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 2023.05.27 23:28:38
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 60
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 = 1.41 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE 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 0.423 0.532 0.332- 8 1.97 12 2.07 11 2.07 20 2.10 7 2.12 2 3.16
2 0.466 0.524 0.493- 10 1.97 9 1.98 12 2.04 7 2.05 1 3.16
3 0.968 0.012 0.422- 12 2.02 7 2.02 8 2.12 9 2.18 10 2.19 11 2.28
4 0.073 0.078 0.990- 16 2.02 13 2.02 15 2.11 18 2.19 14 2.19 17 2.28
5 0.569 0.573 0.918- 18 1.97 14 1.97 16 2.04 13 2.05 6 3.16
6 0.546 0.551 0.080- 15 1.98 19 2.04 17 2.05 16 2.09 13 2.09 5 3.16
7 0.650 0.730 0.412- 3 2.02 2 2.05 1 2.12
8 0.151 0.847 0.332- 1 1.97 3 2.12
9 0.171 0.811 0.510- 2 1.98 3 2.18
10 0.752 0.227 0.507- 2 1.97 3 2.19
11 0.757 0.251 0.334- 21 1.05 1 2.07 3 2.28
12 0.249 0.332 0.415- 3 2.02 2 2.04 1 2.07
13 0.758 0.362 0.998- 4 2.02 5 2.05 6 2.09
14 0.278 0.283 0.902- 5 1.97 4 2.19
15 0.249 0.256 0.079- 6 1.98 4 2.11
16 0.360 0.763 0.997- 4 2.02 5 2.04 6 2.09
17 0.852 0.856 0.078- 6 2.05 4 2.28
18 0.860 0.864 0.905- 5 1.97 4 2.19
19 0.563 0.535 0.185- 20 1.16 6 2.04
20 0.440 0.420 0.228- 19 1.16 1 2.10
21 0.766 0.183 0.283- 11 1.05
22 0.061 0.030 0.134-
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.1195914820
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.5156171400)
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 : 437.9642
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 19.515617140 0.000000000 0.000000000 0.051241013
length of vectors
4.737270000 4.737270000 19.515617140 0.211092042 0.211092042 0.051241013
position of ions in fractional coordinates (direct lattice)
0.423116490 0.532425900 0.331531720
0.466486810 0.523928790 0.493030880
0.967856680 0.012241540 0.421903350
0.073483330 0.077744370 0.989617200
0.568759040 0.572975820 0.918405130
0.545674540 0.550770060 0.079925950
0.649579000 0.730368900 0.412239390
0.151327220 0.846965120 0.331559810
0.171318580 0.810711290 0.509511860
0.751943210 0.227336930 0.506550870
0.756698630 0.251004250 0.334322010
0.249242840 0.331835310 0.415474870
0.757701520 0.362477800 0.997649610
0.277622150 0.282601170 0.901755640
0.249464950 0.256230480 0.079147610
0.359768260 0.763315510 0.997497820
0.852458430 0.855640350 0.078194410
0.860086680 0.864107690 0.904729970
0.563312680 0.534622110 0.184508270
0.440369210 0.419694130 0.227525860
0.766191230 0.183066170 0.283260840
0.061372270 0.029753820 0.134292150
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042218408 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000
0.000000000 0.042218408 0.000000000 0.000000000 0.200000000 0.000000000
0.000000000 0.000000000 0.017080338 0.000000000 0.000000000 0.333333333
Length of vectors
0.042218408 0.042218408 0.017080338
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 38 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 2.000000
0.000000 0.200000 0.000000 2.000000
0.400000 0.000000 0.000000 2.000000
0.000000 0.400000 0.000000 2.000000
0.200000 0.200000 0.000000 2.000000
-0.200000 0.200000 0.000000 2.000000
0.400000 0.200000 0.000000 2.000000
-0.200000 0.400000 0.000000 2.000000
-0.400000 0.200000 0.000000 2.000000
0.200000 0.400000 0.000000 2.000000
0.400000 0.400000 0.000000 2.000000
-0.400000 0.400000 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.200000 0.000000 0.333333 2.000000
0.000000 0.200000 0.333333 2.000000
-0.200000 0.000000 0.333333 2.000000
0.000000 -0.200000 0.333333 2.000000
0.400000 0.000000 0.333333 2.000000
0.000000 0.400000 0.333333 2.000000
-0.400000 0.000000 0.333333 2.000000
0.000000 -0.400000 0.333333 2.000000
0.200000 0.200000 0.333333 2.000000
-0.200000 0.200000 0.333333 2.000000
-0.200000 -0.200000 0.333333 2.000000
0.200000 -0.200000 0.333333 2.000000
0.400000 0.200000 0.333333 2.000000
-0.200000 0.400000 0.333333 2.000000
-0.400000 -0.200000 0.333333 2.000000
0.200000 -0.400000 0.333333 2.000000
-0.400000 0.200000 -0.333333 2.000000
0.200000 0.400000 -0.333333 2.000000
0.400000 -0.200000 -0.333333 2.000000
-0.200000 -0.400000 -0.333333 2.000000
0.400000 0.400000 0.333333 2.000000
-0.400000 0.400000 0.333333 2.000000
-0.400000 -0.400000 0.333333 2.000000
0.400000 -0.400000 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042218 0.000000 0.000000 2.000000
0.000000 0.042218 0.000000 2.000000
0.084437 0.000000 0.000000 2.000000
0.000000 0.084437 0.000000 2.000000
0.042218 0.042218 0.000000 2.000000
-0.042218 0.042218 0.000000 2.000000
0.084437 0.042218 0.000000 2.000000
-0.042218 0.084437 0.000000 2.000000
-0.084437 0.042218 0.000000 2.000000
0.042218 0.084437 0.000000 2.000000
0.084437 0.084437 0.000000 2.000000
-0.084437 0.084437 0.000000 2.000000
0.000000 0.000000 0.017080 2.000000
0.042218 0.000000 0.017080 2.000000
0.000000 0.042218 0.017080 2.000000
-0.042218 0.000000 0.017080 2.000000
0.000000 -0.042218 0.017080 2.000000
0.084437 0.000000 0.017080 2.000000
0.000000 0.084437 0.017080 2.000000
-0.084437 0.000000 0.017080 2.000000
0.000000 -0.084437 0.017080 2.000000
0.042218 0.042218 0.017080 2.000000
-0.042218 0.042218 0.017080 2.000000
-0.042218 -0.042218 0.017080 2.000000
0.042218 -0.042218 0.017080 2.000000
0.084437 0.042218 0.017080 2.000000
-0.042218 0.084437 0.017080 2.000000
-0.084437 -0.042218 0.017080 2.000000
0.042218 -0.084437 0.017080 2.000000
-0.084437 0.042218 -0.017080 2.000000
0.042218 0.084437 -0.017080 2.000000
0.084437 -0.042218 -0.017080 2.000000
-0.042218 -0.084437 -0.017080 2.000000
0.084437 0.084437 0.017080 2.000000
-0.084437 0.084437 0.017080 2.000000
-0.084437 -0.084437 0.017080 2.000000
