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 16:16:22
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 0.385 0.423 0.536- 10 1.35 5 1.35 6 1.38 2 1.50
2 0.440 0.535 0.401- 4 1.33 3 1.50 1 1.50
3 0.579 0.526 0.334- 8 1.35 7 1.36 9 1.38 2 1.50
4 0.350 0.589 0.292- 2 1.33
5 0.264 0.477 0.587- 1 1.35
6 0.369 0.264 0.474- 1 1.38
7 0.615 0.671 0.259- 3 1.36
8 0.670 0.491 0.455- 3 1.35
9 0.587 0.403 0.215- 3 1.38
10 0.467 0.413 0.670- 1 1.35
11 0.458 0.797 0.546-
12 0.473 0.893 0.535-
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 .
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)
0.385050390 0.423270710 0.535510220
0.439654820 0.535106980 0.401439820
0.579312550 0.526447320 0.334145490
0.349844230 0.588983480 0.291656900
0.263507940 0.476784130 0.587089780
0.368976380 0.263819950 0.474444790
0.614927780 0.671414410 0.258538490
0.669755690 0.491331780 0.454599540
0.586676220 0.402932230 0.214966140
0.466645260 0.413402210 0.669795750
0.458089940 0.796741270 0.546012010
0.472685710 0.892695540 0.534832230
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)
0.38505039 0.42327071 0.53551022
0.43965482 0.53510698 0.40143982
0.57931255 0.52644732 0.33414549
0.34984423 0.58898348 0.29165690
0.26350794 0.47678413 0.58708978
0.36897638 0.26381995 0.47444479
0.61492778 0.67141441 0.25853849
0.66975569 0.49133178 0.45459954
0.58667622 0.40293223 0.21496614
0.46664526 0.41340221 0.66979575
0.45808994 0.79674127 0.54601201
0.47268571 0.89269554 0.53483223
position of ions in cartesian coordinates (Angst):
3.85050390 3.38616568 4.28408176
4.39654820 4.28085584 3.21151856
5.79312550 4.21157856 2.67316392
3.49844230 4.71186784 2.33325520
2.63507940 3.81427304 4.69671824
3.68976380 2.11055960 3.79555832
6.14927780 5.37131528 2.06830792
6.69755690 3.93065424 3.63679632
5.86676220 3.22345784 1.71972912
4.66645260 3.30721768 5.35836600
4.58089940 6.37393016 4.36809608
4.72685710 7.14156432 4.27865784
--------------------------------------------------------------------------------------------------------
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 65905. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1270. 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 1347
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 : 768
total energy-change (2. order) : 0.6284177E+03 (-0.2236056E+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 = 1551.96594608
-Hartree energ DENC = -5911.39144976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.26889598
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.02243724
eigenvalues EBANDS = -385.28617167
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 628.41772395 eV
energy without entropy = 628.44016120 energy(sigma->0) = 628.42520304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5861998E+03 (-0.5618036E+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 = 1551.96594608
-Hartree energ DENC = -5911.39144976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.26889598
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00219143
eigenvalues EBANDS = -971.50623594
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.21790550 eV
energy without entropy = 42.22009693 energy(sigma->0) = 42.21863598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1036583E+03 (-0.1032338E+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 = 1551.96594608
-Hartree energ DENC = -5911.39144976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.26889598
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.04281361
eigenvalues EBANDS = -1075.12395612
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.44043686 eV
