vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.11.30 15:23:03
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density 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 F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density 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 H 15Jun2001
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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 F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
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 0.388 0.421 0.545- 6 1.35 10 1.36 5 1.36 2 1.54
2 0.436 0.566 0.433- 11 1.13 4 1.38 1 1.54 3 1.54
3 0.572 0.546 0.346- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.339 0.602 0.315- 2 1.38
5 0.268 0.462 0.611- 1 1.36
6 0.376 0.278 0.457- 1 1.35
7 0.601 0.689 0.262- 3 1.36
8 0.670 0.521 0.461- 3 1.36
9 0.571 0.418 0.237- 3 1.35
10 0.475 0.397 0.672- 1 1.36
11 0.446 0.679 0.518- 2 1.13
12 0.470 0.847 0.579-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.388353260 0.421424910 0.544792830
0.435872100 0.566244500 0.433247960
0.572113470 0.546107860 0.346134430
0.339032360 0.602332740 0.315209830
0.267738110 0.461573460 0.611353750
0.375532370 0.277679560 0.457313190
0.601092900 0.688743410 0.261607910
0.669976140 0.520802610 0.460735760
0.571309690 0.417588790 0.236518240
0.475426940 0.396850780 0.672400590
0.446025980 0.679009230 0.517952600
0.470081500 0.846996180 0.579032390
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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 = 0.13E+47 mass= -0.229E-26a.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 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 1; 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= F 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; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
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= 1 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
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
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
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-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 8
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38835326 0.42142491 0.54479283
0.43587210 0.56624450 0.43324796
0.57211347 0.54610786 0.34613443
0.33903236 0.60233274 0.31520983
0.26773811 0.46157346 0.61135375
0.37553237 0.27767956 0.45731319
0.60109290 0.68874341 0.26160791
0.66997614 0.52080261 0.46073576
0.57130969 0.41758879 0.23651824
0.47542694 0.39685078 0.67240059
0.44602598 0.67900923 0.51795260
0.47008150 0.84699618 0.57903239
position of ions in cartesian coordinates (Angst):
3.88353260 3.37139928 4.35834264
4.35872100 4.52995600 3.46598368
5.72113470 4.36886288 2.76907544
3.39032360 4.81866192 2.52167864
2.67738110 3.69258768 4.89083000
3.75532370 2.22143648 3.65850552
6.01092900 5.50994728 2.09286328
6.69976140 4.16642088 3.68588608
5.71309690 3.34071032 1.89214592
4.75426940 3.17480624 5.37920472
4.46025980 5.43207384 4.14362080
4.70081500 6.77596944 4.63225912
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 65908. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1273. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 393 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.5967893E+03 (-0.2283291E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6019.46063187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.65132695
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00531998
eigenvalues EBANDS = -417.98737874
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 596.78926755 eV
energy without entropy = 596.79458754 energy(sigma->0) = 596.79104088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5618667E+03 (-0.5419294E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6019.46063187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.65132695
