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 2025.12.06 13:14:30
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 = 2
MAGMOM = -0.002 -0.001 0.001 2*0 0.001 -0.001 19*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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 Si 05Jan2001
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.445 0.335 0.547- 9 1.11 10 1.11 8 1.89 7 1.89
2 0.183 0.436 0.422- 14 1.10 13 1.10 12 1.10 7 1.89
3 0.389 0.636 0.529- 15 1.08 17 1.09 7 1.86
4 0.445 0.484 0.270- 20 1.10 19 1.10 18 1.10 7 1.89
5 0.720 0.480 0.589- 23 1.10 21 1.10 22 1.10 8 1.88
6 0.701 0.233 0.403- 25 1.10 26 1.10 24 1.10 8 1.89
7 0.368 0.473 0.442- 3 1.86 4 1.89 1 1.89 2 1.89
8 0.633 0.316 0.558- 11 1.50 5 1.88 6 1.89 1 1.89
9 0.406 0.349 0.650- 1 1.11
10 0.404 0.239 0.513- 1 1.11
11 0.663 0.225 0.674- 8 1.50
12 0.168 0.338 0.374- 2 1.10
13 0.135 0.513 0.359- 2 1.10
14 0.132 0.435 0.519- 2 1.10
15 0.395 0.729 0.476- 3 1.08
16 0.655 0.815 0.546-
17 0.381 0.644 0.637- 3 1.09
18 0.392 0.558 0.209- 4 1.10
19 0.440 0.388 0.217- 4 1.10
20 0.551 0.514 0.274- 4 1.10
21 0.701 0.551 0.507- 5 1.10
22 0.829 0.465 0.597- 5 1.10
23 0.685 0.527 0.682- 5 1.10
24 0.810 0.221 0.411- 6 1.10
25 0.680 0.292 0.312- 6 1.10
26 0.657 0.133 0.389- 6 1.10
27 0.703 0.902 0.549-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.445040640 0.335155480 0.547305370
0.183470320 0.436385430 0.421970870
0.389344410 0.635528730 0.529279300
0.445364580 0.483985970 0.270154040
0.719772950 0.479952070 0.588990850
0.700909180 0.233070540 0.402949440
0.368370750 0.472613610 0.442177300
0.632590850 0.315808680 0.557968650
0.406461870 0.348786480 0.649988390
0.403953450 0.238524530 0.512727760
0.663048050 0.225144850 0.673923060
0.168340430 0.338180080 0.374329250
0.134742790 0.512510780 0.359137430
0.132280530 0.435132630 0.519405050
0.394506200 0.729141460 0.476284110
0.655158680 0.814902370 0.545933100
0.381268780 0.644142570 0.637400540
0.391734490 0.558390300 0.209190670
0.440091920 0.387575570 0.217256680
0.551026630 0.514396380 0.274362680
0.701448240 0.551367890 0.507250120
0.828574260 0.465157860 0.597096990
0.685152560 0.526774840 0.682354000
0.810035550 0.220601500 0.410813110
0.680265320 0.291794960 0.312198920
0.656955970 0.133087510 0.389021590
0.702720460 0.902144790 0.548637750
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
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
----------------------------------------------------------------------------------------
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 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 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 = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1203 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 6 2 19
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 = 2 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 16.31 16.31*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 28.09 1.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 51.0000 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. = 37.04 249.94
Fermi-wavevector in a.u.,A,eV,Ry = 0.607107 1.147265 5.014812 0.368578
Thomas-Fermi vector in A = 1.661446
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
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 14
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
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 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.44504064 0.33515548 0.54730537
0.18347032 0.43638543 0.42197087
0.38934441 0.63552873 0.52927930
0.44536458 0.48398597 0.27015404
0.71977295 0.47995207 0.58899085
0.70090918 0.23307054 0.40294944
0.36837075 0.47261361 0.44217730
0.63259085 0.31580868 0.55796865
0.40646187 0.34878648 0.64998839
0.40395345 0.23852453 0.51272776
0.66304805 0.22514485 0.67392306
0.16834043 0.33818008 0.37432925
0.13474279 0.51251078 0.35913743
0.13228053 0.43513263 0.51940505
0.39450620 0.72914146 0.47628411
0.65515868 0.81490237 0.54593310
0.38126878 0.64414257 0.63740054
0.39173449 0.55839030 0.20919067
0.44009192 0.38757557 0.21725668
0.55102663 0.51439638 0.27436268
0.70144824 0.55136789 0.50725012
0.82857426 0.46515786 0.59709699
0.68515256 0.52677484 0.68235400
0.81003555 0.22060150 0.41081311
0.68026532 0.29179496 0.31219892
0.65695597 0.13308751 0.38902159
0.70272046 0.90214479 0.54863775
position of ions in cartesian coordinates (Angst):
4.45040640 3.35155480 5.47305370
1.83470320 4.36385430 4.21970870
3.89344410 6.35528730 5.29279300
4.45364580 4.83985970 2.70154040
7.19772950 4.79952070 5.88990850
7.00909180 2.33070540 4.02949440
3.68370750 4.72613610 4.42177300
6.32590850 3.15808680 5.57968650
4.06461870 3.48786480 6.49988390
4.03953450 2.38524530 5.12727760
6.63048050 2.25144850 6.73923060
1.68340430 3.38180080 3.74329250
1.34742790 5.12510780 3.59137430
1.32280530 4.35132630 5.19405050
3.94506200 7.29141460 4.76284110
6.55158680 8.14902370 5.45933100
3.81268780 6.44142570 6.37400540
3.91734490 5.58390300 2.09190670
4.40091920 3.87575570 2.17256680
5.51026630 5.14396380 2.74362680
7.01448240 5.51367890 5.07250120
8.28574260 4.65157860 5.97096990
6.85152560 5.26774840 6.82354000
8.10035550 2.20601500 4.10813110
6.80265320 2.91794960 3.12198920
6.56955970 1.33087510 3.89021590
7.02720460 9.02144790 5.48637750
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 120651. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2001. kBytes
fftplans : 9085. kBytes
grid : 32440. kBytes
one-center: 165. kBytes
wavefun : 46960. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 51.0000000 magnetization 0.1050000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1133