0.084437 -0.084437 0.017080 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 38 k-points in BZ NKDIM = 38 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 55296
max r-space proj IRMAX = 1441 max aug-charges IRDMAX= 5837
dimension x,y,z NGX = 24 NGY = 24 NGZ = 96
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 192
support grid NGXF= 48 NGYF= 48 NGZF= 192
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.36 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. 7.73 7.73 31.83*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; 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= -0.513E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.91 134.34
Fermi-wavevector in a.u.,A,eV,Ry = 1.194203 2.256717 19.403563 1.426122
Thomas-Fermi vector in A = 2.330199
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 17
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 : 437.96
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 19.515617140 0.000000000 0.000000000 0.051241013
length of vectors
4.737270000 4.737270000 19.515617140 0.211092042 0.211092042 0.051241013
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.04221841 0.00000000 0.00000000 0.027
0.00000000 0.04221841 0.00000000 0.027
0.08443682 0.00000000 0.00000000 0.027
0.00000000 0.08443682 0.00000000 0.027
0.04221841 0.04221841 0.00000000 0.027
-0.04221841 0.04221841 0.00000000 0.027
0.08443682 0.04221841 0.00000000 0.027
-0.04221841 0.08443682 0.00000000 0.027
-0.08443682 0.04221841 0.00000000 0.027
0.04221841 0.08443682 0.00000000 0.027
0.08443682 0.08443682 0.00000000 0.027
-0.08443682 0.08443682 0.00000000 0.027
0.00000000 0.00000000 0.01708034 0.027
0.04221841 0.00000000 0.01708034 0.027
0.00000000 0.04221841 0.01708034 0.027
-0.04221841 0.00000000 0.01708034 0.027
0.00000000 -0.04221841 0.01708034 0.027
0.08443682 0.00000000 0.01708034 0.027
0.00000000 0.08443682 0.01708034 0.027
-0.08443682 0.00000000 0.01708034 0.027
0.00000000 -0.08443682 0.01708034 0.027
0.04221841 0.04221841 0.01708034 0.027
-0.04221841 0.04221841 0.01708034 0.027
-0.04221841 -0.04221841 0.01708034 0.027
0.04221841 -0.04221841 0.01708034 0.027
0.08443682 0.04221841 0.01708034 0.027
-0.04221841 0.08443682 0.01708034 0.027
-0.08443682 -0.04221841 0.01708034 0.027
0.04221841 -0.08443682 0.01708034 0.027
-0.08443682 0.04221841 -0.01708034 0.027
0.04221841 0.08443682 -0.01708034 0.027
0.08443682 -0.04221841 -0.01708034 0.027
-0.04221841 -0.08443682 -0.01708034 0.027
0.08443682 0.08443682 0.01708034 0.027
-0.08443682 0.08443682 0.01708034 0.027
-0.08443682 -0.08443682 0.01708034 0.027
0.08443682 -0.08443682 0.01708034 0.027
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.20000000 0.00000000 0.00000000 0.027
0.00000000 0.20000000 0.00000000 0.027
0.40000000 0.00000000 0.00000000 0.027
0.00000000 0.40000000 0.00000000 0.027
0.20000000 0.20000000 0.00000000 0.027
-0.20000000 0.20000000 0.00000000 0.027
0.40000000 0.20000000 0.00000000 0.027
-0.20000000 0.40000000 0.00000000 0.027
-0.40000000 0.20000000 0.00000000 0.027
0.20000000 0.40000000 0.00000000 0.027
0.40000000 0.40000000 0.00000000 0.027
-0.40000000 0.40000000 0.00000000 0.027
0.00000000 0.00000000 0.33333333 0.027
0.20000000 0.00000000 0.33333333 0.027
0.00000000 0.20000000 0.33333333 0.027
-0.20000000 0.00000000 0.33333333 0.027
0.00000000 -0.20000000 0.33333333 0.027
0.40000000 0.00000000 0.33333333 0.027
0.00000000 0.40000000 0.33333333 0.027
-0.40000000 0.00000000 0.33333333 0.027
0.00000000 -0.40000000 0.33333333 0.027
0.20000000 0.20000000 0.33333333 0.027
-0.20000000 0.20000000 0.33333333 0.027
-0.20000000 -0.20000000 0.33333333 0.027
0.20000000 -0.20000000 0.33333333 0.027
0.40000000 0.20000000 0.33333333 0.027
-0.20000000 0.40000000 0.33333333 0.027
-0.40000000 -0.20000000 0.33333333 0.027
0.20000000 -0.40000000 0.33333333 0.027
-0.40000000 0.20000000 -0.33333333 0.027
0.20000000 0.40000000 -0.33333333 0.027
0.40000000 -0.20000000 -0.33333333 0.027
-0.20000000 -0.40000000 -0.33333333 0.027
0.40000000 0.40000000 0.33333333 0.027
-0.40000000 0.40000000 0.33333333 0.027
-0.40000000 -0.40000000 0.33333333 0.027
0.40000000 -0.40000000 0.33333333 0.027
position of ions in fractional coordinates (direct lattice)
0.42311649 0.53242590 0.33153172
0.46648681 0.52392879 0.49303088
0.96785668 0.01224154 0.42190335
0.07348333 0.07774437 0.98961720
0.56875904 0.57297582 0.91840513
0.54567454 0.55077006 0.07992595
0.64957900 0.73036890 0.41223939
0.15132722 0.84696512 0.33155981
0.17131858 0.81071129 0.50951186
0.75194321 0.22733693 0.50655087
0.75669863 0.25100425 0.33432201
0.24924284 0.33183531 0.41547487
0.75770152 0.36247780 0.99764961
0.27762215 0.28260117 0.90175564
0.24946495 0.25623048 0.07914761
0.35976826 0.76331551 0.99749782
0.85245843 0.85564035 0.07819441
0.86008668 0.86410769 0.90472997
0.56331268 0.53462211 0.18450827
0.44036921 0.41969413 0.22752586
0.76619123 0.18306617 0.28326084
0.06137227 0.02975382 0.13429215
position of ions in cartesian coordinates (Angst):
2.00441705 2.52224524 6.47004612
2.20987397 2.48199214 9.62180189
4.58499841 0.05799148 8.23370425
0.34811037 0.36829607 19.31299039
2.69436514 2.71434116 17.92324290
2.58500763 2.60914648 1.55980424
3.07723111 3.45995468 8.04510611
0.71687790 4.01230245 6.47059431
0.81158237 3.84055827 9.94343839
3.56215801 1.07695642 9.88565284
3.58468572 1.18907490 6.52450035
1.18073063 1.57199346 8.10824849
3.58943668 1.71715521 19.46974783
1.31517108 1.33875804 17.59831782
1.18178282 1.21383297 1.54461445
1.70431939 3.61603167 19.46678555
4.03832575 4.05339936 1.52601217
4.07446283 4.09351144 17.65636371
2.66856426 2.53264928 3.60079276
