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 2024.01.30 23:03:37
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 = 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 0.77 0.32 0.73 0.75
NPAR = 4
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
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 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 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
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 N 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
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 = 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 = 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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.504 0.512 0.513- 31 1.90 32 1.93 24 2.04 2 2.16 34 2.49
2 0.574 0.606 0.431- 7 1.51 3 1.53 6 1.53 1 2.16
3 0.578 0.696 0.479- 11 1.10 10 1.10 4 1.53 2 1.53
4 0.651 0.686 0.549- 12 1.09 13 1.10 3 1.53 5 1.55
5 0.713 0.611 0.515- 14 1.09 15 1.10 6 1.53 4 1.55
6 0.673 0.579 0.426- 16 1.10 17 1.10 2 1.53 5 1.53
7 0.528 0.608 0.341- 19 1.10 20 1.10 18 1.10 2 1.51
8 0.507 0.520 0.739- 25 1.08 27 1.09 26 1.09 34 1.44
9 0.622 0.419 0.692- 29 1.08 30 1.09 28 1.09 34 1.44
10 0.598 0.746 0.429- 3 1.10
11 0.514 0.718 0.506- 3 1.10
12 0.686 0.749 0.560- 4 1.09
13 0.622 0.667 0.613- 4 1.10
14 0.782 0.633 0.506- 5 1.09
15 0.714 0.556 0.563- 5 1.10
16 0.684 0.508 0.412- 6 1.10
17 0.702 0.616 0.370- 6 1.10
18 0.564 0.655 0.297- 7 1.10
19 0.459 0.630 0.346- 7 1.10
20 0.529 0.542 0.308- 7 1.10
21 0.456 0.364 0.469- 31 0.98
22 0.353 0.544 0.596- 32 1.00
23 0.304 0.425 0.390- 33 1.02
24 0.388 0.445 0.534- 1 2.04
25 0.464 0.575 0.720- 8 1.08
26 0.463 0.469 0.767- 8 1.09
27 0.546 0.544 0.795- 8 1.09
28 0.666 0.441 0.745- 9 1.09
29 0.664 0.396 0.638- 9 1.08
30 0.586 0.362 0.718- 9 1.09
31 0.515 0.389 0.484- 21 0.98 1 1.90
32 0.386 0.554 0.539- 22 1.00 1 1.93
33 0.344 0.405 0.440- 23 1.02
34 0.564 0.492 0.667- 8 1.44 9 1.44 1 2.49
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 .
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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.504412310 0.511558890 0.513349960
0.574446110 0.605941330 0.430622450
0.577762370 0.695856110 0.478663420
0.650834400 0.685991690 0.549102300
0.712862320 0.610551690 0.514966050
0.672752770 0.578917490 0.426494980
0.528486200 0.607640740 0.340850330
0.506912140 0.519862650 0.738698980
0.621511020 0.419331130 0.691763980
0.597654650 0.745871010 0.428631980
0.513711240 0.718380870 0.506028330
0.686013740 0.749004670 0.559675310
0.621639790 0.667103190 0.613321520
0.781776670 0.632792270 0.506250360
0.714343110 0.555743050 0.563250770
0.684382390 0.508049450 0.412130310
0.702409240 0.616328380 0.370486160
0.563890320 0.654848030 0.297288340
0.459311040 0.630393650 0.346133660
0.529389910 0.542320610 0.308035300
0.456427390 0.364020110 0.469044570
0.353348250 0.544041950 0.596372410
0.303773460 0.425070180 0.389532180
0.387911250 0.444807460 0.534204370
0.464208280 0.575164940 0.720322350
0.462829990 0.469454600 0.766761740
0.546320530 0.543768970 0.794575720
0.666448870 0.440684950 0.744856560
0.663608780 0.395977650 0.637809440
0.585770820 0.362160020 0.718061770
0.515158860 0.388649550 0.484272410
0.385523670 0.553776750 0.538508060
0.343999890 0.404941320 0.440399450
0.563784550 0.492042480 0.666906450
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
28 28
29 29
30 30
31 31
32 32
33 33
34 34
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 64
number of dos NEDOS = 301 number of ions NIONS = 34
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 8 21 3 1
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 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. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -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= -0.514E-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 = 118.71 12.01 1.00 16.00 14.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 90.0000 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 = 0.39E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 99.26 669.87
Fermi-wavevector in a.u.,A,eV,Ry = 0.489100 0.924265 3.254771 0.239219
Thomas-Fermi vector in A = 1.491258
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 19
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.50441231 0.51155889 0.51334996
0.57444611 0.60594133 0.43062245
0.57776237 0.69585611 0.47866342
0.65083440 0.68599169 0.54910230
0.71286232 0.61055169 0.51496605
0.67275277 0.57891749 0.42649498