energy without entropy = -61.39762325 energy(sigma->0) = -61.42616565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1693889E+01 (-0.1677048E+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 = 1551.96594608
-Hartree energ DENC = -5911.39144976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.26889598
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05585050
eigenvalues EBANDS = -1076.80480836
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.13432599 eV
energy without entropy = -63.07847549 energy(sigma->0) = -63.11570915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4407660E-01 (-0.4402206E-01)
number of electron 63.0000141 magnetization
augmentation part 9.5677073 magnetization
Broyden mixing:
rms(total) = 0.13285E+01 rms(broyden)= 0.13227E+01
rms(prec ) = 0.15798E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5911.39144976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.26889598
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05596375
eigenvalues EBANDS = -1076.84877170
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.17840259 eV
energy without entropy = -63.12243884 energy(sigma->0) = -63.15974800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2783441E+01 (-0.9339135E+00)
number of electron 63.0000136 magnetization
augmentation part 9.1180465 magnetization
Broyden mixing:
rms(total) = 0.68484E+00 rms(broyden)= 0.68382E+00
rms(prec ) = 0.75806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
1.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5958.03003584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.08450249
PAW double counting = 4687.85781373 -4726.88741344
entropy T*S EENTRO = -0.05579213
eigenvalues EBANDS = -1029.64995209
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.39496177 eV
energy without entropy = -60.33916964 energy(sigma->0) = -60.37636439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2875620E+00 (-0.9365543E-01)
number of electron 63.0000136 magnetization
augmentation part 9.1213916 magnetization
Broyden mixing:
rms(total) = 0.30864E+00 rms(broyden)= 0.30859E+00
rms(prec ) = 0.34328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
1.0655 2.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5965.31940588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.87545596
PAW double counting = 5155.94182747 -5194.07314730
entropy T*S EENTRO = -0.05567462
eigenvalues EBANDS = -1023.76237093
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.10739978 eV
energy without entropy = -60.05172517 energy(sigma->0) = -60.08884158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.3220389E-01 (-0.2171862E-01)
number of electron 63.0000137 magnetization
augmentation part 9.1351097 magnetization
Broyden mixing:
rms(total) = 0.57691E-01 rms(broyden)= 0.57636E-01
rms(prec ) = 0.67607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
2.3594 1.0527 1.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5969.68709458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.42751439
PAW double counting = 5556.11815790 -5593.66400763
entropy T*S EENTRO = -0.05559947
eigenvalues EBANDS = -1020.50008200
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.07519589 eV
energy without entropy = -60.01959642 energy(sigma->0) = -60.05666273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3145127E-02 (-0.2832943E-02)
number of electron 63.0000137 magnetization
augmentation part 9.1244065 magnetization
Broyden mixing:
rms(total) = 0.26738E-01 rms(broyden)= 0.26716E-01
rms(prec ) = 0.31067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6123
2.2313 2.2313 0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5971.77041305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60768759
PAW double counting = 5629.00703626 -5666.52229078
entropy T*S EENTRO = -0.05560132
eigenvalues EBANDS = -1018.63067522