Maximum index for augmentation-charges 1028 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2533255E+03 (-0.1421934E+04)
number of electron 51.0000000 magnetization 0.1050000
augmentation part 51.0000000 magnetization 0.1050000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -1935.28180803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.38456197
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.00834724
eigenvalues EBANDS = -317.31431675
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.32552345 eV
energy without entropy = 253.33387068 energy(sigma->0) = 253.32830586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3359238E+03 (-0.3272207E+03)
number of electron 51.0000000 magnetization 0.1050000
augmentation part 51.0000000 magnetization 0.1050000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -1935.28180803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.38456197
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.00972633
eigenvalues EBANDS = -653.23678731
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.59832621 eV
energy without entropy = -82.58859988 energy(sigma->0) = -82.59508410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6413004E+02 (-0.6381081E+02)
number of electron 51.0000000 magnetization 0.1050000
augmentation part 51.0000000 magnetization 0.1050000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -1935.28180803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.38456197
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.05091681
eigenvalues EBANDS = -717.32563954
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.72836892 eV
energy without entropy = -146.67745211 energy(sigma->0) = -146.71139665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3485071E+01 (-0.3470466E+01)
number of electron 51.0000000 magnetization 0.1050000
augmentation part 51.0000000 magnetization 0.1050000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -1935.28180803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.38456197
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.05634721
eigenvalues EBANDS = -720.80527995
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.21343973 eV
energy without entropy = -150.15709252 energy(sigma->0) = -150.19465733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1109848E+00 (-0.1108554E+00)
number of electron 51.0000002 magnetization 0.0618550
augmentation part 0.8023406 magnetization 0.0528027
Broyden mixing:
rms(total) = 0.21272E+01 rms(broyden)= 0.21268E+01
rms(prec ) = 0.29435E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -1935.28180803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.38456197
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.05641246
eigenvalues EBANDS = -720.91619951
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.32442453 eV
energy without entropy = -150.26801208 energy(sigma->0) = -150.30562038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1492599E+02 (-0.3530377E+01)
number of electron 51.0000005 magnetization 0.0885149
augmentation part 0.5864786 magnetization -0.0118882
Broyden mixing:
rms(total) = 0.10240E+01 rms(broyden)= 0.10239E+01
rms(prec ) = 0.12918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
1.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2035.96802972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.72695677
PAW double counting = 1865.04327919 -1834.37559664
entropy T*S EENTRO = -0.05575028
eigenvalues EBANDS = -610.71326872
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.39843731 eV
energy without entropy = -135.34268703 energy(sigma->0) = -135.37985388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1968404E+01 (-0.6458451E+00)
number of electron 51.0000006 magnetization 0.7131234
augmentation part 0.5177285 magnetization -0.2055513
Broyden mixing:
rms(total) = 0.60375E+00 rms(broyden)= 0.60319E+00
rms(prec ) = 0.70981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
0.8648 1.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2093.38130439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.72249096
PAW double counting = 3060.80641975 -3030.43390529
entropy T*S EENTRO = 0.00524719
eigenvalues EBANDS = -555.09295317
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.43003286 eV
energy without entropy = -133.43528005 energy(sigma->0) = -133.43178193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1193340E+01 (-0.4156023E+00)
number of electron 51.0000005 magnetization 0.9955713
augmentation part 0.5318506 magnetization 0.0452339
Broyden mixing:
rms(total) = 0.29044E+00 rms(broyden)= 0.29029E+00
rms(prec ) = 0.35569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
2.0779 1.3611 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2114.56104281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.18966792
PAW double counting = 3633.78029468 -3603.35740220
entropy T*S EENTRO = 0.00580269
eigenvalues EBANDS = -535.23798498
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.23669260 eV
energy without entropy = -132.24249529 energy(sigma->0) = -132.23862683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.4872608E+00 (-0.6716925E-01)
number of electron 51.0000005 magnetization 0.9993464
augmentation part 0.5336209 magnetization 0.0484424
Broyden mixing:
rms(total) = 0.14470E+00 rms(broyden)= 0.14468E+00
rms(prec ) = 0.19056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
2.2223 1.3205 0.6969 0.6969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2130.84913843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.99214855
PAW double counting = 3947.45131643 -3917.05727875