0.52848620 0.60764074 0.34085033
0.50691214 0.51986265 0.73869898
0.62151102 0.41933113 0.69176398
0.59765465 0.74587101 0.42863198
0.51371124 0.71838087 0.50602833
0.68601374 0.74900467 0.55967531
0.62163979 0.66710319 0.61332152
0.78177667 0.63279227 0.50625036
0.71434311 0.55574305 0.56325077
0.68438239 0.50804945 0.41213031
0.70240924 0.61632838 0.37048616
0.56389032 0.65484803 0.29728834
0.45931104 0.63039365 0.34613366
0.52938991 0.54232061 0.30803530
0.45642739 0.36402011 0.46904457
0.35334825 0.54404195 0.59637241
0.30377346 0.42507018 0.38953218
0.38791125 0.44480746 0.53420437
0.46420828 0.57516494 0.72032235
0.46282999 0.46945460 0.76676174
0.54632053 0.54376897 0.79457572
0.66644887 0.44068495 0.74485656
0.66360878 0.39597765 0.63780944
0.58577082 0.36216002 0.71806177
0.51515886 0.38864955 0.48427241
0.38552367 0.55377675 0.53850806
0.34399989 0.40494132 0.44039945
0.56378455 0.49204248 0.66690645
position of ions in cartesian coordinates (Angst):
7.56618465 7.67338335 7.70024940
8.61669165 9.08911995 6.45933675
8.66643555 10.43784165 7.17995130
9.76251600 10.28987535 8.23653450
10.69293480 9.15827535 7.72449075
10.09129155 8.68376235 6.39742470
7.92729300 9.11461110 5.11275495
7.60368210 7.79793975 11.08048470
9.32266530 6.28996695 10.37645970
8.96481975 11.18806515 6.42947970
7.70566860 10.77571305 7.59042495
10.29020610 11.23507005 8.39512965
9.32459685 10.00654785 9.19982280
11.72665005 9.49188405 7.59375540
10.71514665 8.33614575 8.44876155
10.26573585 7.62074175 6.18195465
10.53613860 9.24492570 5.55729240
8.45835480 9.82272045 4.45932510
6.88966560 9.45590475 5.19200490
7.94084865 8.13480915 4.62052950
6.84641085 5.46030165 7.03566855
5.30022375 8.16062925 8.94558615
4.55660190 6.37605270 5.84298270
5.81866875 6.67211190 8.01306555
6.96312420 8.62747410 10.80483525
6.94244985 7.04181900 11.50142610
8.19480795 8.15653455 11.91863580
9.99673305 6.61027425 11.17284840
9.95413170 5.93966475 9.56714160
8.78656230 5.43240030 10.77092655
7.72738290 5.82974325 7.26408615
5.78285505 8.30665125 8.07762090
5.15999835 6.07411980 6.60599175
8.45676825 7.38063720 10.00359675
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 190837. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4354. kBytes
fftplans : 36847. kBytes
grid : 103321. kBytes
one-center: 528. kBytes
wavefun : 15787. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 90.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2756
Maximum index for augmentation-charges 1630 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.5832794E+03 (-0.2561504E+04)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10531.68306319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.32911237
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = -0.02362269
eigenvalues EBANDS = -781.72879788
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 583.27941239 eV
energy without entropy = 583.30303508 energy(sigma->0) = 583.28728662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5480967E+03 (-0.5234816E+03)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10531.68306319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.32911237
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159598
eigenvalues EBANDS = -1329.86072405
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.18270489 eV
energy without entropy = 35.17110891 energy(sigma->0) = 35.17883957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2144828E+03 (-0.2128327E+03)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10531.68306319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.32911237
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1544.34351737
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.30008859 eV
energy without entropy = -179.31168440 energy(sigma->0) = -179.30395386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1955656E+02 (-0.1943727E+02)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10531.68306319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.32911237
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1563.90008165
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.85665288 eV
energy without entropy = -198.86824869 energy(sigma->0) = -198.86051815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4390231E+00 (-0.4383575E+00)
number of electron 90.0000020 magnetization
augmentation part 11.6058674 magnetization
Broyden mixing:
rms(total) = 0.24379E+01 rms(broyden)= 0.24362E+01
rms(prec ) = 0.28919E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10531.68306319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.32911237