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00209812
eigenvalues EBANDS = -979.86152758
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.92253682 eV
energy without entropy = 34.92043869 energy(sigma->0) = 34.92183744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9556609E+02 (-0.9515142E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6019.46063187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.65132695
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05578524
eigenvalues EBANDS = -1075.36973789
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.64355686 eV
energy without entropy = -60.58777162 energy(sigma->0) = -60.62496178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1699762E+01 (-0.1692088E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6019.46063187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.65132695
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05558263
eigenvalues EBANDS = -1077.06970239
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.34331874 eV
energy without entropy = -62.28773611 energy(sigma->0) = -62.32479120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4296832E-01 (-0.4293620E-01)
number of electron 63.0000299 magnetization
augmentation part 9.5804621 magnetization
Broyden mixing:
rms(total) = 0.13213E+01 rms(broyden)= 0.13153E+01
rms(prec ) = 0.15677E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6019.46063187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.65132695
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05557279
eigenvalues EBANDS = -1077.11268054
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38628706 eV
energy without entropy = -62.33071427 energy(sigma->0) = -62.36776279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2719491E+01 (-0.9944574E+00)
number of electron 63.0000283 magnetization
augmentation part 9.1243247 magnetization
Broyden mixing:
rms(total) = 0.67354E+00 rms(broyden)= 0.67249E+00
rms(prec ) = 0.73323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6069.03794293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.37549174
PAW double counting = 4693.60738417 -4732.68020290
entropy T*S EENTRO = -0.05515376
eigenvalues EBANDS = -1026.90467200
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66679563 eV
energy without entropy = -59.61164186 energy(sigma->0) = -59.64841104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1490506E+00 (-0.9139913E-01)
number of electron 63.0000284 magnetization
augmentation part 9.1235287 magnetization
Broyden mixing:
rms(total) = 0.31527E+00 rms(broyden)= 0.31522E+00
rms(prec ) = 0.34474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
1.0792 2.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6077.08491852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.04470507
PAW double counting = 5155.33967428 -5193.53574189
entropy T*S EENTRO = -0.05503556
eigenvalues EBANDS = -1020.25472849
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51774505 eV
energy without entropy = -59.46270949 energy(sigma->0) = -59.49939986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2119292E-02 (-0.1195399E-01)
number of electron 63.0000285 magnetization
augmentation part 9.1388332 magnetization
Broyden mixing:
rms(total) = 0.60446E-01 rms(broyden)= 0.60412E-01
rms(prec ) = 0.70415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.4347 1.0609 1.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6080.77750631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.47432666
PAW double counting = 5557.07523587 -5594.66603767
entropy T*S EENTRO = -0.05500016