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.07834102 eV
energy without entropy = -60.02273970 energy(sigma->0) = -60.05980724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.9505051E-03 (-0.3039049E-03)
number of electron 63.0000137 magnetization
augmentation part 9.1248175 magnetization
Broyden mixing:
rms(total) = 0.77197E-02 rms(broyden)= 0.77138E-02
rms(prec ) = 0.10312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
2.4442 1.9609 1.0720 1.0720 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5971.74035447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60179223
PAW double counting = 5644.81012036 -5682.30788235
entropy T*S EENTRO = -0.05561579
eigenvalues EBANDS = -1018.67326703
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.07929152 eV
energy without entropy = -60.02367573 energy(sigma->0) = -60.06075292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2616124E-03 (-0.4417772E-04)
number of electron 63.0000137 magnetization
augmentation part 9.1264006 magnetization
Broyden mixing:
rms(total) = 0.26127E-02 rms(broyden)= 0.26106E-02
rms(prec ) = 0.46556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.5104 2.2114 1.5298 0.9783 1.0406 1.0406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5971.68172123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.59797209
PAW double counting = 5647.94244199 -5685.43735670
entropy T*S EENTRO = -0.05561433
eigenvalues EBANDS = -1018.73119047
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.07955313 eV
energy without entropy = -60.02393880 energy(sigma->0) = -60.06101502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2714257E-03 (-0.7074690E-05)
number of electron 63.0000137 magnetization
augmentation part 9.1263075 magnetization
Broyden mixing:
rms(total) = 0.10627E-02 rms(broyden)= 0.10620E-02
rms(prec ) = 0.26977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
2.5799 2.3688 1.4180 0.9552 1.2439 1.0878 1.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5971.78100484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60196441
PAW double counting = 5647.80179959 -5685.30388471
entropy T*S EENTRO = -0.05561407
eigenvalues EBANDS = -1018.62900046
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.07982456 eV
energy without entropy = -60.02421049 energy(sigma->0) = -60.06128654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1943724E-03 (-0.1991847E-05)
number of electron 63.0000137 magnetization
augmentation part 9.1261027 magnetization
Broyden mixing:
rms(total) = 0.65259E-03 rms(broyden)= 0.65215E-03
rms(prec ) = 0.17691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
2.8655 2.3982 1.9321 1.2099 1.0117 1.0117 1.0964 1.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5971.86992415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60496386
PAW double counting = 5647.45421756 -5684.95877692
entropy T*S EENTRO = -0.05561415
eigenvalues EBANDS = -1018.54080065
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.08001893 eV
energy without entropy = -60.02440478 energy(sigma->0) = -60.06148088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1824997E-03 (-0.1552994E-05)
number of electron 63.0000137 magnetization
augmentation part 9.1260621 magnetization
Broyden mixing:
rms(total) = 0.42582E-03 rms(broyden)= 0.42563E-03
rms(prec ) = 0.10292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
3.2431 2.5159 2.1006 1.3896 1.3896 1.0648 1.0648 0.9855 1.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5971.95120342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60676504
PAW double counting = 5647.22859112 -5684.73321301
entropy T*S EENTRO = -0.05561382
eigenvalues EBANDS = -1018.46144286
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.08020143 eV