2.08614785 1.98820441 4.44030757
3.62965473 0.86723388 5.52801010
0.29073701 0.14095188 2.62079418
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7935
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 7977
k-point 3 : 0.0000 0.2000 0.0000 plane waves: 7977
k-point 4 : 0.4000 0.0000 0.0000 plane waves: 7986
k-point 5 : 0.0000 0.4000 0.0000 plane waves: 7986
k-point 6 : 0.2000 0.2000 0.0000 plane waves: 7949
k-point 7 : -0.2000 0.2000 0.0000 plane waves: 7949
k-point 8 : 0.4000 0.2000 0.0000 plane waves: 7943
k-point 9 : -0.2000 0.4000 0.0000 plane waves: 7943
k-point 10 : -0.4000 0.2000 0.0000 plane waves: 7943
k-point 11 : 0.2000 0.4000 0.0000 plane waves: 7943
k-point 12 : 0.4000 0.4000 0.0000 plane waves: 7939
k-point 13 : -0.4000 0.4000 0.0000 plane waves: 7939
k-point 14 : 0.0000 0.0000 0.3333 plane waves: 7960
k-point 15 : 0.2000 0.0000 0.3333 plane waves: 7970
k-point 16 : 0.0000 0.2000 0.3333 plane waves: 7970
k-point 17 : -0.2000 0.0000 0.3333 plane waves: 7970
k-point 18 : 0.0000-0.2000 0.3333 plane waves: 7970
k-point 19 : 0.4000 0.0000 0.3333 plane waves: 7975
k-point 20 : 0.0000 0.4000 0.3333 plane waves: 7975
k-point 21 : -0.4000 0.0000 0.3333 plane waves: 7975
k-point 22 : 0.0000-0.4000 0.3333 plane waves: 7975
k-point 23 : 0.2000 0.2000 0.3333 plane waves: 7942
k-point 24 : -0.2000 0.2000 0.3333 plane waves: 7942
k-point 25 : -0.2000-0.2000 0.3333 plane waves: 7942
k-point 26 : 0.2000-0.2000 0.3333 plane waves: 7942
k-point 27 : 0.4000 0.2000 0.3333 plane waves: 7970
k-point 28 : -0.2000 0.4000 0.3333 plane waves: 7970
k-point 29 : -0.4000-0.2000 0.3333 plane waves: 7970
k-point 30 : 0.2000-0.4000 0.3333 plane waves: 7970
k-point 31 : -0.4000 0.2000-0.3333 plane waves: 7970
k-point 32 : 0.2000 0.4000-0.3333 plane waves: 7970
k-point 33 : 0.4000-0.2000-0.3333 plane waves: 7970
k-point 34 : -0.2000-0.4000-0.3333 plane waves: 7970
k-point 35 : 0.4000 0.4000 0.3333 plane waves: 7929
k-point 36 : -0.4000 0.4000 0.3333 plane waves: 7929
k-point 37 : -0.4000-0.4000 0.3333 plane waves: 7929
k-point 38 : 0.4000-0.4000 0.3333 plane waves: 7929
maximum and minimum number of plane-waves per node : 7986 7929
maximum number of plane-waves: 7986
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 32
IXMIN= -8 IYMIN= -8 IZMIN= -32
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 140 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 312536. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3233. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 254761. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 63
(NGX = 48 NGY = 48 NGZ =192)
gives a total of 14175 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 2747 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.233
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 7944
total energy-change (2. order) : 0.2510069E+04 (-0.6519203E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19620.36282255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.03282500
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00350301
eigenvalues EBANDS = 530.63663869
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2510.06852935 eV
energy without entropy = 2510.07203236 energy(sigma->0) = 2510.06969702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8936
total energy-change (2. order) :-0.2135853E+04 (-0.2060648E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19620.36282255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.03282500
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00053551
eigenvalues EBANDS = -1605.21886594
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.21599221 eV
energy without entropy = 374.21652773 energy(sigma->0) = 374.21617072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8680
total energy-change (2. order) :-0.4705073E+03 (-0.4567789E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19620.36282255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.03282500
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00476045
eigenvalues EBANDS = -2075.73143368
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.29127957 eV
energy without entropy = -96.29604001 energy(sigma->0) = -96.29286638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 9016
total energy-change (2. order) :-0.4304574E+02 (-0.4214708E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19620.36282255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.03282500
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00660149
eigenvalues EBANDS = -2118.77901182
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.33701666 eV
energy without entropy = -139.34361815 energy(sigma->0) = -139.33921716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9136
total energy-change (2. order) :-0.1731073E+01 (-0.1719257E+01)
number of electron 170.0000163 magnetization
augmentation part 56.9956737 magnetization
Broyden mixing:
rms(total) = 0.28645E+01 rms(broyden)= 0.28605E+01
rms(prec ) = 0.31467E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19620.36282255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.03282500
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00756164
eigenvalues EBANDS = -2120.51104468
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.06808938 eV
energy without entropy = -141.07565102 energy(sigma->0) = -141.07060992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12156
total energy-change (2. order) : 0.2226258E+02 (-0.9083435E+01)
number of electron 170.0000101 magnetization
augmentation part 53.7411530 magnetization
Broyden mixing:
rms(total) = 0.11607E+01 rms(broyden)= 0.11569E+01