eigenvalues EBANDS = -1017.59918279
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51986434 eV
energy without entropy = -59.46486418 energy(sigma->0) = -59.50153095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2684921E-02 (-0.1958645E-02)
number of electron 63.0000284 magnetization
augmentation part 9.1251419 magnetization
Broyden mixing:
rms(total) = 0.20689E-01 rms(broyden)= 0.20663E-01
rms(prec ) = 0.24161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.4050 1.7822 0.9976 0.9976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6083.08079173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.68529336
PAW double counting = 5649.96379714 -5687.49881870
entropy T*S EENTRO = -0.05498948
eigenvalues EBANDS = -1015.56533990
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52254926 eV
energy without entropy = -59.46755978 energy(sigma->0) = -59.50421943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2451962E-03 (-0.2281621E-03)
number of electron 63.0000284 magnetization
augmentation part 9.1273776 magnetization
Broyden mixing:
rms(total) = 0.71721E-02 rms(broyden)= 0.71675E-02
rms(prec ) = 0.91604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
2.4725 1.7657 1.0347 1.0347 1.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6082.61611668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66578583
PAW double counting = 5654.75985864 -5692.26749597
entropy T*S EENTRO = -0.05499919
eigenvalues EBANDS = -1016.03812715
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52279446 eV
energy without entropy = -59.46779527 energy(sigma->0) = -59.50446140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2544609E-03 (-0.2569762E-04)
number of electron 63.0000284 magnetization
augmentation part 9.1281741 magnetization
Broyden mixing:
rms(total) = 0.23098E-02 rms(broyden)= 0.23084E-02
rms(prec ) = 0.37205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
2.4716 2.1744 1.3908 1.0319 1.0319 1.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6082.51387504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66198438
PAW double counting = 5656.51293702 -5694.02129086
entropy T*S EENTRO = -0.05499942
eigenvalues EBANDS = -1016.13610504
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52304892 eV
energy without entropy = -59.46804950 energy(sigma->0) = -59.50471578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1906403E-03 (-0.4772265E-05)
number of electron 63.0000284 magnetization
augmentation part 9.1281287 magnetization
Broyden mixing:
rms(total) = 0.93766E-03 rms(broyden)= 0.93673E-03
rms(prec ) = 0.19397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
2.5945 2.2770 1.4437 1.4437 0.9582 1.0281 1.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6082.48071973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66244269
PAW double counting = 5655.93124210 -5693.44355704
entropy T*S EENTRO = -0.05500052
eigenvalues EBANDS = -1016.16594710
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52323956 eV
energy without entropy = -59.46823904 energy(sigma->0) = -59.50490605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1418582E-03 (-0.1682875E-05)
number of electron 63.0000284 magnetization
augmentation part 9.1279439 magnetization
Broyden mixing:
rms(total) = 0.55866E-03 rms(broyden)= 0.55800E-03
rms(prec ) = 0.11702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
2.7161 2.3747 1.9513 1.1550 1.0079 1.0079 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6082.46259450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66357380
PAW double counting = 5655.72396359 -5693.23747710
entropy T*S EENTRO = -0.05500105
eigenvalues EBANDS = -1016.18414620
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52338142 eV