energy without entropy = -60.02458762 energy(sigma->0) = -60.06166349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1266387E-03 (-0.9295789E-06)
number of electron 63.0000137 magnetization
augmentation part 9.1261921 magnetization
Broyden mixing:
rms(total) = 0.30257E-03 rms(broyden)= 0.30230E-03
rms(prec ) = 0.57995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7929
4.3489 2.6673 2.3702 1.9611 1.2142 1.2142 0.9273 1.1324 1.0469 1.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5971.99574115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60605687
PAW double counting = 5647.08297875 -5684.58610845
entropy T*S EENTRO = -0.05561358
eigenvalues EBANDS = -1018.41781602
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.08032807 eV
energy without entropy = -60.02471449 energy(sigma->0) = -60.06179021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5991439E-04 (-0.4931537E-06)
number of electron 63.0000137 magnetization
augmentation part 9.1261672 magnetization
Broyden mixing:
rms(total) = 0.12335E-03 rms(broyden)= 0.12321E-03
rms(prec ) = 0.26162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8783
5.5274 2.7909 2.3920 2.0343 1.3932 1.2300 1.2300 0.9821 0.9821 1.0499
1.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5972.03598834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60637816
PAW double counting = 5647.29965372 -5684.80237182
entropy T*S EENTRO = -0.05561358
eigenvalues EBANDS = -1018.37836164
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.08038799 eV
energy without entropy = -60.02477441 energy(sigma->0) = -60.06185013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1770559E-04 (-0.1997456E-06)
number of electron 63.0000137 magnetization
augmentation part 9.1261355 magnetization
Broyden mixing:
rms(total) = 0.84042E-04 rms(broyden)= 0.83983E-04
rms(prec ) = 0.15585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
6.3392 3.0884 2.5359 2.3019 1.9647 1.2532 1.2532 1.1959 1.0422 1.0422
0.9336 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5972.05155839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60659463
PAW double counting = 5647.31213310 -5684.81524068
entropy T*S EENTRO = -0.05561366
eigenvalues EBANDS = -1018.36263621
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.08040569 eV
energy without entropy = -60.02479203 energy(sigma->0) = -60.06186781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9159428E-05 (-0.1138598E-06)
number of electron 63.0000137 magnetization
augmentation part 9.1261355 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1551.96594608
-Hartree energ DENC = -5972.05693673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60656184
PAW double counting = 5647.29905470 -5684.80238152
entropy T*S EENTRO = -0.05561375
eigenvalues EBANDS = -1018.35701491
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.08041485 eV
energy without entropy = -60.02480111 energy(sigma->0) = -60.06187694
--------------------------------------------------------------------------------------------------------
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 -64.5504 2 -61.7727 3 -64.5082 4 -87.0305 5 -86.2912
6 -86.1148 7 -86.2050 8 -86.3222 9 -86.0549 10 -86.3186
11 -40.5952 12 -40.5517
E-fermi : -4.8703 XC(G=0): -2.7069 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6875 2.00000
2 -32.5071 2.00000
3 -31.7599 2.00000
4 -30.4415 2.00000
5 -30.3749 2.00000
6 -30.2059 2.00000
7 -30.1328 2.00000
8 -19.7986 2.00000
9 -17.5717 2.00000
10 -15.8919 2.00000
11 -14.7257 2.00000
12 -14.6279 2.00000
13 -14.2569 2.00000
14 -13.9735 2.00000
15 -13.8749 2.00000
16 -13.6680 2.00000
17 -11.8437 2.00000
18 -10.9669 2.00000
19 -10.7520 2.00000
20 -10.6705 2.00000
21 -10.5758 2.00000
22 -10.5314 2.00000