entropy T*S EENTRO = 0.00580311
eigenvalues EBANDS = -520.21077640
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.72395340 eV
energy without entropy = -132.72975651 energy(sigma->0) = -132.72588777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3430186E+00 (-0.4848995E-01)
number of electron 51.0000005 magnetization 0.9960680
augmentation part 0.5289524 magnetization 0.0429451
Broyden mixing:
rms(total) = 0.68168E-01 rms(broyden)= 0.68166E-01
rms(prec ) = 0.11623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
2.2351 1.3429 0.8932 0.8932 0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2136.52878006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.00256891
PAW double counting = 3969.22892748 -3938.82856858
entropy T*S EENTRO = 0.00580347
eigenvalues EBANDS = -514.89089526
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.06697195 eV
energy without entropy = -133.07277542 energy(sigma->0) = -133.06890644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1309872E-01 (-0.5523438E-02)
number of electron 51.0000006 magnetization 1.0061205
augmentation part 0.5253969 magnetization 0.0517994
Broyden mixing:
rms(total) = 0.32108E-01 rms(broyden)= 0.32098E-01
rms(prec ) = 0.79475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
1.9747 1.9747 1.0246 1.0246 0.7067 0.7067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2140.64428224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.07164703
PAW double counting = 3952.43795093 -3922.02718333
entropy T*S EENTRO = 0.00580326
eigenvalues EBANDS = -510.86797842
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.08007067 eV
energy without entropy = -133.08587393 energy(sigma->0) = -133.08200509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1018941E-01 (-0.2312299E-02)
number of electron 51.0000006 magnetization 1.0093862
augmentation part 0.5246774 magnetization 0.0544117
Broyden mixing:
rms(total) = 0.33127E-01 rms(broyden)= 0.33123E-01
rms(prec ) = 0.53066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
2.3896 2.3896 1.0797 1.0017 1.0017 0.6535 0.6535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2147.11762322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.22899494
PAW double counting = 3914.27415485 -3883.82691715
entropy T*S EENTRO = 0.00580324
eigenvalues EBANDS = -504.57826600
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.06988126 eV
energy without entropy = -133.07568449 energy(sigma->0) = -133.07181567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.5266496E-02 (-0.8950325E-03)
number of electron 51.0000006 magnetization 1.0022809
augmentation part 0.5243796 magnetization 0.0473140
Broyden mixing:
rms(total) = 0.19341E-01 rms(broyden)= 0.19340E-01
rms(prec ) = 0.33321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
2.6564 2.6564 1.2143 1.0901 1.0901 0.7325 0.7325 0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2150.77579929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34209924
PAW double counting = 3903.44871386 -3872.99453097
entropy T*S EENTRO = 0.00580335
eigenvalues EBANDS = -501.04540603
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.07514775 eV
energy without entropy = -133.08095110 energy(sigma->0) = -133.07708220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1011242E-01 (-0.5353068E-03)
number of electron 51.0000006 magnetization 0.9981253
augmentation part 0.5243648 magnetization 0.0434035
Broyden mixing:
rms(total) = 0.87732E-02 rms(broyden)= 0.87722E-02
rms(prec ) = 0.19305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
3.4492 2.5254 1.2061 1.2061 1.0802 1.0802 0.7662 0.7094 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2152.83346860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.37793097
PAW double counting = 3891.91861510 -3861.46456958
entropy T*S EENTRO = 0.00580349
eigenvalues EBANDS = -499.03354363
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.08526017 eV
energy without entropy = -133.09106366 energy(sigma->0) = -133.08719467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5668255E-02 (-0.1777705E-03)
number of electron 51.0000006 magnetization 0.9993259
augmentation part 0.5247153 magnetization 0.0447914
Broyden mixing:
rms(total) = 0.62815E-02 rms(broyden)= 0.62803E-02
rms(prec ) = 0.12115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
4.3818 2.4339 1.9372 1.3378 1.0653 1.0653 0.7806 0.7806 0.6711 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2153.77936140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.37322646
PAW double counting = 3886.77539363 -3856.32277879
entropy T*S EENTRO = 0.00580356
eigenvalues EBANDS = -498.08718398
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.09092843 eV
energy without entropy = -133.09673198 energy(sigma->0) = -133.09286295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.3398547E-02 (-0.4677206E-04)
number of electron 51.0000006 magnetization 0.9994194
augmentation part 0.5248183 magnetization 0.0449653
Broyden mixing:
rms(total) = 0.45690E-02 rms(broyden)= 0.45687E-02
rms(prec ) = 0.77147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
5.0466 2.4393 2.4393 1.1647 1.1647 1.2127 0.9472 0.9472 0.6896 0.6896
0.6085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2154.28426627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.37262351
PAW double counting = 3891.83426095 -3861.38360970
entropy T*S EENTRO = 0.00580358
eigenvalues EBANDS = -497.58311114
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.09432697 eV
energy without entropy = -133.10013056 energy(sigma->0) = -133.09626150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.3844496E-02 (-0.4470581E-04)
