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 15:22:47
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 0.389 0.421 0.545- 6 1.35 10 1.36 5 1.36 2 1.53
2 0.436 0.565 0.432- 11 1.14 4 1.38 1 1.53 3 1.54
3 0.572 0.547 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 0.461 0.612- 1 1.36
6 0.377 0.277 0.459- 1 1.35
7 0.600 0.690 0.261- 3 1.36
8 0.670 0.523 0.460- 3 1.36
9 0.572 0.418 0.236- 3 1.35
10 0.476 0.398 0.673- 1 1.36
11 0.446 0.679 0.518- 2 1.14
12 0.462 0.831 0.595-
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)
0.389044840 0.421327930 0.545393320
0.435910470 0.564833240 0.432303480
0.572225930 0.546823450 0.345751630
0.338524970 0.601927030 0.315356960
0.268418400 0.461353310 0.611952230
0.376698470 0.277265380 0.458591350
0.600313850 0.689743970 0.261278580
0.670064250 0.522588390 0.460498690
0.571879950 0.418281340 0.236348180
0.476364110 0.398169070 0.672917480
0.445872220 0.678918970 0.517726160
0.462356630 0.830942790 0.594550710
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)
0.38904484 0.42132793 0.54539332
0.43591047 0.56483324 0.43230348
0.57222593 0.54682345 0.34575163
0.33852497 0.60192703 0.31535696
0.26841840 0.46135331 0.61195223
0.37669847 0.27726538 0.45859135
0.60031385 0.68974397 0.26127858
0.67006425 0.52258839 0.46049869
0.57187995 0.41828134 0.23634818
0.47636411 0.39816907 0.67291748
0.44587222 0.67891897 0.51772616
0.46235663 0.83094279 0.59455071
position of ions in cartesian coordinates (Angst):
3.89044840 3.37062344 4.36314656
4.35910470 4.51866592 3.45842784
5.72225930 4.37458760 2.76601304
3.38524970 4.81541624 2.52285568
2.68418400 3.69082648 4.89561784
3.76698470 2.21812304 3.66873080
6.00313850 5.51795176 2.09022864
6.70064250 4.18070712 3.68398952
5.71879950 3.34625072 1.89078544
4.76364110 3.18535256 5.38333984
4.45872220 5.43135176 4.14180928
4.62356630 6.64754232 4.75640568
--------------------------------------------------------------------------------------------------------
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 65907. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1272. 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 1352
Maximum index for augmentation-charges 395 (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) : 0.5969990E+03 (-0.2283577E+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 = 1663.33062444
-Hartree energ DENC = -6021.72891233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.69614164
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00581563
eigenvalues EBANDS = -418.17600259
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 596.99897610 eV
energy without entropy = 597.00479173 energy(sigma->0) = 597.00091464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5628276E+03 (-0.5441266E+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 = 1663.33062444
-Hartree energ DENC = -6021.72891233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.69614164
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01712124
eigenvalues EBANDS = -980.99226411
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.17140897 eV
energy without entropy = 34.18853021 energy(sigma->0) = 34.17711605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9486626E+02 (-0.9448875E+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 = 1663.33062444
-Hartree energ DENC = -6021.72891233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.69614164
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05583145
eigenvalues EBANDS = -1075.81980948
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.69484662 eV