rms(prec ) = 0.12627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8641
0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19805.48714340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.97872308
PAW double counting = 16424.56011900 -16657.34669520
entropy T*S EENTRO = -0.04157073
eigenvalues EBANDS = -1942.81972824
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80550448 eV
energy without entropy = -118.76393375 energy(sigma->0) = -118.79164757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.6798974E+00 (-0.2270192E+01)
number of electron 170.0000124 magnetization
augmentation part 54.2086728 magnetization
Broyden mixing:
rms(total) = 0.92422E+00 rms(broyden)= 0.92221E+00
rms(prec ) = 0.10043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
0.7541 0.7541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19776.74368589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.65845582
PAW double counting = 17781.02635859 -18018.65201098
entropy T*S EENTRO = 0.01412858
eigenvalues EBANDS = -1966.13943899
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.48540185 eV
energy without entropy = -119.49953044 energy(sigma->0) = -119.49011138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) : 0.1049183E+01 (-0.2597516E+00)
number of electron 170.0000121 magnetization
augmentation part 54.1574211 magnetization
Broyden mixing:
rms(total) = 0.50969E+00 rms(broyden)= 0.50948E+00
rms(prec ) = 0.53298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0954
1.7278 0.9623 0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19787.77079109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.66349163
PAW double counting = 18284.00967787 -18523.17720977
entropy T*S EENTRO = 0.00009624
eigenvalues EBANDS = -1952.51227435
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.43621846 eV
energy without entropy = -118.43631470 energy(sigma->0) = -118.43625054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 11288
total energy-change (2. order) :-0.7754771E-01 (-0.2350980E+00)
number of electron 170.0000110 magnetization
augmentation part 53.9593358 magnetization
Broyden mixing:
rms(total) = 0.48917E+00 rms(broyden)= 0.48695E+00
rms(prec ) = 0.61561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
2.1901 0.9829 0.6064 0.6064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19799.85246183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.73353678
PAW double counting = 19417.38725952 -19660.33386309
entropy T*S EENTRO = -0.05166971
eigenvalues EBANDS = -1936.74735885
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.51376617 eV
energy without entropy = -118.46209646 energy(sigma->0) = -118.49654293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 12624
total energy-change (2. order) : 0.1391760E+00 (-0.3083066E+00)
number of electron 170.0000123 magnetization
augmentation part 54.2029324 magnetization
Broyden mixing:
rms(total) = 0.18581E+00 rms(broyden)= 0.18084E+00
rms(prec ) = 0.23018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
2.3764 0.8797 0.8797 0.5454 0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19793.74413509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.65682586
PAW double counting = 19778.30611770 -20023.23692922
entropy T*S EENTRO = 0.00024663
eigenvalues EBANDS = -1940.70750709
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.37459020 eV
energy without entropy = -118.37483682 energy(sigma->0) = -118.37467241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) : 0.5593587E-01 (-0.2271572E-01)
number of electron 170.0000121 magnetization
augmentation part 54.1384297 magnetization
Broyden mixing:
rms(total) = 0.83174E-01 rms(broyden)= 0.83103E-01
rms(prec ) = 0.10804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.3623 1.0967 0.9749 0.9749 0.5518 0.5518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19802.97141364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.91799428
PAW double counting = 19871.39037357 -20116.35655550
entropy T*S EENTRO = -0.00115864
eigenvalues EBANDS = -1931.64868541
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.31865433 eV
energy without entropy = -118.31749568 energy(sigma->0) = -118.31826811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 10736
total energy-change (2. order) : 0.1090353E-01 (-0.6269574E-02)
number of electron 170.0000120 magnetization
augmentation part 54.1004235 magnetization
Broyden mixing:
rms(total) = 0.50318E-01 rms(broyden)= 0.50271E-01
rms(prec ) = 0.66231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.2006 2.2006 0.8859 0.8859 0.5583 0.5583 0.6741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19809.36370731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.03795619
PAW double counting = 19884.07359683 -20129.13245317
entropy T*S EENTRO = 0.00222322
eigenvalues EBANDS = -1925.27615757
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30775080 eV
energy without entropy = -118.30997402 energy(sigma->0) = -118.30849187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 11592
total energy-change (2. order) : 0.3859624E-02 (-0.3175471E-02)
number of electron 170.0000119 magnetization
augmentation part 54.0817052 magnetization
Broyden mixing:
rms(total) = 0.20108E-01 rms(broyden)= 0.19748E-01
rms(prec ) = 0.30220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.3561 2.3561 0.8931 0.8931 0.5579 0.5579 0.7686 0.7686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19814.70177417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.06973701
PAW double counting = 19882.87282150 -20128.08634025
entropy T*S EENTRO = -0.00286683
eigenvalues EBANDS = -1919.80625945