number of electron 51.0000006 magnetization 0.9992555
augmentation part 0.5246771 magnetization 0.0447909
Broyden mixing:
rms(total) = 0.26497E-02 rms(broyden)= 0.26496E-02
rms(prec ) = 0.42025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
5.8963 2.7298 2.5380 1.3779 1.3779 1.0130 1.0130 1.0708 0.7353 0.7353
0.6246 0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2154.54000480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.36763545
PAW double counting = 3896.37842306 -3865.92868917
entropy T*S EENTRO = 0.00580356
eigenvalues EBANDS = -497.32531166
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.09817147 eV
energy without entropy = -133.10397503 energy(sigma->0) = -133.10010599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1737782E-02 (-0.2053886E-04)
number of electron 51.0000006 magnetization 0.9999413
augmentation part 0.5245852 magnetization 0.0454400
Broyden mixing:
rms(total) = 0.13226E-02 rms(broyden)= 0.13225E-02
rms(prec ) = 0.24552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6873
6.5077 3.0981 2.3951 1.7144 1.2950 1.2950 1.0437 1.0437 0.7872 0.7872
0.7187 0.6247 0.6247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2154.49411618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35989187
PAW double counting = 3896.99035931 -3866.54064103
entropy T*S EENTRO = 0.00580353
eigenvalues EBANDS = -497.36517885
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.09990925 eV
energy without entropy = -133.10571278 energy(sigma->0) = -133.10184376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.9525204E-03 (-0.1087825E-04)
number of electron 51.0000006 magnetization 1.0002763
augmentation part 0.5245587 magnetization 0.0457508
Broyden mixing:
rms(total) = 0.96960E-03 rms(broyden)= 0.96943E-03
rms(prec ) = 0.14042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7393
7.0638 3.4986 2.2713 2.2713 1.3666 1.3666 1.0399 1.0399 0.9921 0.7583
0.7583 0.6826 0.6203 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2154.45280072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35614964
PAW double counting = 3897.50049291 -3867.05017074
entropy T*S EENTRO = 0.00580352
eigenvalues EBANDS = -497.40430846
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.10086177 eV
energy without entropy = -133.10666529 energy(sigma->0) = -133.10279628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.3031187E-03 (-0.2171808E-05)
number of electron 51.0000006 magnetization 1.0000851
augmentation part 0.5245591 magnetization 0.0455571
Broyden mixing:
rms(total) = 0.54203E-03 rms(broyden)= 0.54197E-03
rms(prec ) = 0.82148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
7.3343 3.8105 2.3778 2.3778 1.3750 1.3750 1.2150 1.0386 1.0386 0.8109
0.8109 0.6943 0.6943 0.6149 0.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2154.46991387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35736018
PAW double counting = 3897.50250160 -3867.05194866
entropy T*S EENTRO = 0.00580352
eigenvalues EBANDS = -497.38893975
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.10116489 eV
energy without entropy = -133.10696841 energy(sigma->0) = -133.10309940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1503523E-03 (-0.8745497E-06)
number of electron 51.0000006 magnetization 0.9999524
augmentation part 0.5245551 magnetization 0.0454244
Broyden mixing:
rms(total) = 0.32747E-03 rms(broyden)= 0.32745E-03
rms(prec ) = 0.49066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7928
7.5918 4.1779 2.5261 2.5261 1.5234 1.5234 1.4598 1.0606 1.0606 0.9804
0.8906 0.7386 0.7386 0.6488 0.6193 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2154.47006517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35764233
PAW double counting = 3897.09267632 -3866.64211170
entropy T*S EENTRO = 0.00580351
eigenvalues EBANDS = -497.38923263
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.10131524 eV
energy without entropy = -133.10711875 energy(sigma->0) = -133.10324975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1090465E-03 (-0.1326390E-05)
number of electron 51.0000006 magnetization 1.0000159
augmentation part 0.5245566 magnetization 0.0454900
Broyden mixing:
rms(total) = 0.16159E-03 rms(broyden)= 0.16155E-03
rms(prec ) = 0.24560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8005
7.7954 4.6065 2.7359 2.5856 1.8531 1.3399 1.3399 1.1653 1.0476 1.0476
0.9513 0.7727 0.7727 0.7096 0.6206 0.6206 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2154.46342901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35774589
PAW double counting = 3896.67342641 -3866.22282579
entropy T*S EENTRO = 0.00580351
eigenvalues EBANDS = -497.39611739
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.10142429 eV
energy without entropy = -133.10722780 energy(sigma->0) = -133.10335879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1705645E-04 (-0.1829731E-06)
number of electron 51.0000006 magnetization 1.0000052
augmentation part 0.5245609 magnetization 0.0454808
Broyden mixing:
rms(total) = 0.98144E-04 rms(broyden)= 0.98121E-04
rms(prec ) = 0.15518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7868
7.8401 4.7698 2.8564 2.5302 1.9880 1.3261 1.3261 1.2011 1.2011 1.0541
1.0541 0.9187 0.7585 0.7585 0.7001 0.6265 0.6265 0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2154.46405465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35796310
PAW double counting = 3896.64661519 -3866.19602637
entropy T*S EENTRO = 0.00580351
eigenvalues EBANDS = -497.39571421
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.10144135 eV