energy without entropy = -60.63901516 energy(sigma->0) = -60.67623613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1653149E+01 (-0.1647164E+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 = 1663.33062444
-Hartree energ DENC = -6021.72891233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.69614164
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05565465
eigenvalues EBANDS = -1077.47313554
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.34799587 eV
energy without entropy = -62.29234122 energy(sigma->0) = -62.32944432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3581398E-01 (-0.3577702E-01)
number of electron 63.0000450 magnetization
augmentation part 9.5799868 magnetization
Broyden mixing:
rms(total) = 0.13186E+01 rms(broyden)= 0.13126E+01
rms(prec ) = 0.15635E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6021.72891233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.69614164
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05572210
eigenvalues EBANDS = -1077.50888207
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38380985 eV
energy without entropy = -62.32808775 energy(sigma->0) = -62.36523582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2694073E+01 (-0.9891598E+00)
number of electron 63.0000427 magnetization
augmentation part 9.1234176 magnetization
Broyden mixing:
rms(total) = 0.67199E+00 rms(broyden)= 0.67094E+00
rms(prec ) = 0.73114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6071.03439369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41291003
PAW double counting = 4693.91568622 -4732.98826931
entropy T*S EENTRO = -0.05537197
eigenvalues EBANDS = -1027.59089222
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68973706 eV
energy without entropy = -59.63436509 energy(sigma->0) = -59.67127974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1466513E+00 (-0.8935663E-01)
number of electron 63.0000427 magnetization
augmentation part 9.1233231 magnetization
Broyden mixing:
rms(total) = 0.31490E+00 rms(broyden)= 0.31485E+00
rms(prec ) = 0.34436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
1.0780 2.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6078.71511297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.07558113
PAW double counting = 5155.58706918 -5193.77983376
entropy T*S EENTRO = -0.05527695
eigenvalues EBANDS = -1021.30610627
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54308577 eV
energy without entropy = -59.48780882 energy(sigma->0) = -59.52466012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2403408E-02 (-0.1206182E-01)
number of electron 63.0000429 magnetization
augmentation part 9.1389935 magnetization
Broyden mixing:
rms(total) = 0.59695E-01 rms(broyden)= 0.59660E-01
rms(prec ) = 0.69367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
2.4363 1.0595 1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6082.25681310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.50859921
PAW double counting = 5560.10894925 -5597.69419310
entropy T*S EENTRO = -0.05524019
eigenvalues EBANDS = -1018.80738513
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54548918 eV
energy without entropy = -59.49024899 energy(sigma->0) = -59.52707578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2776033E-02 (-0.1952089E-02)
number of electron 63.0000428 magnetization
augmentation part 9.1254322 magnetization
Broyden mixing:
rms(total) = 0.20652E-01 rms(broyden)= 0.20626E-01
rms(prec ) = 0.23862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
2.4066 1.7965 0.9972 0.9972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6084.56448501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.71920182
