL + '\" width=\"' + width + '\">');\n",
+ " fig.close_ws(fig, msg);\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.close_ws = function(fig, msg){\n",
+ " fig.send_message('closing', msg);\n",
+ " // fig.ws.close()\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.push_to_output = function(remove_interactive) {\n",
+ " // Turn the data on the canvas into data in the output cell.\n",
+ " var width = this.canvas.width/mpl.ratio\n",
+ " var dataURL = this.canvas.toDataURL();\n",
+ " this.cell_info[1]['text/html'] = '<img src=\"' + dataURL + '\" width=\"' + width + '\">';\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.updated_canvas_event = function() {\n",
+ " // Tell IPython that the notebook contents must change.\n",
+ " IPython.notebook.set_dirty(true);\n",
+ " this.send_message(\"ack\", {});\n",
+ " var fig = this;\n",
+ " // Wait a second, then push the new image to the DOM so\n",
+ " // that it is saved nicely (might be nice to debounce this).\n",
+ " setTimeout(function () { fig.push_to_output() }, 1000);\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._init_toolbar = function() {\n",
+ " var fig = this;\n",
+ "\n",
+ " var nav_element = $('<div/>')\n",
+ " nav_element.attr('style', 'width: 100%');\n",
+ " this.root.append(nav_element);\n",
+ "\n",
+ " // Define a callback function for later on.\n",
+ " function toolbar_event(event) {\n",
+ " return fig.toolbar_button_onclick(event['data']);\n",
+ " }\n",
+ " function toolbar_mouse_event(event) {\n",
+ " return fig.toolbar_button_onmouseover(event['data']);\n",
+ " }\n",
+ "\n",
+ " for(var toolbar_ind in mpl.toolbar_items){\n",
+ " var name = mpl.toolbar_items[toolbar_ind][0];\n",
+ " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n",
+ " var image = mpl.toolbar_items[toolbar_ind][2];\n",
+ " var method_name = mpl.toolbar_items[toolbar_ind][3];\n",
+ "\n",
+ " if (!name) { continue; };\n",
+ "\n",
+ " var button = $('<button class=\"btn btn-default\" href=\"#\" title=\"' + name + '\"><i class=\"fa ' + image + ' fa-lg\"></i></button>');\n",
+ " button.click(method_name, toolbar_event);\n",
+ " button.mouseover(tooltip, toolbar_mouse_event);\n",
+ " nav_element.append(button);\n",
+ " }\n",
+ "\n",
+ " // Add the status bar.\n",
+ " var status_bar = $('<span class=\"mpl-message\" style=\"text-align:right; float: right;\"/>');\n",
+ " nav_element.append(status_bar);\n",
+ " this.message = status_bar[0];\n",
+ "\n",
+ " // Add the close button to the window.\n",
+ " var buttongrp = $('<div class=\"btn-group inline pull-right\"></div>');\n",
+ " var button = $('<button class=\"btn btn-mini btn-primary\" href=\"#\" title=\"Stop Interaction\"><i class=\"fa fa-power-off icon-remove icon-large\"></i></button>');\n",
+ " button.click(function (evt) { fig.handle_close(fig, {}); } );\n",
+ " button.mouseover('Stop Interaction', toolbar_mouse_event);\n",
+ " buttongrp.append(button);\n",
+ " var titlebar = this.root.find($('.ui-dialog-titlebar'));\n",
+ " titlebar.prepend(buttongrp);\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._root_extra_style = function(el){\n",
+ " var fig = this\n",
+ " el.on(\"remove\", function(){\n",
+ "\tfig.close_ws(fig, {});\n",
+ " });\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._canvas_extra_style = function(el){\n",
+ " // this is important to make the div 'focusable\n",
+ " el.attr('tabindex', 0)\n",
+ " // reach out to IPython and tell the keyboard manager to turn it's self\n",
+ " // off when our div gets focus\n",
+ "\n",