energy without entropy = -133.10724485 energy(sigma->0) = -133.10337585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1011895E-04 (-0.1214338E-06)
number of electron 51.0000006 magnetization 0.9999753
augmentation part 0.5245647 magnetization 0.0454515
Broyden mixing:
rms(total) = 0.73306E-04 rms(broyden)= 0.73298E-04
rms(prec ) = 0.10224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7982
7.8895 4.9928 3.0130 2.5394 2.2204 1.4838 1.4838 1.2892 1.2892 1.0417
1.0417 0.9880 0.8034 0.8034 0.7086 0.7086 0.6181 0.6256 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2154.46313067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35790388
PAW double counting = 3896.61047849 -3866.15991125
entropy T*S EENTRO = 0.00580351
eigenvalues EBANDS = -497.39656752
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.10145147 eV
energy without entropy = -133.10725497 energy(sigma->0) = -133.10338597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.4866339E-05 (-0.5497604E-07)
number of electron 51.0000006 magnetization 0.9999753
augmentation part 0.5245647 magnetization 0.0454515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1036.45183585
-Hartree energ DENC = -2154.46293145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35783582
PAW double counting = 3896.60812901 -3866.15758776
entropy T*S EENTRO = 0.00580351
eigenvalues EBANDS = -497.39667755
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.10145633 eV
energy without entropy = -133.10725984 energy(sigma->0) = -133.10339083
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -56.7641 2 -56.8868 3 -57.1694 4 -56.9049 5 -56.8383
6 -56.8449 7 -91.7144 8 -91.6549 9 -40.7601 10 -40.7507
11 -38.9127 12 -40.6462 13 -40.6063 14 -40.6159 15 -41.0440
16 -39.7509 17 -40.9528 18 -40.6724 19 -40.6764 20 -40.6690
21 -40.5947 22 -40.5846 23 -40.5785 24 -40.5958 25 -40.5996
26 -40.6002 27 -39.7372
E-fermi : -4.0833 XC(G=0): -2.8453 alpha+bet : -1.6057
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -16.7344 1.00000
2 -16.1830 1.00000
3 -15.5813 1.00000
4 -15.5189 1.00000
5 -15.3765 1.00000
6 -15.2512 1.00000
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32 1.5060 0.00000
33 1.5533 0.00000
34 1.8123 0.00000
35 1.8208 0.00000
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37 2.1612 0.00000
38 2.2466 0.00000
39 2.3348 0.00000
40 2.4511 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -15.5809 1.00000
4 -15.5220 1.00000
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6 -15.2509 1.00000
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19 -8.0200 1.00000
20 -7.0364 1.00000
21 -6.5966 1.00000
22 -6.3219 1.00000
23 -6.1025 1.00000
24 -5.8990 1.00000
25 -5.7126 1.00000
26 -4.2559 1.00445
27 0.1366 -0.00000
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32 1.4789 0.00000
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34 1.7661 0.00000
35 1.9254 0.00000
36 1.9816 0.00000
37 2.1110 0.00000
38 2.1833 0.00000
39 2.3510 0.00000
40 2.3748 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -16.7344 1.00000
2 -16.1831 1.00000
3 -15.5815 1.00000
4 -15.5194 1.00000
5 -15.3766 1.00000
6 -15.2514 1.00000
7 -10.6002 1.00000
8 -10.0901 1.00000
9 -9.2875 1.00000
10 -9.1426 1.00000
11 -9.0138 1.00000
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13 -8.6396 1.00000
14 -8.5428 1.00000
15 -8.4149 1.00000
16 -8.2617 1.00000
17 -8.2068 1.00000
18 -8.1361 1.00000
19 -8.0224 1.00000
20 -7.0604 1.00000
21 -6.6119 1.00000
22 -6.3382 1.00000
23 -6.0960 1.00000
24 -5.8686 1.00000
25 -5.7158 1.00000
26 -4.2478 0.99554
27 0.0546 -0.00000
28 0.5046 -0.00000
29 0.6864 -0.00000
30 1.2619 0.00000
31 1.3903 0.00000
32 1.4269 0.00000
33 1.4925 0.00000
34 1.5759 0.00000
35 1.8080 0.00000
36 1.9504 0.00000
37 2.0012 0.00000
38 2.2950 0.00000
39 2.3717 0.00000
40 2.5431 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -16.7345 1.00000
2 -16.1831 1.00000
3 -15.5816 1.00000
4 -15.5190 1.00000
5 -15.3767 1.00000
6 -15.2514 1.00000
7 -10.6002 1.00000
8 -10.0906 1.00000
9 -9.2909 1.00000
10 -9.1389 1.00000
11 -9.0059 1.00000
12 -8.7834 1.00000
13 -8.6301 1.00000
14 -8.5423 1.00000
15 -8.4417 1.00000
16 -8.2805 1.00000
17 -8.2277 1.00000
18 -8.0795 1.00000
19 -8.0195 1.00000
20 -7.0589 1.00000
21 -6.6099 1.00000
22 -6.3372 1.00000
23 -6.1026 1.00000
24 -5.8671 1.00000
25 -5.7089 1.00000
26 -4.2500 0.99811
27 0.1947 -0.00000
28 0.3869 -0.00000
29 0.4512 -0.00000
30 1.0935 -0.00000
31 1.4424 0.00000
32 1.5334 0.00000
33 1.6064 0.00000
34 1.7022 0.00000
35 1.7733 0.00000
36 1.7896 0.00000
37 1.9829 0.00000
38 2.1665 0.00000
39 2.3173 0.00000
40 2.4303 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -16.7314 1.00000
2 -16.1902 1.00000
3 -15.5809 1.00000
4 -15.5223 1.00000
5 -15.3694 1.00000
6 -15.2509 1.00000
7 -10.6069 1.00000
8 -10.0844 1.00000
9 -9.2929 1.00000
10 -9.1489 1.00000
11 -9.0281 1.00000
12 -8.7576 1.00000
13 -8.6244 1.00000
14 -8.5227 1.00000
15 -8.4072 1.00000
16 -8.2874 1.00000
17 -8.2106 1.00000
18 -8.1419 1.00000
19 -8.0351 1.00000
20 -7.0381 1.00000
21 -6.5986 1.00000
22 -6.3244 1.00000
23 -6.0958 1.00000
24 -5.9003 1.00000
25 -5.7194 1.00000
26 -4.2540 1.00250
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28 0.4911 -0.00000
29 0.6362 -0.00000
30 0.8632 -0.00000
31 1.0897 -0.00000
32 1.5153 0.00000
33 1.6469 0.00000
34 1.6604 0.00000
35 1.8328 0.00000
36 1.9860 0.00000
37 2.1637 0.00000
38 2.2311 0.00000
39 2.3386 0.00000
40 2.3841 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -16.7343 1.00000
2 -16.1831 1.00000
3 -15.5816 1.00000
4 -15.5194 1.00000
5 -15.3766 1.00000
6 -15.2513 1.00000
7 -10.6001 1.00000
8 -10.0898 1.00000
9 -9.2872 1.00000
10 -9.1428 1.00000