PAW double counting = 5651.79059340 -5689.32327055
entropy T*S EENTRO = -0.05523005
eigenvalues EBANDS = -1016.76566868
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54826521 eV
energy without entropy = -59.49303516 energy(sigma->0) = -59.52985519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2542633E-03 (-0.2122745E-03)
number of electron 63.0000428 magnetization
augmentation part 9.1274494 magnetization
Broyden mixing:
rms(total) = 0.71612E-02 rms(broyden)= 0.71570E-02
rms(prec ) = 0.88754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
2.4753 1.8139 1.0370 1.0370 1.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6084.14034763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.70139787
PAW double counting = 5656.81828443 -5694.32545235
entropy T*S EENTRO = -0.05523791
eigenvalues EBANDS = -1017.19775776
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54851947 eV
energy without entropy = -59.49328156 energy(sigma->0) = -59.53010683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2216220E-03 (-0.2506149E-04)
number of electron 63.0000428 magnetization
augmentation part 9.1283509 magnetization
Broyden mixing:
rms(total) = 0.21796E-02 rms(broyden)= 0.21781E-02
rms(prec ) = 0.32889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
2.4724 2.1517 1.3890 1.0356 1.0356 1.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6084.02073664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69676767
PAW double counting = 5658.67037861 -5696.17785696
entropy T*S EENTRO = -0.05523870
eigenvalues EBANDS = -1017.31264897
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54874109 eV
energy without entropy = -59.49350240 energy(sigma->0) = -59.53032819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1450855E-03 (-0.4005912E-05)
number of electron 63.0000428 magnetization
augmentation part 9.1282518 magnetization
Broyden mixing:
rms(total) = 0.86917E-03 rms(broyden)= 0.86826E-03
rms(prec ) = 0.16505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
2.5822 2.2748 1.4275 1.4275 0.9505 1.0308 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6083.99357915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69758214
PAW double counting = 5658.15298883 -5695.66461470
entropy T*S EENTRO = -0.05523966
eigenvalues EBANDS = -1017.33661751
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54888618 eV
energy without entropy = -59.49364651 energy(sigma->0) = -59.53047296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1048517E-03 (-0.1196758E-05)
number of electron 63.0000428 magnetization
augmentation part 9.1281183 magnetization
Broyden mixing:
rms(total) = 0.48706E-03 rms(broyden)= 0.48653E-03
rms(prec ) = 0.97473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5630
2.6986 2.3706 1.9702 1.1420 1.0148 1.0148 1.1467 1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6083.97272667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69854149
PAW double counting = 5657.94496689 -5695.45776074
entropy T*S EENTRO = -0.05524013
eigenvalues EBANDS = -1017.35736575
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54899103 eV
energy without entropy = -59.49375090 energy(sigma->0) = -59.53057765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.7319805E-04 (-0.6002560E-06)
number of electron 63.0000428 magnetization
augmentation part 9.1281463 magnetization
Broyden mixing:
rms(total) = 0.23737E-03 rms(broyden)= 0.23725E-03
rms(prec ) = 0.53211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