energy without entropy = -59.46838036 energy(sigma->0) = -59.50504773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.9382252E-04 (-0.7973240E-06)
number of electron 63.0000284 magnetization
augmentation part 9.1279939 magnetization
Broyden mixing:
rms(total) = 0.28181E-03 rms(broyden)= 0.28168E-03
rms(prec ) = 0.64188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6133
3.0631 2.4536 2.1315 1.3009 1.3009 1.0323 1.0323 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6082.43204029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66272298
PAW double counting = 5655.37030646 -5692.88362569
entropy T*S EENTRO = -0.05500109
eigenvalues EBANDS = -1016.21413766
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52347524 eV
energy without entropy = -59.46847415 energy(sigma->0) = -59.50514154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.5690378E-04 (-0.4878350E-06)
number of electron 63.0000284 magnetization
augmentation part 9.1279952 magnetization
Broyden mixing:
rms(total) = 0.20216E-03 rms(broyden)= 0.20206E-03
rms(prec ) = 0.37556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
3.6694 2.5986 2.3101 1.8271 1.2120 1.2120 1.1679 0.9813 1.0263 1.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6082.40976547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66213585
PAW double counting = 5655.32172070 -5692.83453510
entropy T*S EENTRO = -0.05500116
eigenvalues EBANDS = -1016.23638701
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52353214 eV
energy without entropy = -59.46853098 energy(sigma->0) = -59.50519842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3064948E-04 (-0.2769809E-06)
number of electron 63.0000284 magnetization
augmentation part 9.1279638 magnetization
Broyden mixing:
rms(total) = 0.81205E-04 rms(broyden)= 0.81103E-04
rms(prec ) = 0.16722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7811
4.6198 2.7889 2.4242 2.0098 1.2990 1.1456 1.1456 1.0135 1.0749 1.0355
1.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6082.39591559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66184061
PAW double counting = 5655.41535642 -5692.92775841
entropy T*S EENTRO = -0.05500120
eigenvalues EBANDS = -1016.25038468
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52356279 eV
energy without entropy = -59.46856160 energy(sigma->0) = -59.50522906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8071821E-05 (-0.9967815E-07)
number of electron 63.0000284 magnetization
augmentation part 9.1279638 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.70833061
-Hartree energ DENC = -6082.38991005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66168535
PAW double counting = 5655.45467212 -5692.96703810
entropy T*S EENTRO = -0.05500118
eigenvalues EBANDS = -1016.25627906
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52357086 eV
energy without entropy = -59.46856969 energy(sigma->0) = -59.50523714
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -64.5111 2 -61.6120 3 -64.4879 4 -85.9547 5 -86.2400
6 -86.3147 7 -86.2157 8 -86.3036 9 -86.2843 10 -86.3198
11 -42.8751 12 -41.1775
E-fermi : -5.2723 XC(G=0): -2.7056 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7277 2.00000
2 -32.5806 2.00000
3 -30.6587 2.00000
4 -30.4563 2.00000
5 -30.3945 2.00000
6 -30.3384 2.00000
7 -30.3181 2.00000
8 -19.9232 2.00000
9 -17.3714 2.00000
10 -16.0388 2.00000
11 -14.5578 2.00000
12 -14.5455 2.00000
13 -14.4247 2.00000
14 -14.1043 2.00000
15 -13.7951 2.00000
16 -13.2724 2.00000
17 -12.4366 2.00000
18 -10.8265 2.00000
19 -10.7987 2.00000
20 -10.7080 2.00000
21 -10.6134 2.00000
22 -10.2480 2.00000
23 -10.1775 2.00000
24 -9.9501 2.00000
25 -9.8124 2.00000
26 -9.6447 2.00000
27 -9.4779 2.00000
28 -9.2521 2.00000
29 -9.1323 2.00000
30 -8.6519 2.00000
31 -8.2502 2.00000