11 -9.0141 1.00000
12 -8.7743 1.00000
13 -8.6397 1.00000
14 -8.5428 1.00000
15 -8.4144 1.00000
16 -8.2617 1.00000
17 -8.2068 1.00000
18 -8.1359 1.00000
19 -8.0222 1.00000
20 -7.0601 1.00000
21 -6.6119 1.00000
22 -6.3399 1.00000
23 -6.0958 1.00000
24 -5.8689 1.00000
25 -5.7156 1.00000
26 -4.2476 0.99540
27 0.2679 -0.00000
28 0.5737 -0.00000
29 0.7175 -0.00000
30 0.8038 -0.00000
31 0.8735 -0.00000
32 1.5769 0.00000
33 1.6018 0.00000
34 1.7488 0.00000
35 1.8259 0.00000
36 1.8805 0.00000
37 2.0024 0.00000
38 2.2409 0.00000
39 2.2680 0.00000
40 2.5705 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -16.7315 1.00000
2 -16.1902 1.00000
3 -15.5809 1.00000
4 -15.5220 1.00000
5 -15.3695 1.00000
6 -15.2509 1.00000
7 -10.6071 1.00000
8 -10.0849 1.00000
9 -9.2964 1.00000
10 -9.1447 1.00000
11 -9.0213 1.00000
12 -8.7669 1.00000
13 -8.6161 1.00000
14 -8.5179 1.00000
15 -8.4366 1.00000
16 -8.2938 1.00000
17 -8.2391 1.00000
18 -8.1019 1.00000
19 -8.0200 1.00000
20 -7.0361 1.00000
21 -6.5968 1.00000
22 -6.3233 1.00000
23 -6.1025 1.00000
24 -5.8993 1.00000
25 -5.7123 1.00000
26 -4.2558 1.00432
27 0.3175 -0.00000
28 0.5293 -0.00000
29 0.6007 -0.00000
30 0.7638 -0.00000
31 0.8364 -0.00000
32 1.5006 0.00000
33 1.6237 0.00000
34 1.7507 0.00000
35 1.8299 0.00000
36 1.9238 0.00000
37 2.1856 0.00000
38 2.2755 0.00000
39 2.3559 0.00000
40 2.5479 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -16.7313 1.00000
2 -16.1901 1.00000
3 -15.5808 1.00000
4 -15.5222 1.00000
5 -15.3693 1.00000
6 -15.2508 1.00000
7 -10.6068 1.00000
8 -10.0841 1.00000
9 -9.2923 1.00000
10 -9.1487 1.00000
11 -9.0280 1.00000
12 -8.7573 1.00000
13 -8.6239 1.00000
14 -8.5223 1.00000
15 -8.4066 1.00000
16 -8.2871 1.00000
17 -8.2100 1.00000
18 -8.1415 1.00000
19 -8.0347 1.00000
20 -7.0375 1.00000
21 -6.5986 1.00000
22 -6.3256 1.00000
23 -6.0953 1.00000
24 -5.9004 1.00000
25 -5.7189 1.00000
26 -4.2535 1.00197
27 0.3952 -0.00000
28 0.7797 -0.00000
29 0.8077 -0.00000
30 0.8329 -0.00000
31 0.9673 -0.00000
32 1.0351 -0.00000
33 1.1958 -0.00000
34 1.2979 0.00000
35 1.4749 0.00000
36 2.1664 0.00000
37 2.3324 0.00000
38 2.5293 0.00000
39 2.5893 0.00000
40 2.6687 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -16.6532 1.00000
2 -16.1460 1.00000
3 -15.5637 1.00000
4 -15.5076 1.00000
5 -15.3235 1.00000
6 -14.5256 1.00000
7 -10.5716 1.00000
8 -10.0276 1.00000
9 -9.1827 1.00000
10 -9.1154 1.00000
11 -8.9527 1.00000
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13 -8.6208 1.00000
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15 -8.4169 1.00000
16 -8.2545 1.00000
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18 -8.0717 1.00000
19 -8.0077 1.00000
20 -7.0051 1.00000
21 -6.4206 1.00000
22 -6.2644 1.00000
23 -6.0951 1.00000
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25 -5.6256 1.00000
26 -2.1013 -0.00000
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31 1.2355 -0.00000
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34 1.8264 0.00000
35 1.8470 0.00000
36 2.0257 0.00000
37 2.1842 0.00000
38 2.2754 0.00000
39 2.3669 0.00000
40 2.4884 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -16.6498 1.00000
2 -16.1540 1.00000
3 -15.5635 1.00000
4 -15.5101 1.00000
5 -15.3159 1.00000
6 -14.5260 1.00000
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8 -10.0223 1.00000
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38 2.2269 0.00000
39 2.3680 0.00000
40 2.4074 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -16.6532 1.00000
2 -16.1461 1.00000
3 -15.5639 1.00000
4 -15.5080 1.00000
5 -15.3236 1.00000
6 -14.5259 1.00000
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35 1.8928 0.00000
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37 2.0179 0.00000
38 2.3375 0.00000
39 2.4171 0.00000
40 2.5768 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -16.1462 1.00000
3 -15.5639 1.00000
4 -15.5077 1.00000
5 -15.3237 1.00000
6 -14.5258 1.00000
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10 -9.1160 1.00000
11 -8.9533 1.00000
12 -8.7756 1.00000
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14 -8.4935 1.00000
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16 -8.2548 1.00000
17 -8.2181 1.00000
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20 -7.0052 1.00000
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22 -6.2667 1.00000
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24 -5.8314 1.00000
25 -5.6259 1.00000
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40 2.4627 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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2 -16.1540 1.00000
3 -15.5635 1.00000
4 -15.5104 1.00000
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22 -6.2649 1.00000
23 -6.0873 1.00000
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25 -5.6415 1.00000
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31 1.1305 -0.00000
32 1.5263 0.00000
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34 1.6790 0.00000
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36 2.0204 0.00000
37 2.1980 0.00000
38 2.2885 0.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -16.6532 1.00000
2 -16.1461 1.00000
3 -15.5639 1.00000
4 -15.5080 1.00000
5 -15.3236 1.00000
6 -14.5259 1.00000
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16 -8.2426 1.00000
17 -8.1982 1.00000
18 -8.1201 1.00000
19 -8.0144 1.00000
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21 -6.4221 1.00000
22 -6.2692 1.00000
23 -6.0888 1.00000
24 -5.8352 1.00000
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32 1.5992 0.00000
33 1.6414 0.00000
34 1.7759 0.00000
35 1.8619 0.00000
36 1.9052 0.00000