2.9382 2.4369 2.0906 1.3108 1.3108 1.0611 1.0611 1.0798 1.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6083.94401529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69794483
PAW double counting = 5657.62784579 -5695.14065775
entropy T*S EENTRO = -0.05524029
eigenvalues EBANDS = -1017.38553539
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54906423 eV
energy without entropy = -59.49382394 energy(sigma->0) = -59.53065080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4460911E-04 (-0.3243614E-06)
number of electron 63.0000428 magnetization
augmentation part 9.1281530 magnetization
Broyden mixing:
rms(total) = 0.16212E-03 rms(broyden)= 0.16204E-03
rms(prec ) = 0.31202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6770
3.3959 2.5860 2.3224 1.8211 1.0331 1.0331 0.9913 1.1474 1.2197 1.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6083.92429203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69738932
PAW double counting = 5657.57896463 -5695.09132042
entropy T*S EENTRO = -0.05524041
eigenvalues EBANDS = -1017.40520380
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54910884 eV
energy without entropy = -59.49386843 energy(sigma->0) = -59.53069537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2341118E-04 (-0.2297704E-06)
number of electron 63.0000428 magnetization
augmentation part 9.1281316 magnetization
Broyden mixing:
rms(total) = 0.62307E-04 rms(broyden)= 0.62210E-04
rms(prec ) = 0.13316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
4.5378 2.7949 2.4264 1.9787 1.4044 1.2000 1.2000 1.0004 1.0425 1.0427
1.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6083.91239823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69714221
PAW double counting = 5657.64717336 -5695.15915342
entropy T*S EENTRO = -0.05524046
eigenvalues EBANDS = -1017.41724959
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54913225 eV
energy without entropy = -59.49389179 energy(sigma->0) = -59.53071876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7847926E-05 (-0.8229612E-07)
number of electron 63.0000428 magnetization
augmentation part 9.1281316 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1663.33062444
-Hartree energ DENC = -6083.90775322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69702130
PAW double counting = 5657.68363944 -5695.19560534
entropy T*S EENTRO = -0.05524046
eigenvalues EBANDS = -1017.42179571
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54914010 eV
energy without entropy = -59.49389964 energy(sigma->0) = -59.53072661
--------------------------------------------------------------------------------------------------------
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 -64.5271 2 -61.6259 3 -64.5104 4 -85.9994 5 -86.2487
6 -86.3276 7 -86.2294 8 -86.3240 9 -86.3047 10 -86.3322
11 -42.7900 12 -41.0880
E-fermi : -5.1676 XC(G=0): -2.7097 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7481 2.00000
2 -32.6016 2.00000
3 -30.6901 2.00000
4 -30.4800 2.00000
5 -30.4200 2.00000
6 -30.3526 2.00000
7 -30.3380 2.00000
8 -19.9491 2.00000
9 -17.3982 2.00000
10 -16.0475 2.00000
11 -14.5815 2.00000
12 -14.5643 2.00000
13 -14.4472 2.00000
14 -14.1239 2.00000
15 -13.8206 2.00000
16 -13.2936 2.00000
17 -12.4479 2.00000
18 -10.8406 2.00000
19 -10.8106 2.00000
20 -10.7255 2.00000
21 -10.6272 2.00000
22 -10.2717 2.00000
23 -10.1910 2.00000
24 -9.9646 2.00000
25 -9.8293 2.00000
26 -9.6657 2.00000
27 -9.4942 2.00000
28 -9.2650 2.00000
29 -9.1470 2.00000
30 -8.7058 2.00000
31 -8.2816 2.00000
32 -5.1849 1.14546
33 -0.1151 -0.00000
34 0.3572 0.00000
35 1.4151 0.00000
36 1.6413 0.00000
37 1.8143 0.00000
38 1.9144 0.00000
39 2.4340 0.00000