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30389117 eV
energy without entropy = -118.30102434 energy(sigma->0) = -118.30293556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 9426
total energy-change (2. order) :-0.2623987E-03 (-0.1364518E-02)
number of electron 170.0000119 magnetization
augmentation part 54.0873190 magnetization
Broyden mixing:
rms(total) = 0.19143E-01 rms(broyden)= 0.19127E-01
rms(prec ) = 0.26028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
2.4230 2.4230 0.9032 0.9032 0.8151 0.8151 0.5576 0.5576 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19816.02268183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.07026781
PAW double counting = 19880.10014406 -20125.36141858
entropy T*S EENTRO = 0.00032735
eigenvalues EBANDS = -1918.44158339
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30415357 eV
energy without entropy = -118.30448092 energy(sigma->0) = -118.30426269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 12168
total energy-change (2. order) : 0.6586447E-03 (-0.3960428E-03)
number of electron 170.0000119 magnetization
augmentation part 54.0808394 magnetization
Broyden mixing:
rms(total) = 0.13090E-01 rms(broyden)= 0.13031E-01
rms(prec ) = 0.17414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.4526 2.4526 1.1540 1.1540 0.5596 0.5596 0.8770 0.8770 0.7908 0.6463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19818.58547852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.08561327
PAW double counting = 19873.66960521 -20118.96274047
entropy T*S EENTRO = -0.00403584
eigenvalues EBANDS = -1915.85724960
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30349493 eV
energy without entropy = -118.29945908 energy(sigma->0) = -118.30214964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 11752
total energy-change (2. order) :-0.3466389E-03 (-0.4518517E-03)
number of electron 170.0000120 magnetization
augmentation part 54.0883739 magnetization
Broyden mixing:
rms(total) = 0.70719E-02 rms(broyden)= 0.70271E-02
rms(prec ) = 0.10225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
2.6610 2.6122 1.2998 1.2998 0.9664 0.9664 0.5583 0.5583 0.8827 0.7689
0.5594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19820.85166798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.08231633
PAW double counting = 19867.58165855 -20112.92078489
entropy T*S EENTRO = -0.00226960
eigenvalues EBANDS = -1913.54388499
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30384156 eV
energy without entropy = -118.30157196 energy(sigma->0) = -118.30308503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 9764
total energy-change (2. order) :-0.5236848E-03 (-0.1788952E-03)
number of electron 170.0000119 magnetization
augmentation part 54.0857224 magnetization
Broyden mixing:
rms(total) = 0.71373E-02 rms(broyden)= 0.70954E-02
rms(prec ) = 0.96517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.9901 2.4294 1.6099 1.2297 1.2297 0.9404 0.9404 0.5582 0.5582 0.7608
0.7608 0.5456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19822.53073360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.08638536
PAW double counting = 19863.98580025 -20109.32468114
entropy T*S EENTRO = -0.00470985
eigenvalues EBANDS = -1911.86721729
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30436525 eV
energy without entropy = -118.29965539 energy(sigma->0) = -118.30279530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 9944
total energy-change (2. order) :-0.5122881E-03 (-0.3593690E-04)
number of electron 170.0000119 magnetization
augmentation part 54.0872083 magnetization
Broyden mixing:
rms(total) = 0.31866E-02 rms(broyden)= 0.31786E-02
rms(prec ) = 0.44561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
3.6943 2.3535 2.3535 1.2329 1.2329 0.5580 0.5580 0.9276 0.9276 0.8649
0.7741 0.7741 0.5552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19823.96609808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.09632685
PAW double counting = 19862.04210280 -20107.34771670
entropy T*S EENTRO = -0.00342560
eigenvalues EBANDS = -1910.47685782
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30487754 eV
energy without entropy = -118.30145193 energy(sigma->0) = -118.30373567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 9540
total energy-change (2. order) :-0.5280989E-03 (-0.2523125E-04)
number of electron 170.0000119 magnetization
augmentation part 54.0859575 magnetization
Broyden mixing:
rms(total) = 0.35094E-02 rms(broyden)= 0.35082E-02
rms(prec ) = 0.44811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
3.5814 2.4715 2.2315 1.2724 1.2724 1.1863 0.9557 0.9557 0.5581 0.5581
0.8909 0.7397 0.7397 0.5497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19825.31239026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.10799287
PAW double counting = 19860.02865585 -20105.29914426
entropy T*S EENTRO = -0.00391321
eigenvalues EBANDS = -1909.17739764
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30540564 eV
energy without entropy = -118.30149243 energy(sigma->0) = -118.30410123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 7960
total energy-change (2. order) :-0.1504539E-03 (-0.1387959E-04)
number of electron 170.0000120 magnetization
augmentation part 54.0879372 magnetization
Broyden mixing:
rms(total) = 0.22384E-02 rms(broyden)= 0.22055E-02
rms(prec ) = 0.27616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
4.5104 2.2605 2.2273 2.2273 1.1355 1.1355 1.0375 0.9825 0.9825 0.5581
0.5581 0.8300 0.7443 0.7443 0.5496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19825.58846148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.10774040