32 -5.2914 1.16079
33 -0.0972 -0.00000
34 0.3647 0.00000
35 1.3851 0.00000
36 1.6835 0.00000
37 1.8094 0.00000
38 1.9300 0.00000
39 2.4162 0.00000
40 2.7020 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7277 2.00000
2 -32.5801 2.00000
3 -30.6583 2.00000
4 -30.4552 2.00000
5 -30.3941 2.00000
6 -30.3372 2.00000
7 -30.3178 2.00000
8 -19.9232 2.00000
9 -17.3712 2.00000
10 -16.0383 2.00000
11 -14.5574 2.00000
12 -14.5447 2.00000
13 -14.4244 2.00000
14 -14.1041 2.00000
15 -13.7944 2.00000
16 -13.2721 2.00000
17 -12.4360 2.00000
18 -10.8267 2.00000
19 -10.7986 2.00000
20 -10.7070 2.00000
21 -10.6126 2.00000
22 -10.2480 2.00000
23 -10.1768 2.00000
24 -9.9497 2.00000
25 -9.8118 2.00000
26 -9.6440 2.00000
27 -9.4772 2.00000
28 -9.2511 2.00000
29 -9.1316 2.00000
30 -8.6515 2.00000
31 -8.2492 2.00000
32 -5.2909 1.15726
33 -0.1236 -0.00000
34 0.6010 0.00000
35 0.8698 0.00000
36 1.6733 0.00000
37 1.7995 0.00000
38 2.4285 0.00000
39 2.6598 0.00000
40 2.7535 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.7272 2.00000
2 -32.5801 2.00000
3 -30.6582 2.00000
4 -30.4554 2.00000
5 -30.3941 2.00000
6 -30.3376 2.00000
7 -30.3176 2.00000
8 -19.9233 2.00000
9 -17.3711 2.00000
10 -16.0376 2.00000
11 -14.5577 2.00000
12 -14.5436 2.00000
13 -14.4241 2.00000
14 -14.1044 2.00000
15 -13.7947 2.00000
16 -13.2718 2.00000
17 -12.4384 2.00000
18 -10.8279 2.00000
19 -10.8000 2.00000
20 -10.7068 2.00000
21 -10.6129 2.00000
22 -10.2469 2.00000
23 -10.1766 2.00000
24 -9.9493 2.00000
25 -9.8127 2.00000
26 -9.6437 2.00000
27 -9.4769 2.00000
28 -9.2529 2.00000
29 -9.1310 2.00000
30 -8.6619 2.00000
31 -8.2492 2.00000
32 -5.2539 0.84541
33 -0.0417 -0.00000
34 0.6295 0.00000
35 1.0205 0.00000
36 1.5781 0.00000
37 1.8972 0.00000
38 2.1654 0.00000
39 2.2446 0.00000
40 2.4991 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.7269 2.00000
2 -32.5802 2.00000
3 -30.6583 2.00000
4 -30.4558 2.00000
5 -30.3938 2.00000
6 -30.3379 2.00000
7 -30.3176 2.00000
8 -19.9229 2.00000
9 -17.3719 2.00000
10 -16.0374 2.00000
11 -14.5586 2.00000
12 -14.5457 2.00000
13 -14.4242 2.00000
14 -14.1028 2.00000
15 -13.7952 2.00000
16 -13.2716 2.00000
17 -12.4368 2.00000
18 -10.8294 2.00000
19 -10.7965 2.00000
20 -10.7069 2.00000
21 -10.6097 2.00000
22 -10.2482 2.00000
23 -10.1759 2.00000
24 -9.9503 2.00000
25 -9.8121 2.00000
26 -9.6432 2.00000
27 -9.4775 2.00000
28 -9.2525 2.00000
29 -9.1308 2.00000
30 -8.6516 2.00000
31 -8.2501 2.00000
32 -5.2900 1.14958
33 -0.1567 -0.00000
34 0.8783 0.00000
35 0.9594 0.00000
36 1.5665 0.00000
37 1.9509 0.00000
38 2.0857 0.00000
39 2.3257 0.00000
40 2.4404 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.7278 2.00000
2 -32.5801 2.00000
3 -30.6593 2.00000
4 -30.4555 2.00000
5 -30.3945 2.00000
6 -30.3380 2.00000
7 -30.3182 2.00000
8 -19.9234 2.00000
9 -17.3713 2.00000
10 -16.0380 2.00000
11 -14.5577 2.00000
12 -14.5441 2.00000
13 -14.4244 2.00000
14 -14.1048 2.00000
15 -13.7947 2.00000
16 -13.2722 2.00000
17 -12.4388 2.00000
18 -10.8285 2.00000
19 -10.8006 2.00000
20 -10.7072 2.00000
21 -10.6133 2.00000
22 -10.2473 2.00000
23 -10.1774 2.00000
24 -9.9501 2.00000
25 -9.8134 2.00000
26 -9.6438 2.00000
27 -9.4775 2.00000
28 -9.2531 2.00000
29 -9.1320 2.00000
30 -8.6622 2.00000
31 -8.2491 2.00000
32 -5.2541 0.84708
33 -0.0681 -0.00000
34 0.7905 0.00000
35 1.1819 0.00000
36 1.3318 0.00000
37 1.4440 0.00000
38 2.0500 0.00000
39 2.2782 0.00000
40 2.5312 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.7273 2.00000
2 -32.5808 2.00000
3 -30.6585 2.00000
4 -30.4563 2.00000
5 -30.3944 2.00000
6 -30.3381 2.00000
7 -30.3180 2.00000
8 -19.9230 2.00000
9 -17.3721 2.00000
10 -16.0377 2.00000
11 -14.5588 2.00000
12 -14.5460 2.00000
13 -14.4247 2.00000
14 -14.1031 2.00000
15 -13.7954 2.00000
16 -13.2721 2.00000