40 2.6940 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7481 2.00000
2 -32.6011 2.00000
3 -30.6896 2.00000
4 -30.4789 2.00000
5 -30.4196 2.00000
6 -30.3514 2.00000
7 -30.3377 2.00000
8 -19.9491 2.00000
9 -17.3981 2.00000
10 -16.0471 2.00000
11 -14.5812 2.00000
12 -14.5636 2.00000
13 -14.4470 2.00000
14 -14.1236 2.00000
15 -13.8199 2.00000
16 -13.2933 2.00000
17 -12.4474 2.00000
18 -10.8408 2.00000
19 -10.8105 2.00000
20 -10.7245 2.00000
21 -10.6264 2.00000
22 -10.2716 2.00000
23 -10.1903 2.00000
24 -9.9642 2.00000
25 -9.8286 2.00000
26 -9.6650 2.00000
27 -9.4934 2.00000
28 -9.2641 2.00000
29 -9.1463 2.00000
30 -8.7054 2.00000
31 -8.2807 2.00000
32 -5.1845 1.14245
33 -0.1395 -0.00000
34 0.5871 0.00000
35 0.8740 0.00000
36 1.6485 0.00000
37 1.8150 0.00000
38 2.4408 0.00000
39 2.6587 0.00000
40 2.7539 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.7477 2.00000
2 -32.6011 2.00000
3 -30.6896 2.00000
4 -30.4791 2.00000
5 -30.4196 2.00000
6 -30.3518 2.00000
7 -30.3375 2.00000
8 -19.9492 2.00000
9 -17.3980 2.00000
10 -16.0464 2.00000
11 -14.5814 2.00000
12 -14.5626 2.00000
13 -14.4467 2.00000
14 -14.1240 2.00000
15 -13.8201 2.00000
16 -13.2930 2.00000
17 -12.4494 2.00000
18 -10.8419 2.00000
19 -10.8118 2.00000
20 -10.7244 2.00000
21 -10.6266 2.00000
22 -10.2705 2.00000
23 -10.1899 2.00000
24 -9.9637 2.00000
25 -9.8296 2.00000
26 -9.6646 2.00000
27 -9.4932 2.00000
28 -9.2656 2.00000
29 -9.1457 2.00000
30 -8.7150 2.00000
31 -8.2808 2.00000
32 -5.1507 0.85724
33 -0.0594 -0.00000
34 0.6311 0.00000
35 0.9947 0.00000
36 1.6276 0.00000
37 1.8785 0.00000
38 2.1639 0.00000
39 2.2392 0.00000
40 2.5300 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.7473 2.00000
2 -32.6012 2.00000
3 -30.6896 2.00000
4 -30.4795 2.00000
5 -30.4194 2.00000
6 -30.3521 2.00000
7 -30.3375 2.00000
8 -19.9488 2.00000
9 -17.3988 2.00000
10 -16.0461 2.00000
11 -14.5824 2.00000
12 -14.5646 2.00000
13 -14.4467 2.00000
14 -14.1224 2.00000
15 -13.8206 2.00000
16 -13.2928 2.00000
17 -12.4481 2.00000
18 -10.8435 2.00000
19 -10.8084 2.00000
20 -10.7243 2.00000
21 -10.6235 2.00000
22 -10.2719 2.00000
23 -10.1893 2.00000
24 -9.9648 2.00000
25 -9.8290 2.00000
26 -9.6643 2.00000
27 -9.4937 2.00000
28 -9.2654 2.00000
29 -9.1455 2.00000
30 -8.7055 2.00000
31 -8.2816 2.00000
32 -5.1839 1.13747
33 -0.1733 -0.00000
34 0.8752 0.00000
35 0.9368 0.00000
36 1.6249 0.00000
37 1.9150 0.00000
38 2.0970 0.00000
39 2.3095 0.00000
40 2.4474 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.7482 2.00000
2 -32.6012 2.00000
3 -30.6906 2.00000
4 -30.4793 2.00000
5 -30.4200 2.00000
6 -30.3521 2.00000
7 -30.3381 2.00000
8 -19.9493 2.00000
9 -17.3982 2.00000
10 -16.0467 2.00000
11 -14.5814 2.00000
12 -14.5632 2.00000
13 -14.4469 2.00000
14 -14.1243 2.00000
15 -13.8202 2.00000
16 -13.2935 2.00000
17 -12.4498 2.00000
18 -10.8426 2.00000
19 -10.8124 2.00000
20 -10.7248 2.00000
21 -10.6270 2.00000
22 -10.2709 2.00000
23 -10.1907 2.00000
24 -9.9646 2.00000
25 -9.8303 2.00000
26 -9.6647 2.00000
27 -9.4937 2.00000
28 -9.2658 2.00000
29 -9.1466 2.00000
30 -8.7151 2.00000
31 -8.2806 2.00000
32 -5.1509 0.85948
33 -0.0855 -0.00000
34 0.7934 0.00000
35 1.1639 0.00000
36 1.3405 0.00000
37 1.4336 0.00000
38 2.0413 0.00000
39 2.3334 0.00000
40 2.5681 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.7478 2.00000
2 -32.6019 2.00000
3 -30.6898 2.00000
4 -30.4800 2.00000
5 -30.4199 2.00000
6 -30.3523 2.00000
7 -30.3379 2.00000
8 -19.9489 2.00000
9 -17.3989 2.00000
10 -16.0464 2.00000
11 -14.5825 2.00000
12 -14.5649 2.00000
13 -14.4473 2.00000
14 -14.1227 2.00000
15 -13.8209 2.00000
16 -13.2933 2.00000
17 -12.4481 2.00000