23 -10.0447 2.00000
24 -9.9234 2.00000
25 -9.7864 2.00000
26 -9.5735 2.00000
27 -9.4825 2.00000
28 -9.2744 2.00000
29 -9.1645 2.00000
30 -9.0760 2.00000
31 -8.5803 2.00000
32 -4.8841 1.11676
33 0.0706 -0.00000
34 0.4015 -0.00000
35 1.3825 0.00000
36 1.6475 0.00000
37 1.7774 0.00000
38 2.1159 0.00000
39 2.3865 0.00000
40 2.6436 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6873 2.00000
2 -32.5068 2.00000
3 -31.7594 2.00000
4 -30.4406 2.00000
5 -30.3741 2.00000
6 -30.2051 2.00000
7 -30.1322 2.00000
8 -19.7984 2.00000
9 -17.5718 2.00000
10 -15.8915 2.00000
11 -14.7254 2.00000
12 -14.6276 2.00000
13 -14.2564 2.00000
14 -13.9731 2.00000
15 -13.8744 2.00000
16 -13.6676 2.00000
17 -11.8432 2.00000
18 -10.9662 2.00000
19 -10.7514 2.00000
20 -10.6702 2.00000
21 -10.5748 2.00000
22 -10.5305 2.00000
23 -10.0440 2.00000
24 -9.9231 2.00000
25 -9.7859 2.00000
26 -9.5731 2.00000
27 -9.4820 2.00000
28 -9.2739 2.00000
29 -9.1634 2.00000
30 -9.0748 2.00000
31 -8.5799 2.00000
32 -4.8840 1.11588
33 0.0824 -0.00000
34 0.5645 0.00000
35 0.8684 0.00000
36 1.5609 0.00000
37 2.1300 0.00000
38 2.3722 0.00000
39 2.6086 0.00000
40 2.7271 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6871 2.00000
2 -32.5063 2.00000
3 -31.7592 2.00000
4 -30.4408 2.00000
5 -30.3740 2.00000
6 -30.2053 2.00000
7 -30.1329 2.00000
8 -19.7986 2.00000
9 -17.5713 2.00000
10 -15.8912 2.00000
11 -14.7254 2.00000
12 -14.6275 2.00000
13 -14.2546 2.00000
14 -13.9739 2.00000
15 -13.8744 2.00000
16 -13.6672 2.00000
17 -11.8453 2.00000
18 -10.9669 2.00000
19 -10.7522 2.00000
20 -10.6762 2.00000
21 -10.5755 2.00000
22 -10.5292 2.00000
23 -10.0403 2.00000
24 -9.9224 2.00000
25 -9.7911 2.00000
26 -9.5694 2.00000
27 -9.4786 2.00000
28 -9.2881 2.00000
29 -9.1476 2.00000
30 -9.0809 2.00000
31 -8.5804 2.00000
32 -4.8552 0.87302
33 0.1645 -0.00000
34 0.5269 0.00000
35 1.0844 0.00000
36 1.6804 0.00000
37 1.9048 0.00000
38 2.1287 0.00000
39 2.2753 0.00000
40 2.4350 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6869 2.00000
2 -32.5069 2.00000
3 -31.7593 2.00000
4 -30.4412 2.00000
5 -30.3741 2.00000
6 -30.2051 2.00000
7 -30.1320 2.00000
8 -19.7982 2.00000
9 -17.5723 2.00000
10 -15.8905 2.00000
11 -14.7266 2.00000
12 -14.6278 2.00000
13 -14.2581 2.00000
14 -13.9710 2.00000
15 -13.8750 2.00000
16 -13.6666 2.00000
17 -11.8431 2.00000
18 -10.9656 2.00000
19 -10.7548 2.00000
20 -10.6697 2.00000
21 -10.5729 2.00000
22 -10.5292 2.00000
23 -10.0444 2.00000
24 -9.9238 2.00000
25 -9.7860 2.00000
26 -9.5723 2.00000
27 -9.4823 2.00000
28 -9.2744 2.00000
29 -9.1646 2.00000
30 -9.0738 2.00000
31 -8.5798 2.00000
32 -4.8837 1.11344
33 0.0565 -0.00000
34 0.8948 0.00000
35 0.9192 0.00000
36 1.5870 0.00000
37 1.9400 0.00000
38 2.1108 0.00000
39 2.3305 0.00000
40 2.4250 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6874 2.00000
2 -32.5067 2.00000
3 -31.7597 2.00000
4 -30.4412 2.00000
5 -30.3744 2.00000
6 -30.2059 2.00000
7 -30.1333 2.00000
8 -19.7986 2.00000
9 -17.5717 2.00000
10 -15.8913 2.00000
11 -14.7257 2.00000
12 -14.6276 2.00000
13 -14.2549 2.00000
14 -13.9745 2.00000
15 -13.8747 2.00000
16 -13.6676 2.00000
17 -11.8459 2.00000
18 -10.9674 2.00000
19 -10.7528 2.00000
20 -10.6767 2.00000
21 -10.5753 2.00000
22 -10.5299 2.00000
23 -10.0404 2.00000
24 -9.9227 2.00000
25 -9.7916 2.00000
26 -9.5700 2.00000
27 -9.4796 2.00000
28 -9.2882 2.00000
29 -9.1484 2.00000
30 -9.0816 2.00000
31 -8.5810 2.00000
32 -4.8558 0.87744
33 0.1426 -0.00000
34 0.6642 0.00000
35 1.2152 0.00000
36 1.3261 0.00000
37 1.4972 0.00000
38 2.1104 0.00000
39 2.3983 0.00000
40 2.6014 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6874 2.00000
2 -32.5072 2.00000
3 -31.7600 2.00000
4 -30.4413 2.00000
5 -30.3744 2.00000
6 -30.2055 2.00000
7 -30.1327 2.00000