17 -12.4368 2.00000
18 -10.8304 2.00000
19 -10.7971 2.00000
20 -10.7070 2.00000
21 -10.6097 2.00000
22 -10.2493 2.00000
23 -10.1765 2.00000
24 -9.9508 2.00000
25 -9.8125 2.00000
26 -9.6439 2.00000
27 -9.4780 2.00000
28 -9.2532 2.00000
29 -9.1315 2.00000
30 -8.6524 2.00000
31 -8.2501 2.00000
32 -5.2902 1.15112
33 -0.1648 -0.00000
34 0.9041 0.00000
35 1.2889 0.00000
36 1.3962 0.00000
37 1.4491 0.00000
38 1.8211 0.00000
39 2.2916 0.00000
40 2.7508 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.7284 2.00000
2 -32.5812 2.00000
3 -30.6601 2.00000
4 -30.4567 2.00000
5 -30.3951 2.00000
6 -30.3394 2.00000
7 -30.3190 2.00000
8 -19.9234 2.00000
9 -17.3725 2.00000
10 -16.0373 2.00000
11 -14.5594 2.00000
12 -14.5451 2.00000
13 -14.4251 2.00000
14 -14.1038 2.00000
15 -13.7960 2.00000
16 -13.2726 2.00000
17 -12.4399 2.00000
18 -10.8327 2.00000
19 -10.7998 2.00000
20 -10.7077 2.00000
21 -10.6113 2.00000
22 -10.2492 2.00000
23 -10.1777 2.00000
24 -9.9522 2.00000
25 -9.8152 2.00000
26 -9.6446 2.00000
27 -9.4783 2.00000
28 -9.2553 2.00000
29 -9.1327 2.00000
30 -8.6638 2.00000
31 -8.2515 2.00000
32 -5.2541 0.84730
33 -0.0827 -0.00000
34 1.0641 0.00000
35 1.2959 0.00000
36 1.3395 0.00000
37 1.6298 0.00000
38 1.8411 0.00000
39 2.1232 0.00000
40 2.5818 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.7276 2.00000
2 -32.5804 2.00000
3 -30.6585 2.00000
4 -30.4557 2.00000
5 -30.3938 2.00000
6 -30.3382 2.00000
7 -30.3181 2.00000
8 -19.9232 2.00000
9 -17.3721 2.00000
10 -16.0368 2.00000
11 -14.5588 2.00000
12 -14.5447 2.00000
13 -14.4243 2.00000
14 -14.1032 2.00000
15 -13.7952 2.00000
16 -13.2717 2.00000
17 -12.4390 2.00000
18 -10.8314 2.00000
19 -10.7991 2.00000
20 -10.7069 2.00000
21 -10.6098 2.00000
22 -10.2489 2.00000
23 -10.1765 2.00000
24 -9.9508 2.00000
25 -9.8135 2.00000
26 -9.6434 2.00000
27 -9.4771 2.00000
28 -9.2540 2.00000
29 -9.1307 2.00000
30 -8.6624 2.00000
31 -8.2495 2.00000
32 -5.2534 0.84146
33 -0.0934 -0.00000
34 1.1401 0.00000
35 1.3798 0.00000
36 1.4736 0.00000
37 1.6472 0.00000
38 1.7990 0.00000
39 1.9636 0.00000
40 2.1539 0.00000
--------------------------------------------------------------------------------------------------------
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
pseudopotential strength for first ion, spin component: 1
10.572 14.067 -0.006 0.005 -0.003 0.019 -0.016 0.008
14.067 18.718 -0.008 0.007 -0.004 0.025 -0.021 0.011
-0.006 -0.008 -4.695 -0.007 0.003 9.203 0.013 -0.007
0.005 0.007 -0.007 -4.697 -0.003 0.013 9.208 0.006
-0.003 -0.004 0.003 -0.003 -4.701 -0.007 0.006 9.215
0.019 0.025 9.203 0.013 -0.007 -20.199 -0.026 0.014
-0.016 -0.021 0.013 9.208 0.006 -0.026 -20.208 -0.012
0.008 0.011 -0.007 0.006 9.215 0.014 -0.012 -20.223
total augmentation occupancy for first ion, spin component: 1
7.617 -3.674 -0.177 0.145 -0.078 -0.050 0.040 -0.022
-3.674 2.010 0.209 -0.173 0.092 0.037 -0.030 0.016
-0.177 0.209 1.481 -0.083 0.047 0.134 0.009 -0.004
0.145 -0.173 -0.083 1.444 -0.038 0.009 0.137 0.004
-0.078 0.092 0.047 -0.038 1.387 -0.004 0.004 0.140
-0.050 0.037 0.134 0.009 -0.004 0.016 0.003 -0.001
0.040 -0.030 0.009 0.137 0.004 0.003 0.017 0.001
-0.022 0.016 -0.004 0.004 0.140 -0.001 0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.83308 23.83308 23.83308
Ewald -93.10774 580.91134 1172.90126 150.41961 -315.66856 -195.86236
Hartree 1385.80198 2097.22119 2599.35096 154.48469 -287.30860 -254.88436
E(xc) -329.76677 -329.66540 -329.59639 -0.06616 0.18189 0.46490
Local -2165.47964 -3551.75431 -4635.29287 -312.59740 611.61979 480.06153
n-local -293.90579 -295.14107 -294.15671 -0.38643 -0.53306 1.00771
augment 123.85306 124.24653 122.76440 1.03493 -0.88341 -3.64797
Kinetic 1340.23754 1342.27789 1331.93186 7.04247 -6.92470 -26.97812