+ " // location in version 3\n",
+ " if (IPython.notebook.keyboard_manager) {\n",
+ " IPython.notebook.keyboard_manager.register_events(el);\n",
+ " }\n",
+ " else {\n",
+ " // location in version 2\n",
+ " IPython.keyboard_manager.register_events(el);\n",
+ " }\n",
+ "\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype._key_event_extra = function(event, name) {\n",
+ " var manager = IPython.notebook.keyboard_manager;\n",
+ " if (!manager)\n",
+ " manager = IPython.keyboard_manager;\n",
+ "\n",
+ " // Check for shift+enter\n",
+ " if (event.shiftKey && event.which == 13) {\n",
+ " this.canvas_div.blur();\n",
+ " // select the cell after this one\n",
+ " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n",
+ " IPython.notebook.select(index + 1);\n",
+ " }\n",
+ "}\n",
+ "\n",
+ "mpl.figure.prototype.handle_save = function(fig, msg) {\n",
+ " fig.ondownload(fig, null);\n",
+ "}\n",
+ "\n",
+ "\n",
+ "mpl.find_output_cell = function(html_output) {\n",
+ " // Return the cell and output element which can be found *uniquely* in the notebook.\n",
+ " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n",
+ " // IPython event is triggered only after the cells have been serialised, which for\n",
+ " // our purposes (turning an active figure into a static one), is too late.\n",
+ " var cells = IPython.notebook.get_cells();\n",
+ " var ncells = cells.length;\n",
+ " for (var i=0; i<ncells; i++) {\n",
+ " var cell = cells[i];\n",
+ " if (cell.cell_type === 'code'){\n",
+ " for (var j=0; j<cell.output_area.outputs.length; j++) {\n",
+ " var data = cell.output_area.outputs[j];\n",
+ " if (data.data) {\n",
+ " // IPython >= 3 moved mimebundle to data attribute of output\n",
+ " data = data.data;\n",
+ " }\n",
+ " if (data['text/html'] == html_output) {\n",
+ " return [cell, data, j];\n",
+ " }\n",
+ " }\n",
+ " }\n",
+ " }\n",
+ "}\n",
+ "\n",
+ "// Register the function which deals with the matplotlib target/channel.\n",
+ "// The kernel may be null if the page has been refreshed.\n",
+ "if (IPython.notebook.kernel != null) {\n",
+ " IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n",
+ "}\n"
+ ],
+ "text/plain": [
+ "<IPython.core.display.Javascript object>"
+ ]
+ },
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+ "output_type": "display_data"
+ },
+ {
+ "data": {
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\" width=\"640\">"
+ ],
+ "text/plain": [
+ "<IPython.core.display.HTML object>"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ },
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "Minimum at: [ 8.01525811]\n"
+ ]
+ }
+ ],
+ "source": [
+ "%matplotlib notebook\n",
+ "from pylab import *\n",
+ "from scipy import special, optimize\n",
+ "\n",
+ "def myfunc(x):\n",
+ " return special.jv(3, x)\n",
+ "\n",
+ "sol = optimize.minimize(myfunc, 6.0)\n",
+ "x = linspace(0, 10, 5000)\n",
+ "plot(x, myfunc(x), '-')\n",
+ "plot(sol.x, sol.fun, 'o')\n",
+ "print(\"Minimum at:\",sol.x)"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "metadata": {
+ "collapsed": true
+ },
+ "outputs": [],
+ "source": []
+ }
+ ],
+ "metadata": {
+ "kernelspec": {
+ "display_name": "Python 3",
+ "language": "python",
+ "name": "python3"
+ },
+ "language_info": {
+ "codemirror_mode": {
+ "name": "ipython",
+ "version": 3
+ },
+ "file_extension": ".py",
+ "mimetype": "text/x-python",
+ "name": "python",
+ "nbconvert_exporter": "python",
+ "pygments_lexer": "ipython3",
+ "version": "3.4.3"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}