18 -10.8445 2.00000
19 -10.8090 2.00000
20 -10.7245 2.00000
21 -10.6235 2.00000
22 -10.2729 2.00000
23 -10.1900 2.00000
24 -9.9654 2.00000
25 -9.8293 2.00000
26 -9.6649 2.00000
27 -9.4942 2.00000
28 -9.2661 2.00000
29 -9.1461 2.00000
30 -8.7062 2.00000
31 -8.2816 2.00000
32 -5.1841 1.13889
33 -0.1810 -0.00000
34 0.9027 0.00000
35 1.2672 0.00000
36 1.3878 0.00000
37 1.4273 0.00000
38 1.8975 0.00000
39 2.2842 0.00000
40 2.7762 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.7488 2.00000
2 -32.6023 2.00000
3 -30.6915 2.00000
4 -30.4804 2.00000
5 -30.4206 2.00000
6 -30.3535 2.00000
7 -30.3390 2.00000
8 -19.9493 2.00000
9 -17.3994 2.00000
10 -16.0460 2.00000
11 -14.5831 2.00000
12 -14.5641 2.00000
13 -14.4476 2.00000
14 -14.1232 2.00000
15 -13.8215 2.00000
16 -13.2939 2.00000
17 -12.4509 2.00000
18 -10.8468 2.00000
19 -10.8116 2.00000
20 -10.7252 2.00000
21 -10.6251 2.00000
22 -10.2728 2.00000
23 -10.1910 2.00000
24 -9.9666 2.00000
25 -9.8320 2.00000
26 -9.6656 2.00000
27 -9.4946 2.00000
28 -9.2681 2.00000
29 -9.1473 2.00000
30 -8.7168 2.00000
31 -8.2830 2.00000
32 -5.1513 0.86248
33 -0.1007 -0.00000
34 1.0896 0.00000
35 1.2851 0.00000
36 1.3399 0.00000
37 1.6122 0.00000
38 1.8741 0.00000
39 2.1120 0.00000
40 2.5919 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.7480 2.00000
2 -32.6015 2.00000
3 -30.6898 2.00000
4 -30.4794 2.00000
5 -30.4193 2.00000
6 -30.3522 2.00000
7 -30.3380 2.00000
8 -19.9491 2.00000
9 -17.3990 2.00000
10 -16.0455 2.00000
11 -14.5825 2.00000
12 -14.5637 2.00000
13 -14.4468 2.00000
14 -14.1227 2.00000
15 -13.8207 2.00000
16 -13.2929 2.00000
17 -12.4500 2.00000
18 -10.8454 2.00000
19 -10.8108 2.00000
20 -10.7245 2.00000
21 -10.6236 2.00000
22 -10.2726 2.00000
23 -10.1897 2.00000
24 -9.9652 2.00000
25 -9.8303 2.00000
26 -9.6644 2.00000
27 -9.4934 2.00000
28 -9.2668 2.00000
29 -9.1454 2.00000
30 -8.7155 2.00000
31 -8.2810 2.00000
32 -5.1506 0.85652
33 -0.1112 -0.00000
34 1.1782 0.00000
35 1.3584 0.00000
36 1.4781 0.00000
37 1.6541 0.00000
38 1.7874 0.00000
39 1.9536 0.00000
40 2.1397 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
10.573 14.069 -0.006 0.005 -0.003 0.019 -0.016 0.008
14.069 18.720 -0.008 0.007 -0.003 0.025 -0.021 0.011
-0.006 -0.008 -4.696 -0.007 0.003 9.205 0.013 -0.007
0.005 0.007 -0.007 -4.698 -0.003 0.013 9.209 0.006
-0.003 -0.003 0.003 -0.003 -4.702 -0.007 0.006 9.216
0.019 0.025 9.205 0.013 -0.007 -20.202 -0.026 0.013
-0.016 -0.021 0.013 9.209 0.006 -0.026 -20.210 -0.012
0.008 0.011 -0.007 0.006 9.216 0.013 -0.012 -20.226
total augmentation occupancy for first ion, spin component: 1
7.639 -3.686 -0.175 0.139 -0.074 -0.050 0.040 -0.021
-3.686 2.016 0.206 -0.170 0.088 0.037 -0.029 0.016
-0.175 0.206 1.482 -0.083 0.046 0.135 0.009 -0.004
0.139 -0.170 -0.083 1.449 -0.038 0.009 0.137 0.004
-0.074 0.088 0.046 -0.038 1.388 -0.004 0.004 0.140
-0.050 0.037 0.135 0.009 -0.004 0.016 0.003 -0.001
0.040 -0.029 0.009 0.137 0.004 0.003 0.017 0.001
-0.021 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 -98.40905 574.25402 1187.48218 151.44135 -314.02052 -194.80110
Hartree 1379.34323 2091.89637 2612.65791 155.76471 -286.06659 -253.92882
E(xc) -329.79980 -329.70055 -329.61075 -0.07608 0.20774 0.46598
Local -2153.53095 -3539.68176 -4663.46303 -315.08528 608.89301 478.00584
n-local -293.89392 -295.16988 -294.19712 -0.38967 -0.56198 0.98796
augment 123.82907 124.21056 122.80402 1.05481 -0.90426 -3.64946
Kinetic 1340.10581 1342.50695 1332.25850 7.23050 -6.99119 -26.99899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5225205 -7.8512188 -8.2352180 -0.0596618 0.5562075 0.0814126