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5342858 -8.0707571 -8.2644180 -0.0682917 0.4833521 0.1613293
in kB -21.3647487 -20.2043502 -20.6891612 -0.1709617 1.2100246 0.4038722
external PRESSURE = -20.7527534 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.495E+02 -.299E+01 -.380E+02 -.467E+02 0.955E+01 0.325E+02 -.280E+01 -.637E+01 0.537E+01 -.203E-03 -.201E-03 -.228E-03
0.178E+02 -.129E+03 -.701E+02 -.127E+02 0.129E+03 0.762E+02 -.531E+01 -.207E+00 -.631E+01 -.569E-03 0.149E-03 -.697E-03
-.491E+02 -.391E+02 0.146E+02 0.411E+02 0.398E+02 -.106E+02 0.789E+01 -.618E+00 -.388E+01 -.680E-03 0.108E-03 -.531E-03
0.407E+03 -.212E+03 0.291E+03 -.445E+03 0.224E+03 -.327E+03 0.377E+02 -.122E+02 0.361E+02 0.106E-02 -.170E-03 -.132E-03
0.522E+03 -.763E+02 -.257E+03 -.571E+03 0.887E+02 0.279E+03 0.496E+02 -.125E+02 -.221E+02 0.291E-03 -.254E-03 -.247E-04
0.167E+03 0.489E+03 0.163E+03 -.173E+03 -.537E+03 -.192E+03 0.568E+01 0.478E+02 0.289E+02 0.383E-03 -.479E-03 -.298E-03
-.223E+03 -.434E+03 0.273E+03 0.236E+03 0.480E+03 -.301E+03 -.125E+02 -.464E+02 0.280E+02 -.113E-02 0.593E-03 -.846E-03
-.514E+03 0.199E+02 -.263E+03 0.555E+03 -.282E+02 0.300E+03 -.411E+02 0.822E+01 -.371E+02 -.641E-03 -.944E-04 0.153E-03
-.151E+03 0.348E+03 0.389E+03 0.151E+03 -.391E+03 -.426E+03 0.281E-01 0.427E+02 0.369E+02 -.145E-02 -.287E-03 -.668E-03
-.231E+03 0.129E+03 -.445E+03 0.266E+03 -.137E+03 0.488E+03 -.353E+02 0.874E+01 -.425E+02 -.129E-04 -.875E-03 0.669E-03
0.307E+01 -.826E+02 -.533E+02 -.258E+01 0.871E+02 0.565E+02 -.366E+00 -.381E+01 -.295E+01 -.603E-04 0.292E-04 -.853E-04
-.149E+01 -.345E+02 -.236E+02 0.150E+01 0.348E+02 0.237E+02 -.773E-01 -.447E+00 -.146E+00 -.254E-04 0.623E-04 -.138E-04
-----------------------------------------------------------------------------------------------
-.347E+01 -.250E+02 -.203E+02 0.289E-12 -.142E-12 0.142E-13 0.348E+01 0.250E+02 0.203E+02 -.304E-02 -.142E-02 -.270E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88353 3.37140 4.35834 0.011979 0.184441 -0.088032
4.35872 4.52996 3.46598 -0.182793 -0.031391 -0.225036
5.72113 4.36886 2.76908 -0.157866 0.076399 0.067577
3.39032 4.81866 2.52168 0.206156 -0.187206 0.128701
2.67738 3.69259 4.89083 -0.015436 -0.081026 -0.035034
3.75532 2.22144 3.65851 -0.050071 -0.168347 0.060133
6.01093 5.50995 2.09286 -0.016705 -0.063701 -0.046779
6.69976 4.16642 3.68589 0.023298 -0.062043 -0.037409
5.71310 3.34071 1.89215 0.118428 -0.071804 -0.088729
4.75427 3.17481 5.37920 0.004495 -0.078636 -0.016983
4.46026 5.43207 4.14362 0.121017 0.702142 0.305763
4.70081 6.77597 4.63226 -0.062502 -0.218827 -0.024172
-----------------------------------------------------------------------------------
total drift: 0.015354 -0.004679 0.007458
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.5235708640 eV
energy without entropy= -59.4685696876 energy(sigma->0) = -59.50523714
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.9 %
volume of typ 2: 1.7 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.653 1.302 0.113 2.068
2 0.678 1.411 0.051 2.140
3 0.653 1.302 0.112 2.068
4 1.481 3.709 0.011 5.200
5 1.483 3.724 0.012 5.219
6 1.483 3.725 0.012 5.220
7 1.483 3.724 0.012 5.219
8 1.483 3.725 0.012 5.220
9 1.483 3.726 0.012 5.221
10 1.483 3.725 0.012 5.220
11 0.155 0.002 0.000 0.157
12 0.104 0.000 0.000 0.104
--------------------------------------------------
tot 12.62 30.07 0.36 43.05
total amount of memory used by VASP MPI-rank0 65908. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1273. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 76.900
User time (sec): 71.101
System time (sec): 5.799
Elapsed time (sec): 80.024
Maximum memory used (kb): 678988.
Average memory used (kb): N/A
Minor page faults: 85320
Major page faults: 12
Voluntary context switches: 5560