PAW double counting = 19860.95222037 -20106.21895564
entropy T*S EENTRO = -0.00269338
eigenvalues EBANDS = -1908.90619736
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30555609 eV
energy without entropy = -118.30286271 energy(sigma->0) = -118.30465830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.1328268E-03 (-0.1050426E-04)
number of electron 170.0000119 magnetization
augmentation part 54.0866838 magnetization
Broyden mixing:
rms(total) = 0.19273E-02 rms(broyden)= 0.19138E-02
rms(prec ) = 0.24277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
5.5001 2.7883 2.5212 2.0556 1.2025 1.2025 0.5581 0.5581 0.9707 0.9707
1.0348 1.0348 0.7368 0.7368 0.7718 0.5488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19826.12404445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.10995531
PAW double counting = 19861.62008162 -20106.88200549
entropy T*S EENTRO = -0.00355569
eigenvalues EBANDS = -1908.37691124
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30568892 eV
energy without entropy = -118.30213323 energy(sigma->0) = -118.30450369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) :-0.3212388E-04 (-0.3442051E-05)
number of electron 170.0000119 magnetization
augmentation part 54.0875971 magnetization
Broyden mixing:
rms(total) = 0.51120E-03 rms(broyden)= 0.49259E-03
rms(prec ) = 0.61339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
6.2095 2.7911 2.5745 1.8490 1.8490 1.1295 1.1295 0.9918 0.9918 0.5581
0.5581 0.8800 0.8800 0.7973 0.7514 0.7514 0.5486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19826.26220492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.11021471
PAW double counting = 19862.20613241 -20107.46570016
entropy T*S EENTRO = -0.00299676
eigenvalues EBANDS = -1908.24195735
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30572104 eV
energy without entropy = -118.30272428 energy(sigma->0) = -118.30472212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 5616
total energy-change (2. order) :-0.4643116E-05 (-0.7563837E-06)
number of electron 170.0000119 magnetization
augmentation part 54.0875971 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3364.04463819
-Hartree energ DENC = -19826.32187739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.11085291
PAW double counting = 19862.14738858 -20107.40638788
entropy T*S EENTRO = -0.00313577
eigenvalues EBANDS = -1908.18335715
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.30572568 eV
energy without entropy = -118.30258991 energy(sigma->0) = -118.30468043
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-105.8429 2-105.8249 3-105.6144 4-105.4726 5-105.6806
6-105.6924 7 -74.1520 8 -73.2170 9 -73.4920 10 -73.5019
11 -74.7519 12 -74.3358 13 -74.1603 14 -73.3903 15 -73.7787
16 -74.1632 17 -73.6902 18 -73.3226 19 -76.3619 20 -76.4674
21 -38.0796 22 -36.5287
E-fermi : 1.4920 XC(G=0): -7.3661 alpha+bet : -7.4712
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5132 2.00000
2 -21.0167 2.00000
3 -20.8773 2.00000
4 -20.8558 2.00000
5 -20.7145 2.00000
6 -20.6940 2.00000
7 -20.5315 2.00000
8 -20.4712 2.00000
9 -20.4167 2.00000
10 -20.3587 2.00000
11 -20.3420 2.00000
12 -20.3002 2.00000
13 -20.2805 2.00000
14 -20.2493 2.00000
15 -20.2160 2.00000
16 -20.2132 2.00000
17 -20.1838 2.00000
18 -20.1714 2.00000
19 -20.1240 2.00000
20 -20.1131 2.00000
21 -20.1100 2.00000
22 -20.0582 2.00000
23 -20.0260 2.00000
24 -20.0199 2.00000
25 -20.0050 2.00000
26 -19.9801 2.00000
27 -19.9691 2.00000
28 -19.9180 2.00000
29 -19.8760 2.00000
30 -19.8437 2.00000
31 -19.7983 2.00000
32 -18.4811 2.00000
33 -18.0008 2.00000
34 -17.4863 2.00000
35 -16.5543 2.00000
36 -16.4543 2.00000
37 -16.1018 2.00000
38 -15.9186 2.00000
39 -15.8806 2.00000
40 -15.6375 2.00000
41 -15.4931 2.00000
42 -15.1069 2.00000
43 -15.0500 2.00000
44 -13.1802 2.00000
45 -8.4005 2.00000
46 -7.7174 2.00000
47 -7.3329 2.00000
48 -6.7216 2.00000
49 -6.3599 2.00000
50 -5.9927 2.00000
51 -5.7560 2.00000
52 -5.3341 2.00000
53 -3.6479 2.00000
54 -3.6379 2.00000
55 -3.5654 2.00000
56 -3.5118 2.00000
57 -3.3811 2.00000
58 -3.2273 2.00000
59 -3.1772 2.00000
60 -3.0874 2.00000
61 -2.9732 2.00000
62 -2.6703 2.00000
63 -2.5715 2.00000
64 -2.5199 2.00000
65 -2.3508 2.00000
66 -2.2718 2.00000
67 -2.1217 2.00000
68 -2.0328 2.00000
69 -1.8997 2.00000
70 -1.4250 2.00000
71 -1.3077 2.00000
72 -1.2766 2.00000
73 -0.8234 2.00000
74 -0.7134 2.00000
75 -0.7055 2.00000
76 -0.5825 2.00000
77 -0.5533 2.00000
78 -0.4528 2.00000
79 -0.4215 2.00000
80 -0.1963 2.00000
81 -0.1067 2.00000
82 -0.1002 2.00000
83 -0.0018 2.00000
84 0.3877 2.00000
85 0.7745 2.00000
86 1.1041 2.01934
87 1.3424 1.95109
88 2.4999 -0.00000
89 2.7386 -0.00000
90 4.3888 -0.00000
91 4.6546 -0.00000
92 4.9780 -0.00000
93 5.0266 -0.00000
94 5.3575 -0.00000
95 6.2602 -0.00000
96 6.3636 -0.00000
97 6.6683 -0.00000
98 6.8376 0.00000
99 7.1537 0.00000
100 7.2595 0.00000
101 7.5835 0.00000
102 8.3627 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -26.5135 2.00000
2 -21.0292 2.00000
3 -20.8888 2.00000
4 -20.8537 2.00000
5 -20.7286 2.00000
6 -20.7151 2.00000
7 -20.5627 2.00000
8 -20.4707 2.00000
9 -20.4149 2.00000
10 -20.3517 2.00000
11 -20.3304 2.00000
12 -20.2992 2.00000
13 -20.2489 2.00000
14 -20.2454 2.00000
15 -20.2047 2.00000
16 -20.1962 2.00000
17 -20.1801 2.00000
18 -20.1662 2.00000
19 -20.1235 2.00000
20 -20.1105 2.00000
21 -20.0733 2.00000
22 -20.0557 2.00000
23 -20.0213 2.00000
24 -20.0188 2.00000
25 -20.0073 2.00000
26 -19.9798 2.00000
27 -19.9664 2.00000
28 -19.9183 2.00000
29 -19.8745 2.00000
30 -19.8456 2.00000
31 -19.7989 2.00000
32 -18.4509 2.00000
33 -17.9717 2.00000
34 -17.5582 2.00000