37 2.0361 0.00000
38 2.2774 0.00000
39 2.3204 0.00000
40 2.6051 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -16.6497 1.00000
2 -16.1540 1.00000
3 -15.5635 1.00000
4 -15.5101 1.00000
5 -15.3159 1.00000
6 -14.5260 1.00000
7 -10.5783 1.00000
8 -10.0220 1.00000
9 -9.1906 1.00000
10 -9.1267 1.00000
11 -8.9606 1.00000
12 -8.7606 1.00000
13 -8.6061 1.00000
14 -8.4668 1.00000
15 -8.4132 1.00000
16 -8.2660 1.00000
17 -8.2313 1.00000
18 -8.0948 1.00000
19 -8.0085 1.00000
20 -6.9843 1.00000
21 -6.3960 1.00000
22 -6.2640 1.00000
23 -6.0943 1.00000
24 -5.8599 1.00000
25 -5.6371 1.00000
26 -2.1072 -0.00000
27 0.3681 -0.00000
28 0.5407 -0.00000
29 0.6513 -0.00000
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31 0.8620 -0.00000
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35 1.8423 0.00000
36 1.9586 0.00000
37 2.2226 0.00000
38 2.3274 0.00000
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40 2.5620 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -16.6495 1.00000
2 -16.1539 1.00000
3 -15.5634 1.00000
4 -15.5103 1.00000
5 -15.3158 1.00000
6 -14.5260 1.00000
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35 1.5210 0.00000
36 2.2138 0.00000
37 2.3715 0.00000
38 2.5458 0.00000
39 2.6319 0.00000
40 2.6949 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.129 13.468 -0.002 0.002 -0.002 0.007 -0.006 0.008
13.468 17.907 -0.003 0.003 -0.003 0.010 -0.008 0.010
-0.002 -0.003 -4.271 -0.003 -0.001 8.360 0.005 0.002
0.002 0.003 -0.003 -4.272 0.001 0.005 8.362 -0.002
-0.002 -0.003 -0.001 0.001 -4.267 0.002 -0.002 8.353
0.007 0.010 8.360 0.005 0.002 -18.494 -0.010 -0.004
-0.006 -0.008 0.005 8.362 -0.002 -0.010 -18.497 0.004
0.008 0.010 0.002 -0.002 8.353 -0.004 0.004 -18.480
pseudopotential strength for first ion, spin component: 2
10.128 13.466 -0.003 0.002 -0.002 0.008 -0.007 0.007
13.466 17.904 -0.003 0.003 -0.003 0.011 -0.009 0.010
-0.003 -0.003 -4.270 -0.003 -0.001 8.359 0.006 0.003
0.002 0.003 -0.003 -4.272 0.001 0.006 8.361 -0.002
-0.002 -0.003 -0.001 0.001 -4.267 0.003 -0.002 8.353
0.008 0.011 8.359 0.006 0.003 -18.493 -0.012 -0.005
-0.007 -0.009 0.006 8.361 -0.002 -0.012 -18.497 0.004
0.007 0.010 0.003 -0.002 8.353 -0.005 0.004 -18.482
total augmentation occupancy for first ion, spin component: 1
7.044 -2.953 -0.171 0.143 -0.165 -0.026 0.022 -0.025
-2.953 1.266 0.132 -0.110 0.127 0.015 -0.012 0.014
-0.171 0.132 1.568 0.003 -0.001 0.129 0.007 0.003
0.143 -0.110 0.003 1.569 -0.000 0.007 0.132 -0.002
-0.165 0.127 -0.001 -0.000 1.570 0.003 -0.002 0.121
-0.026 0.015 0.129 0.007 0.003 0.011 0.001 0.000
0.022 -0.012 0.007 0.132 -0.002 0.001 0.011 -0.000
-0.025 0.014 0.003 -0.002 0.121 0.000 -0.000 0.010
total augmentation occupancy for first ion, spin component: 2
0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 0.001 0.003 -0.002 -0.000 0.000 -0.000 0.000
0.000 0.003 0.007 -0.005 -0.001 0.000 -0.000 -0.000
-0.000 -0.002 -0.005 0.004 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.001 0.001 0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.50328 9.50328 9.50328
Ewald 819.87501 312.53867 -95.96395 -89.39062 51.09422 69.27998
Hartree 1173.33005 671.36795 309.76654 -80.36420 38.22794 58.91717
E(xc) -173.46756 -172.89260 -173.10827 0.08756 -0.01421 0.02477
Local -2444.09775 -1420.32041 -651.93045 169.81411 -92.46318 -126.61586
n-local 0.39733 -0.46156 -0.24214 -0.00847 0.39075 -0.04792
augment -10.79902 -10.79474 -10.80552 -0.01136 0.01253 0.00156
Kinetic 622.17925 606.38590 611.15712 -1.82595 2.44070 -1.64772
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0794123 -4.6735194 -1.6233874 -1.6989392 -0.3112604 -0.0880168
in kB -4.9337646 -7.4878068 -2.6009545 -2.7220018 -0.4986943 -0.1410186
external PRESSURE = -5.0075086 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.311E+02 0.593E+02 -.538E+02 -.287E+02 -.568E+02 0.517E+02 -.243E+01 -.253E+01 0.213E+01 -.588E-04 -.405E-04 0.543E-04
0.814E+02 0.876E+01 0.169E+02 -.783E+02 -.805E+01 -.165E+02 -.307E+01 -.706E+00 -.374E+00 -.632E-04 -.512E-04 0.326E-04
0.183E+02 -.964E+02 -.423E+02 -.183E+02 0.925E+02 0.404E+02 -.205E+00 0.323E+01 0.187E+01 -.435E-04 0.823E-05 0.686E-04
-.632E+01 -.229E+02 0.105E+03 0.512E+01 0.227E+02 -.102E+03 0.120E+01 0.222E+00 -.299E+01 -.105E-03 -.911E-05 -.253E-04
-.643E+02 -.445E+02 -.501E+02 0.629E+02 0.420E+02 0.497E+02 0.140E+01 0.253E+01 0.458E+00 0.415E-04 0.372E-04 0.367E-05
-.504E+02 0.656E+02 0.497E+02 0.492E+02 -.641E+02 -.473E+02 0.115E+01 -.141E+01 -.244E+01 0.339E-04 -.113E-03 0.284E-05
0.346E+02 -.165E+02 0.947E+01 -.350E+02 0.171E+02 -.965E+01 0.376E+00 -.581E+00 0.195E+00 -.425E-03 -.704E-05 0.182E-03
-.375E+02 0.582E+02 -.665E+02 0.382E+02 -.586E+02 0.667E+02 -.705E+00 0.315E+00 -.207E+00 0.201E-04 -.166E-03 0.106E-03
0.262E+02 0.603E+01 -.673E+02 -.281E+02 -.544E+01 0.721E+02 0.183E+01 -.597E+00 -.486E+01 -.275E-04 0.394E-05 0.484E-04
0.286E+02 0.639E+02 0.738E+01 -.305E+02 -.685E+02 -.897E+01 0.196E+01 0.457E+01 0.160E+01 -.217E-04 -.524E-04 -.906E-05
-.120E+02 0.296E+02 -.390E+02 0.126E+02 -.314E+02 0.412E+02 -.591E+00 0.177E+01 -.226E+01 -.130E-05 -.265E-04 -.498E-05
0.226E+02 0.536E+02 0.294E+02 -.233E+02 -.583E+02 -.317E+02 0.776E+00 0.475E+01 0.230E+01 0.923E-05 0.191E-03 0.937E-04
0.380E+02 -.389E+02 0.370E+02 -.404E+02 0.426E+02 -.401E+02 0.241E+01 -.371E+01 0.306E+01 0.822E-04 -.174E-03 0.128E-03
0.372E+02 0.197E+01 -.484E+02 -.397E+02 -.204E+01 0.532E+02 0.252E+01 0.560E-01 -.474E+01 0.917E-04 -.530E-05 -.193E-03
0.291E+01 -.614E+02 0.206E+02 -.256E+01 0.670E+02 -.237E+02 -.278E+00 -.508E+01 0.289E+01 0.190E-04 0.531E-05 0.248E-04