8 -19.7982 2.00000
9 -17.5725 2.00000
10 -15.8906 2.00000
11 -14.7270 2.00000
12 -14.6282 2.00000
13 -14.2584 2.00000
14 -13.9717 2.00000
15 -13.8754 2.00000
16 -13.6671 2.00000
17 -11.8436 2.00000
18 -10.9662 2.00000
19 -10.7554 2.00000
20 -10.6703 2.00000
21 -10.5729 2.00000
22 -10.5293 2.00000
23 -10.0451 2.00000
24 -9.9239 2.00000
25 -9.7868 2.00000
26 -9.5730 2.00000
27 -9.4832 2.00000
28 -9.2747 2.00000
29 -9.1651 2.00000
30 -9.0742 2.00000
31 -8.5803 2.00000
32 -4.8845 1.11976
33 0.0563 -0.00000
34 0.9256 0.00000
35 1.2380 0.00000
36 1.3228 0.00000
37 1.4614 0.00000
38 1.7887 0.00000
39 2.4376 0.00000
40 2.7589 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6883 2.00000
2 -32.5078 2.00000
3 -31.7608 2.00000
4 -30.4425 2.00000
5 -30.3754 2.00000
6 -30.2064 2.00000
7 -30.1340 2.00000
8 -19.7986 2.00000
9 -17.5728 2.00000
10 -15.8907 2.00000
11 -14.7276 2.00000
12 -14.6285 2.00000
13 -14.2569 2.00000
14 -13.9729 2.00000
15 -13.8757 2.00000
16 -13.6673 2.00000
17 -11.8466 2.00000
18 -10.9678 2.00000
19 -10.7573 2.00000
20 -10.6774 2.00000
21 -10.5746 2.00000
22 -10.5295 2.00000
23 -10.0422 2.00000
24 -9.9243 2.00000
25 -9.7930 2.00000
26 -9.5714 2.00000
27 -9.4806 2.00000
28 -9.2901 2.00000
29 -9.1495 2.00000
30 -9.0819 2.00000
31 -8.5820 2.00000
32 -4.8582 0.89790
33 0.1333 -0.00000
34 0.8825 0.00000
35 1.3502 0.00000
36 1.3784 0.00000
37 1.6713 0.00000
38 1.9337 0.00000
39 2.2111 0.00000
40 2.5277 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6874 2.00000
2 -32.5068 2.00000
3 -31.7595 2.00000
4 -30.4412 2.00000
5 -30.3749 2.00000
6 -30.2049 2.00000
7 -30.1328 2.00000
8 -19.7983 2.00000
9 -17.5723 2.00000
10 -15.8901 2.00000
11 -14.7270 2.00000
12 -14.6279 2.00000
13 -14.2562 2.00000
14 -13.9724 2.00000
15 -13.8748 2.00000
16 -13.6668 2.00000
17 -11.8454 2.00000
18 -10.9666 2.00000
19 -10.7563 2.00000
20 -10.6764 2.00000
21 -10.5735 2.00000
22 -10.5279 2.00000
23 -10.0410 2.00000
24 -9.9234 2.00000
25 -9.7914 2.00000
26 -9.5695 2.00000
27 -9.4800 2.00000
28 -9.2891 2.00000
29 -9.1480 2.00000
30 -9.0804 2.00000
31 -8.5806 2.00000
32 -4.8567 0.88580
33 0.1228 -0.00000
34 0.9716 0.00000
35 1.4481 0.00000
36 1.5004 0.00000
37 1.6529 0.00000
38 1.7755 0.00000
39 1.9628 0.00000
40 2.1335 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
10.574 14.070 -0.004 0.006 -0.003 0.013 -0.017 0.009
14.070 18.722 -0.006 0.007 -0.004 0.017 -0.023 0.011
-0.004 -0.006 -4.698 -0.004 0.003 9.210 0.009 -0.006
0.006 0.007 -0.004 -4.698 -0.004 0.009 9.209 0.007
-0.003 -0.004 0.003 -0.004 -4.703 -0.006 0.007 9.219
0.013 0.017 9.210 0.009 -0.006 -20.215 -0.019 0.012
-0.017 -0.023 0.009 9.209 0.007 -0.019 -20.210 -0.014
0.009 0.011 -0.006 0.007 9.219 0.012 -0.014 -20.232
total augmentation occupancy for first ion, spin component: 1
7.602 -3.644 -0.061 0.146 -0.067 -0.029 0.049 -0.023
-3.644 1.970 0.110 -0.184 0.088 0.024 -0.036 0.018
-0.061 0.110 1.420 -0.098 0.038 0.133 0.002 -0.004
0.146 -0.184 -0.098 1.495 -0.056 0.002 0.138 0.003
-0.067 0.088 0.038 -0.056 1.405 -0.004 0.003 0.142
-0.029 0.024 0.133 0.002 -0.004 0.016 0.002 -0.001
0.049 -0.036 0.002 0.138 0.003 0.002 0.016 0.001
-0.023 0.018 -0.004 0.003 0.142 -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 -59.36327 483.05805 1128.26784 64.89895 -321.17058 -198.23087
Hartree 1400.10348 2010.80515 2561.14586 94.67172 -247.47483 -258.35286
E(xc) -329.72424 -329.79214 -329.71831 -0.15781 -0.19697 0.43120
Local -2213.01084 -3362.43221 -4556.43383 -170.09916 566.40015 485.01159
n-local -294.86468 -295.50305 -294.83388 -0.38419 0.02717 0.31669
augment 124.26161 123.33870 123.13289 1.31588 -0.54773 -3.52947
Kinetic 1340.77842 1338.20463 1336.54277 9.25957 3.15407 -25.15282