35 -16.5499 2.00000
36 -16.5386 2.00000
37 -16.1458 2.00000
38 -15.9582 2.00000
39 -15.8982 2.00000
40 -15.5582 2.00000
41 -15.4413 2.00000
42 -15.1217 2.00000
43 -15.0457 2.00000
44 -13.1715 2.00000
45 -8.2997 2.00000
46 -7.4896 2.00000
47 -7.1833 2.00000
48 -6.7049 2.00000
49 -6.3696 2.00000
50 -6.0045 2.00000
51 -5.7374 2.00000
52 -5.3988 2.00000
53 -4.3785 2.00000
54 -4.2856 2.00000
55 -3.9149 2.00000
56 -3.8696 2.00000
57 -3.5145 2.00000
58 -3.3403 2.00000
59 -3.1066 2.00000
60 -3.1003 2.00000
61 -2.9447 2.00000
62 -2.7429 2.00000
63 -2.5232 2.00000
64 -2.4952 2.00000
65 -2.1959 2.00000
66 -2.1472 2.00000
67 -1.8926 2.00000
68 -1.8390 2.00000
69 -1.5876 2.00000
70 -1.4761 2.00000
71 -1.4391 2.00000
72 -1.1170 2.00000
73 -0.8010 2.00000
74 -0.7758 2.00000
75 -0.6635 2.00000
76 -0.6184 2.00000
77 -0.5209 2.00000
78 -0.4597 2.00000
79 -0.3774 2.00000
80 -0.2755 2.00000
81 -0.1911 2.00000
82 -0.1718 2.00000
83 -0.1106 2.00000
84 0.6546 2.00000
85 1.2683 2.06690
86 1.6179 0.13431
87 1.6725 -0.02371
88 2.6945 -0.00000
89 2.9837 -0.00000
90 4.3727 -0.00000
91 4.6946 -0.00000
92 5.0095 -0.00000
93 5.0990 -0.00000
94 5.4361 -0.00000
95 6.2659 -0.00000
96 6.5424 -0.00000
97 6.7978 -0.00000
98 6.9412 0.00000
99 7.2950 0.00000
100 7.4141 0.00000
101 7.6392 0.00000
102 8.2533 0.00000
k-point 3 : 0.0000 0.2000 0.0000
band No. band energies occupation
1 -26.5135 2.00000
2 -21.0280 2.00000
3 -20.8884 2.00000
4 -20.8545 2.00000
5 -20.7282 2.00000
6 -20.7160 2.00000
7 -20.5627 2.00000
8 -20.4708 2.00000
9 -20.4149 2.00000
10 -20.3515 2.00000
11 -20.3300 2.00000
12 -20.2996 2.00000
13 -20.2489 2.00000
14 -20.2452 2.00000
15 -20.2048 2.00000
16 -20.1962 2.00000
17 -20.1800 2.00000
18 -20.1664 2.00000
19 -20.1234 2.00000
20 -20.1104 2.00000
21 -20.0731 2.00000
22 -20.0559 2.00000
23 -20.0213 2.00000
24 -20.0189 2.00000
25 -20.0073 2.00000
26 -19.9799 2.00000
27 -19.9665 2.00000
28 -19.9184 2.00000
29 -19.8745 2.00000
30 -19.8456 2.00000
31 -19.7989 2.00000
32 -18.4588 2.00000
33 -17.9713 2.00000
34 -17.5436 2.00000
35 -16.5520 2.00000
36 -16.5463 2.00000
37 -16.1428 2.00000
38 -15.9616 2.00000
39 -15.8986 2.00000
40 -15.5547 2.00000
41 -15.4418 2.00000
42 -15.1199 2.00000
43 -15.0460 2.00000
44 -13.1713 2.00000
45 -8.2985 2.00000
46 -7.4936 2.00000
47 -7.1827 2.00000
48 -6.7107 2.00000
49 -6.3680 2.00000
50 -6.0160 2.00000
51 -5.7371 2.00000
52 -5.3742 2.00000
53 -4.3774 2.00000
54 -4.2824 2.00000
55 -3.9334 2.00000
56 -3.8842 2.00000
57 -3.5114 2.00000
58 -3.3302 2.00000
59 -3.1202 2.00000
60 -3.0919 2.00000
61 -2.9486 2.00000
62 -2.8037 2.00000
63 -2.4978 2.00000
64 -2.4158 2.00000
65 -2.2020 2.00000
66 -2.1474 2.00000
67 -1.8814 2.00000
68 -1.8134 2.00000
69 -1.6012 2.00000
70 -1.5081 2.00000
71 -1.4429 2.00000
72 -1.1425 2.00000
73 -0.7969 2.00000
74 -0.7643 2.00000
75 -0.6733 2.00000
76 -0.5738 2.00000
77 -0.5404 2.00000
78 -0.5033 2.00000
79 -0.3590 2.00000
80 -0.2773 2.00000
81 -0.1755 2.00000
82 -0.1671 2.00000
83 -0.1154 2.00000
84 0.6550 2.00000
85 1.2648 2.06818
86 1.6119 0.16067
87 1.6699 -0.01910
88 2.6917 -0.00000
89 2.9936 -0.00000
90 4.3741 -0.00000
91 4.7072 -0.00000
92 5.0265 -0.00000
93 5.0832 -0.00000
94 5.4306 -0.00000
95 6.3248 -0.00000
96 6.5055 -0.00000
97 6.7494 -0.00000
98 6.9123 0.00000
99 7.3155 0.00000
100 7.4041 0.00000
101 7.6402 0.00000
102 8.2310 0.00000
k-point 4 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -26.5133 2.00000
2 -21.0528 2.00000
3 -20.9102 2.00000
4 -20.8394 2.00000
5 -20.7744 2.00000
6 -20.7054 2.00000
7 -20.6062 2.00000
8 -20.4692 2.00000
9 -20.4127 2.00000
10 -20.3469 2.00000
11 -20.3117 2.00000
12 -20.3005 2.00000
13 -20.2479 2.00000
14 -20.2273 2.00000
15 -20.1928 2.00000
16 -20.1872 2.00000
17 -20.1646 2.00000
18 -20.1369 2.00000
19 -20.1117 2.00000
20 -20.1050 2.00000
21 -20.0546 2.00000
22 -20.0472 2.00000
23 -20.0172 2.00000
24 -20.0113 2.00000
25 -19.9920 2.00000
26 -19.9738 2.00000
27 -19.9613 2.00000
28 -19.9187 2.00000
29 -19.8725 2.00000
30 -19.8490 2.00000
31 -19.7997 2.00000
32 -18.3492 2.00000
33 -17.8717 2.00000
34 -17.7258 2.00000
35 -16.8434 2.00000
36 -16.5920 2.00000
37 -16.1880 2.00000
38 -15.9091 2.00000
39 -15.6843 2.00000
40 -15.4636 2.00000
41 -15.4074 2.00000
42 -15.2137 2.00000
43 -15.0958 2.00000
44 -13.1588 2.00000
45 -8.1638 2.00000
46 -6.9800 2.00000
47 -6.8077 2.00000
48 -6.4720 2.00000
49 -6.3063 2.00000
50 -6.0217 2.00000
51 -5.6991 2.00000
52 -5.6714 2.00000
53 -5.4761 2.00000
54 -5.0269 2.00000
55 -4.4958 2.00000
56 -4.2842 2.00000
57 -3.7009 2.00000
58 -3.5458 2.00000
59 -3.3125 2.00000
60 -3.1529 2.00000
61 -2.9778 2.00000
62 -2.8779 2.00000
63 -2.3935 2.00000
64 -2.3829 2.00000
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Hartree 16001.46415 15994.20300-12169.36509 40.09767 -32.28776 -76.44405
E(xc) -852.70066 -852.69297 -851.75336 0.36654 -0.18807 -0.36493
Local -29932.20806-29920.52494 27394.41462 -124.50814 104.82778 230.44147
n-local 16.91495 17.50014 14.12413 -0.08755 1.58824 -1.65465
augment 1192.91325 1192.71338 1189.74719 -1.17746 0.91516 2.01452
Kinetic 2434.91286 2433.45022 2372.72490 -13.37299 6.29348 16.35200
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9946523 -7.1476086 -3.8817727 1.7670346 -6.2355404 -5.5531132
in kB -25.5881065 -26.1476569 -14.2004504 6.4642341 -22.8110940 -20.3146127
external PRESSURE = -21.9787379 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 437.96
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 19.515617140 0.000000000 0.000000000 0.051241013
length of vectors
4.737270000 4.737270000 19.515617140 0.211092042 0.211092042 0.051241013