in kB -21.3352955 -19.6547576 -20.6160618 -0.1493574 1.3924109 0.2038086
external PRESSURE = -20.5353716 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
-----------------------------------------------------------------------------------------------
0.496E+02 -.197E+01 -.380E+02 -.469E+02 0.845E+01 0.325E+02 -.272E+01 -.628E+01 0.534E+01 -.145E-03 -.187E-03 -.225E-03
0.186E+02 -.125E+03 -.666E+02 -.134E+02 0.126E+03 0.728E+02 -.541E+01 -.766E-01 -.629E+01 -.379E-03 0.102E-03 -.501E-03
-.496E+02 -.392E+02 0.153E+02 0.416E+02 0.399E+02 -.114E+02 0.779E+01 -.556E+00 -.382E+01 -.450E-03 0.595E-04 -.427E-03
0.409E+03 -.211E+03 0.290E+03 -.447E+03 0.223E+03 -.326E+03 0.380E+02 -.126E+02 0.358E+02 0.842E-03 -.107E-03 0.453E-04
0.522E+03 -.747E+02 -.257E+03 -.572E+03 0.871E+02 0.279E+03 0.497E+02 -.125E+02 -.221E+02 0.174E-03 -.136E-03 -.802E-04
0.164E+03 0.491E+03 0.161E+03 -.169E+03 -.539E+03 -.189E+03 0.547E+01 0.480E+02 0.287E+02 0.346E-03 -.386E-03 -.125E-03
-.220E+03 -.436E+03 0.273E+03 0.232E+03 0.482E+03 -.301E+03 -.121E+02 -.466E+02 0.280E+02 -.649E-03 0.485E-03 -.582E-03
-.515E+03 0.166E+02 -.263E+03 0.556E+03 -.246E+02 0.300E+03 -.412E+02 0.785E+01 -.372E+02 -.342E-03 -.191E-04 0.121E-03
-.152E+03 0.348E+03 0.389E+03 0.153E+03 -.391E+03 -.426E+03 -.856E-01 0.427E+02 0.368E+02 -.913E-03 -.184E-03 -.391E-03
-.233E+03 0.126E+03 -.445E+03 0.268E+03 -.134E+03 0.488E+03 -.355E+02 0.827E+01 -.426E+02 0.908E-04 -.635E-03 0.395E-03
0.326E+01 -.818E+02 -.516E+02 -.281E+01 0.860E+02 0.547E+02 -.331E+00 -.354E+01 -.271E+01 -.334E-04 0.254E-04 -.594E-04
-.267E+00 -.372E+02 -.261E+02 0.285E+00 0.375E+02 0.262E+02 -.686E-01 -.531E+00 -.254E+00 0.326E-05 0.598E-04 0.223E-05
-----------------------------------------------------------------------------------------------
-.346E+01 -.243E+02 -.197E+02 0.371E-12 0.121E-12 -.568E-13 0.349E+01 0.243E+02 0.197E+02 -.145E-02 -.922E-03 -.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.89045 3.37062 4.36315 0.007878 0.198018 -0.120535
4.35910 4.51867 3.45843 -0.233212 0.175433 -0.163369
5.72226 4.37459 2.76601 -0.195762 0.073611 0.061826
3.38525 4.81542 2.52286 0.251938 -0.246901 0.133665
2.68418 3.69083 4.89562 -0.011831 -0.081543 -0.042407
3.76698 2.21812 3.66873 -0.069399 -0.255631 0.062701
6.00314 5.51795 2.09023 -0.017466 -0.073420 -0.047720
6.70064 4.18071 3.68399 0.031466 -0.072936 -0.035202
5.71880 3.34625 1.89079 0.167991 -0.115581 -0.148991
4.76364 3.18535 5.38334 0.011259 -0.083986 -0.017986
4.45872 5.43135 4.14181 0.109843 0.733848 0.407262
4.62357 6.64754 4.75641 -0.052707 -0.250912 -0.089243
-----------------------------------------------------------------------------------
total drift: 0.027169 -0.007386 0.005685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.5491400973 eV
energy without entropy= -59.4938996406 energy(sigma->0) = -59.53072661
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.303 0.113 2.070
2 0.679 1.410 0.050 2.139
3 0.653 1.304 0.113 2.070
4 1.481 3.707 0.011 5.199
5 1.483 3.724 0.012 5.219
6 1.483 3.726 0.012 5.221
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 0.153 0.002 0.000 0.155
12 0.105 0.000 0.000 0.105
--------------------------------------------------
tot 12.62 30.08 0.36 43.06
total amount of memory used by VASP MPI-rank0 65907. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1272. 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): 74.664
User time (sec): 68.996
System time (sec): 5.668
Elapsed time (sec): 77.611
Maximum memory used (kb): 640328.
Average memory used (kb): N/A
Minor page faults: 88943
Major page faults: 5
Voluntary context switches: 5899