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9864387 -8.4877813 -8.0635890 -0.4950379 0.1912834 0.4934532
in kB -19.9932671 -21.2483292 -20.1864056 -1.2392788 0.4788594 1.2353117
external PRESSURE = -20.4760006 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
-----------------------------------------------------------------------------------------------
0.453E+02 -.803E+01 -.219E+02 -.424E+02 0.125E+02 0.160E+02 -.291E+01 -.441E+01 0.583E+01 -.303E-03 0.434E-04 -.759E-04
0.949E+01 -.875E+02 -.456E+02 -.264E+01 0.877E+02 0.539E+02 -.660E+01 -.156E+00 -.804E+01 -.418E-03 0.709E-04 -.988E-04
-.408E+02 -.295E+02 0.139E+02 0.333E+02 0.296E+02 -.113E+02 0.737E+01 -.176E+00 -.262E+01 -.712E-04 0.300E-04 0.238E-03
0.384E+03 -.219E+03 0.305E+03 -.424E+03 0.239E+03 -.344E+03 0.397E+02 -.200E+02 0.383E+02 -.199E-03 -.188E-04 0.625E-03
0.523E+03 -.128E+03 -.214E+03 -.574E+03 0.145E+03 0.232E+03 0.503E+02 -.171E+02 -.177E+02 -.365E-03 0.368E-04 -.179E-03
0.167E+03 0.493E+03 0.101E+03 -.174E+03 -.542E+03 -.120E+03 0.632E+01 0.484E+02 0.184E+02 -.523E-03 -.119E-03 0.302E-03
-.244E+03 -.436E+03 0.240E+03 0.259E+03 0.484E+03 -.264E+03 -.153E+02 -.474E+02 0.248E+02 0.178E-03 -.368E-04 0.407E-03
-.487E+03 0.565E+02 -.280E+03 0.526E+03 -.679E+02 0.319E+03 -.386E+02 0.114E+02 -.398E+02 0.379E-04 0.233E-03 -.329E-04
-.159E+03 0.340E+03 0.383E+03 0.162E+03 -.377E+03 -.419E+03 -.314E+01 0.377E+02 0.365E+02 0.147E-03 0.267E-03 0.533E-03
-.203E+03 0.639E+02 -.454E+03 0.236E+03 -.674E+02 0.500E+03 -.335E+02 0.358E+01 -.453E+02 -.445E-03 0.109E-03 -.631E-03
0.528E+01 -.215E+02 -.252E+02 -.594E+01 0.181E+02 0.257E+02 0.843E+00 0.437E+01 -.565E+00 -.764E-04 -.554E-05 -.148E-04
-.481E+01 -.353E+02 -.123E+02 0.547E+01 0.389E+02 0.120E+02 -.848E+00 -.446E+01 0.514E+00 -.687E-04 0.502E-04 -.118E-04
-----------------------------------------------------------------------------------------------
-.357E+01 -.117E+02 -.103E+02 0.136E-12 -.924E-13 0.131E-12 0.357E+01 0.117E+02 0.102E+02 -.211E-02 0.660E-03 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85050 3.38617 4.28408 0.032599 0.053643 -0.087116
4.39655 4.28086 3.21152 0.250127 -0.031090 0.300540
5.79313 4.21158 2.67316 -0.083577 -0.028704 -0.009397
3.49844 4.71187 2.33326 -0.214698 0.114206 -0.175569
2.63508 3.81427 4.69672 -0.133456 0.061275 -0.031595
3.68976 2.11056 3.79556 -0.068218 -0.220363 0.044910
6.14928 5.37132 2.06831 -0.039802 0.066367 -0.045116
6.69756 3.93065 3.63680 -0.003202 -0.046229 0.033811
5.86676 3.22346 1.71973 0.153739 -0.062017 -0.104870
4.66645 3.30722 5.35837 0.108796 0.018154 0.028522
4.58090 6.37393 4.36810 0.183683 0.948053 -0.084522
4.72686 7.14156 4.27866 -0.185992 -0.873294 0.130403
-----------------------------------------------------------------------------------
total drift: -0.001214 -0.018496 -0.010807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.0804148509 eV
energy without entropy= -60.0248011054 energy(sigma->0) = -60.06187694
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.651 1.304 0.113 2.068
2 0.680 1.391 0.053 2.124
3 0.651 1.303 0.113 2.067
4 1.482 3.710 0.014 5.206
5 1.483 3.725 0.012 5.220
6 1.485 3.715 0.011 5.211
7 1.483 3.724 0.012 5.219
8 1.483 3.725 0.012 5.220
9 1.485 3.715 0.011 5.211
10 1.483 3.725 0.012 5.220
11 0.151 0.001 0.000 0.152
12 0.149 0.001 0.000 0.150
--------------------------------------------------
tot 12.67 30.04 0.36 43.07
total amount of memory used by VASP MPI-rank0 65905. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1270. 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): 75.575
User time (sec): 69.819
System time (sec): 5.756
Elapsed time (sec): 77.114
Maximum memory used (kb): 636736.
Average memory used (kb): N/A
Minor page faults: 85405
Major page faults: 0
Voluntary context switches: 5841