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.196E+02 -.256E+02 -.121E+02 -.226E+02 0.313E+02 0.134E+02 0.284E+01 -.502E+01 -.503E+00 0.267E-03 -.220E-03 -.703E-02
-.230E+02 0.586E+01 -.230E+04 0.229E+02 -.566E+01 0.229E+04 0.135E+00 -.105E+00 0.404E+01 -.136E-03 0.170E-03 -.469E-02
0.209E+02 -.546E-01 -.123E+04 -.184E+02 -.282E+01 0.123E+04 -.220E+01 0.247E+01 0.676E+00 -.489E-05 -.124E-03 -.416E-02
0.126E+02 0.128E+02 0.123E+04 -.124E+02 -.128E+02 -.123E+04 -.536E+00 -.455E+00 -.614E+00 -.221E-04 0.994E-04 0.463E-02
-.134E+02 -.121E+02 0.230E+04 0.134E+02 0.122E+02 -.229E+04 0.124E+00 -.866E-01 -.386E+01 0.154E-03 -.787E-04 0.264E-02
-.209E+02 -.366E+02 0.292E+02 0.190E+02 0.367E+02 -.308E+02 0.242E+01 0.644E+00 0.110E+01 -.181E-03 -.797E-03 0.680E-02
-.441E+02 -.530E+02 -.433E+03 0.436E+02 0.550E+02 0.429E+03 0.367E+00 -.201E+01 0.423E+01 -.416E-03 -.304E-03 -.415E-02
0.706E+02 -.831E+02 0.102E+03 -.796E+02 0.946E+02 -.116E+03 0.872E+01 -.113E+02 0.142E+02 0.662E-03 -.435E-03 -.445E-02
0.673E+02 -.654E+02 -.106E+04 -.789E+02 0.767E+02 0.108E+04 0.115E+02 -.113E+02 -.180E+02 -.103E-02 0.103E-02 -.897E-03
-.612E+02 0.651E+02 -.104E+04 0.727E+02 -.771E+02 0.106E+04 -.114E+02 0.120E+02 -.171E+02 0.103E-02 -.107E-02 -.102E-02
-.832E+02 0.610E+02 -.407E+01 0.904E+02 -.561E+02 0.262E+02 -.712E+01 -.550E+01 -.246E+02 -.719E-03 0.756E-03 -.441E-02
0.504E+02 0.451E+02 -.482E+03 -.532E+02 -.457E+02 0.482E+03 0.280E+01 0.551E+00 0.134E+00 0.328E-03 0.440E-03 -.413E-02
-.449E+02 0.501E+02 0.457E+03 0.455E+02 -.522E+02 -.455E+03 -.758E+00 0.213E+01 -.219E+01 -.500E-04 0.647E-04 0.272E-02
0.674E+02 0.669E+02 0.106E+04 -.790E+02 -.785E+02 -.108E+04 0.115E+02 0.115E+02 0.180E+02 0.163E-03 0.160E-03 0.131E-02
0.792E+02 0.767E+02 -.714E+02 -.861E+02 -.822E+02 0.791E+02 0.566E+01 0.402E+01 -.689E+01 0.674E-03 0.657E-03 0.275E-02
0.492E+02 -.464E+02 0.457E+03 -.511E+02 0.471E+02 -.455E+03 0.195E+01 -.929E+00 -.240E+01 0.677E-04 -.677E-05 0.271E-02
-.667E+02 -.663E+02 -.534E+02 0.712E+02 0.724E+02 0.531E+02 -.304E+01 -.486E+01 0.201E+01 -.362E-03 -.400E-03 0.221E-02
-.631E+02 -.628E+02 0.105E+04 0.747E+02 0.745E+02 -.106E+04 -.116E+02 -.116E+02 0.167E+02 -.161E-03 -.161E-03 0.132E-02
-.160E+03 -.133E+03 0.358E+02 0.204E+03 0.169E+03 -.681E+02 -.342E+02 -.271E+02 0.219E+02 -.212E-02 -.208E-02 0.299E-02
0.158E+03 0.173E+03 -.425E+02 -.194E+03 -.217E+03 0.767E+02 0.280E+02 0.351E+02 -.236E+02 0.111E-02 0.860E-03 -.281E-02
-.183E+02 0.359E+02 0.807E+02 0.188E+02 -.375E+02 -.841E+02 -.328E+00 0.192E+01 0.601E+01 -.182E-03 0.218E-03 -.533E-03
-.506E+00 0.233E+01 -.480E+02 -.370E-01 -.250E+01 0.456E+02 -.186E+00 -.119E+00 -.698E+00 0.439E-04 0.109E-04 0.176E-03
-----------------------------------------------------------------------------------------------
-.471E+01 0.100E+02 0.113E+02 -.354E-13 0.131E-12 -.135E-12 0.468E+01 -.100E+02 -.114E+02 -.885E-03 -.121E-02 -.805E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.00442 2.52225 6.47005 -0.155303 0.686689 0.747898
2.20987 2.48199 9.62180 0.018938 0.094674 0.076212
4.58500 0.05799 8.23370 0.226254 -0.401638 0.288992
0.34811 0.36830 19.31299 -0.402033 -0.396763 -0.272667
2.69437 2.71434 17.92324 0.085794 0.070314 -0.145267
2.58501 2.60915 1.55980 0.471740 0.661665 -0.413202
3.07723 3.45995 8.04511 -0.055801 -0.088498 -0.016848
0.71688 4.01230 6.47059 -0.293296 0.283686 0.079816
0.81158 3.84056 9.94344 -0.062486 0.053332 -0.169143
3.56216 1.07696 9.88565 0.078748 -0.076592 -0.247312
3.58469 1.18907 6.52450 0.077813 -0.635534 -2.442131
1.18073 1.57199 8.10825 0.033719 0.014084 -0.218771
3.58944 1.71716 19.46975 -0.198132 0.097757 0.155144
1.31517 1.33876 17.59832 -0.099096 -0.101190 0.303007
1.18178 1.21383 1.54461 -1.297929 -1.472892 0.811048
1.70432 3.61603 19.46679 0.073754 -0.156720 0.104440
4.03833 4.05340 1.52601 1.491179 1.245349 1.675310
4.07446 4.09351 17.65636 0.034015 0.025105 0.100484
2.66856 2.53265 3.60079 9.088745 8.554482 -10.403024
2.08615 1.98820 4.44031 -8.560446 -8.512806 10.564845
3.62965 0.86723 5.52801 0.171375 0.340844 2.568337
0.29074 0.14095 2.62079 -0.727554 -0.285347 -3.147169
-----------------------------------------------------------------------------------
total drift: -0.032297 0.006907 -0.045470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -118.3057256839 eV
energy without entropy= -118.3025899118 energy(sigma->0) = -118.30468043
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 16.1 %
volume of typ 2: 5.2 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.871 0.847 10.139 11.857
2 0.893 0.879 10.110 11.883
3 0.791 0.800 10.145 11.736
4 0.788 0.805 10.146 11.738
5 0.893 0.882 10.111 11.885
6 0.850 0.849 10.153 11.852
7 1.261 2.859 0.003 4.123
8 1.273 2.787 0.003 4.064
9 1.280 2.749 0.003 4.033
10 1.279 2.751 0.003 4.034
11 1.258 2.857 0.007 4.122
12 1.260 2.870 0.004 4.134
13 1.262 2.862 0.003 4.127
14 1.281 2.746 0.003 4.031
15 1.270 2.790 0.003 4.063
16 1.262 2.862 0.003 4.127
17 1.274 2.744 0.002 4.019
18 1.279 2.752 0.003 4.035
19 1.260 2.939 0.052 4.251
20 1.265 2.920 0.052 4.238
21 0.134 0.004 0.000 0.138
22 0.076 0.001 0.000 0.077
--------------------------------------------------
tot 23.06 44.56 60.95 128.57
total amount of memory used by VASP MPI-rank0 312536. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3233. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 254761. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1017.584
User time (sec): 851.989
System time (sec): 165.594
Elapsed time (sec): 1019.472
Maximum memory used (kb): 928548.
Average memory used (kb): N/A
Minor page faults: 371958
Major page faults: 0
Voluntary context switches: 46385