-.743E+00 0.176E+01 -.330E+01 0.139E+01 -.563E+00 0.335E+01 0.131E+01 0.241E+01 0.617E-01 -.795E-05 0.386E-04 0.176E-04
0.102E+02 -.219E+02 -.625E+02 -.106E+02 0.224E+02 0.684E+02 0.425E+00 -.439E+00 -.564E+01 0.399E-05 0.100E-04 0.589E-05
0.247E+02 -.427E+02 0.500E+02 -.272E+02 0.463E+02 -.530E+02 0.258E+01 -.361E+01 0.300E+01 -.103E-03 0.115E-03 -.104E-03
0.373E+01 0.462E+02 0.487E+02 -.398E+01 -.509E+02 -.514E+02 0.239E+00 0.468E+01 0.261E+01 -.301E-04 -.160E-03 -.912E-04
-.532E+02 -.242E+02 0.229E+02 0.583E+02 0.257E+02 -.228E+02 -.516E+01 -.150E+01 -.168E+00 0.152E-03 0.504E-04 0.759E-05
-.996E+01 -.468E+02 0.329E+02 0.909E+01 0.503E+02 -.368E+02 0.874E+00 -.352E+01 0.396E+01 0.487E-06 0.732E-04 -.497E-04
-.604E+02 -.169E+01 -.148E+02 0.657E+02 0.102E+01 0.153E+02 -.531E+01 0.681E+00 -.402E+00 0.967E-04 -.117E-04 -.414E-05
0.302E+01 -.313E+02 -.593E+02 -.469E+01 0.337E+02 0.639E+02 0.167E+01 -.232E+01 -.456E+01 -.294E-04 0.525E-04 0.619E-04
-.605E+02 0.192E+02 0.586E+01 0.658E+02 -.199E+02 -.551E+01 -.532E+01 0.623E+00 -.349E+00 0.639E-04 -.133E-04 0.109E-05
-.484E+01 -.131E+02 0.590E+02 0.386E+01 0.159E+02 -.634E+02 0.991E+00 -.284E+01 0.446E+01 0.110E-04 -.176E-05 -.521E-04
0.122E+02 0.608E+02 0.175E+02 -.143E+02 -.657E+02 -.182E+02 0.211E+01 0.488E+01 0.707E+00 -.271E-04 -.793E-04 -.436E-05
-.141E+02 -.122E+02 -.479E+01 0.134E+02 0.110E+02 0.477E+01 -.131E+01 -.240E+01 -.877E-01 -.340E-04 -.383E-05 0.172E-04
-----------------------------------------------------------------------------------------------
0.538E+00 0.502E+00 -.198E+00 -.480E-13 -.462E-13 0.977E-14 -.539E+00 -.511E+00 0.206E+00 -.352E-03 -.330E-03 0.319E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.45041 3.35155 5.47305 -0.014912 0.009482 -0.010212
1.83470 4.36385 4.21971 -0.004403 0.011450 0.005538
3.89344 6.35529 5.29279 -0.143560 -0.655765 -0.018850
4.45365 4.83986 2.70154 -0.001422 -0.002818 0.009614
7.19773 4.79952 5.88991 -0.007348 -0.015246 0.006202
7.00909 2.33071 4.02949 0.003707 -0.004728 0.003204
3.68371 4.72614 4.42177 0.062185 -0.004365 0.013934
6.32591 3.15809 5.57969 -0.003262 0.003741 -0.014336
4.06462 3.48786 6.49988 0.000755 -0.004529 0.002934
4.03953 2.38525 5.12728 -0.000368 0.001095 0.004696
6.63048 2.25145 6.73923 0.004134 -0.000960 0.007625
1.68340 3.38180 3.74329 0.004049 0.000038 -0.003350
1.34743 5.12511 3.59137 -0.003545 -0.000755 0.010811
1.32281 4.35133 5.19405 0.000526 -0.006706 -0.006487
3.94506 7.29141 4.76284 0.072667 0.560140 -0.238152
6.55159 8.14902 5.45933 1.958503 3.605697 0.113583
3.81269 6.44143 6.37401 0.038268 0.092138 0.237442
3.91734 5.58390 2.09191 0.001944 0.002517 -0.003095
4.40092 3.87576 2.17257 -0.007947 0.002385 -0.002723
5.51027 5.14396 2.74363 0.000965 -0.005638 -0.003855
7.01448 5.51368 5.07250 0.008111 0.004966 -0.002921
8.28574 4.65158 5.97097 0.003617 0.002346 -0.000276
6.85153 5.26775 6.82354 -0.001711 0.004043 0.002051
8.10036 2.20602 4.10813 -0.002833 0.001805 -0.004170
6.80265 2.91795 3.12199 0.006562 0.001262 0.006009
6.56956 1.33088 3.89022 -0.004036 0.001136 -0.004264
7.02720 9.02145 5.48638 -1.970645 -3.602731 -0.110951
-----------------------------------------------------------------------------------
total drift: -0.000844 -0.009845 0.007907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.1014563314 eV
energy without entropy= -133.1072598383 energy(sigma->0) = -133.10339083
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 1.1 %
volume of typ 3: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.670 1.474 0.014 2.158
2 0.672 1.492 0.017 2.181
3 0.694 1.390 0.013 2.097
4 0.671 1.497 0.017 2.185
5 0.671 1.497 0.017 2.185
6 0.671 1.497 0.017 2.185
7 0.686 0.996 0.184 1.866
8 0.692 0.996 0.162 1.851
9 0.160 0.002 0.000 0.162
10 0.160 0.002 0.000 0.162
11 0.151 0.001 0.000 0.152
12 0.162 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.162 0.002 0.000 0.164
15 0.166 0.002 0.000 0.168
16 0.123 0.001 0.000 0.123
17 0.164 0.002 0.000 0.166
18 0.162 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.162 0.002 0.000 0.164
21 0.162 0.002 0.000 0.164
22 0.162 0.002 0.000 0.164
23 0.162 0.002 0.000 0.164
24 0.162 0.002 0.000 0.164
25 0.162 0.002 0.000 0.164
26 0.162 0.002 0.000 0.164
27 0.123 0.000 0.000 0.124
--------------------------------------------------
tot 8.41 10.88 0.44 19.73
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.004 0.000 0.005
2 0.005 0.017 0.000 0.022
3 0.020 0.351 -0.001 0.369
4 0.001 0.002 -0.000 0.003
5 0.000 0.002 0.000 0.002
6 0.000 0.000 -0.000 0.000
7 -0.004 -0.012 0.015 0.000
8 -0.000 -0.000 0.000 -0.000
9 -0.000 0.000 0.000 -0.000
10 0.000 0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.001 0.000 0.000 0.001
13 -0.000 0.000 0.000 -0.000
14 -0.000 0.000 0.000 -0.000
15 -0.004 0.000 0.000 -0.003
16 -0.000 0.000 0.000 -0.000
17 -0.004 0.000 0.000 -0.003
18 -0.000 0.000 0.000 -0.000
19 0.000 0.000 0.000 0.000
20 -0.000 0.000 0.000 -0.000
21 0.000 0.000 0.000 0.000
22 0.000 0.000 0.000 0.000
23 0.000 0.000 0.000 0.000
24 0.000 0.000 0.000 0.000
25 0.000 0.000 0.000 0.000
26 -0.000 0.000 0.000 0.000
27 0.001 -0.000 -0.000 0.001
--------------------------------------------------
tot 0.02 0.36 0.01 0.40
total amount of memory used by VASP MPI-rank0 120651. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2001. kBytes
fftplans : 9085. kBytes
grid : 32440. kBytes
one-center: 165. kBytes
wavefun : 46960. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.956
User time (sec): 150.541
System time (sec): 13.415
Elapsed time (sec): 165.424
Maximum memory used (kb): 719740.
Average memory used (kb): N/A
Minor page faults: 159347
Major page faults: 3
Voluntary context switches: 8387