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1564.33910480
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.29567603 eV
energy without entropy = -199.30727184 energy(sigma->0) = -199.29954130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1935516E+02 (-0.4912133E+01)
number of electron 90.0000012 magnetization
augmentation part 10.8603322 magnetization
Broyden mixing:
rms(total) = 0.11844E+01 rms(broyden)= 0.11836E+01
rms(prec ) = 0.13273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10700.70570061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.81750024
PAW double counting = 5117.35741204 -5165.38973421
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1385.97708751
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.94051193 eV
energy without entropy = -179.95210775 energy(sigma->0) = -179.94437720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.2173374E+01 (-0.9201351E+00)
number of electron 90.0000012 magnetization
augmentation part 10.7997487 magnetization
Broyden mixing:
rms(total) = 0.67490E+00 rms(broyden)= 0.67470E+00
rms(prec ) = 0.74355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
1.0291 1.6366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10766.52464257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.17410429
PAW double counting = 6322.60261131 -6372.24779917
entropy T*S EENTRO = 0.01160893
eigenvalues EBANDS = -1319.72852286
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.76713777 eV
energy without entropy = -177.77874670 energy(sigma->0) = -177.77100741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.7161891E+00 (-0.2012753E+00)
number of electron 90.0000015 magnetization
augmentation part 10.7714456 magnetization
Broyden mixing:
rms(total) = 0.30803E+00 rms(broyden)= 0.30777E+00
rms(prec ) = 0.35578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
2.1989 1.1654 0.7557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10809.36924335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.49756669
PAW double counting = 7241.54419336 -7293.16850658
entropy T*S EENTRO = 0.01159773
eigenvalues EBANDS = -1276.51205881
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.05094867 eV
energy without entropy = -177.06254640 energy(sigma->0) = -177.05481458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.2130849E+00 (-0.6379170E-01)
number of electron 90.0000014 magnetization
augmentation part 10.7771648 magnetization
Broyden mixing:
rms(total) = 0.93476E-01 rms(broyden)= 0.93135E-01
rms(prec ) = 0.13621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
2.2546 1.2272 1.1445 0.6662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10835.95307232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.70064396
PAW double counting = 7707.34454005 -7759.72135178
entropy T*S EENTRO = 0.01177942
eigenvalues EBANDS = -1250.16590538
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.83786375 eV
energy without entropy = -176.84964318 energy(sigma->0) = -176.84179023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.4373973E-01 (-0.1283140E-01)
number of electron 90.0000014 magnetization
augmentation part 10.7546886 magnetization
Broyden mixing:
rms(total) = 0.51048E-01 rms(broyden)= 0.51005E-01
rms(prec ) = 0.87949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
2.1864 1.6641 0.9448 0.9448 0.6821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10850.17616235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.12774150
PAW double counting = 7784.97727007 -7837.42537401
entropy T*S EENTRO = 0.01164620
eigenvalues EBANDS = -1236.25474772
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.79412402 eV
energy without entropy = -176.80577022 energy(sigma->0) = -176.79800609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1510301E-01 (-0.2331021E-02)
number of electron 90.0000014 magnetization
augmentation part 10.7584603 magnetization
Broyden mixing:
rms(total) = 0.31012E-01 rms(broyden)= 0.30981E-01
rms(prec ) = 0.64929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
2.1319 2.1319 1.1009 1.1009 0.6998 0.6998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10857.81180825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.20952571
PAW double counting = 7778.10342920 -7830.54634739
entropy T*S EENTRO = 0.01170213
eigenvalues EBANDS = -1228.69102470
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.77902101 eV
energy without entropy = -176.79072314 energy(sigma->0) = -176.78292172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1031855E-01 (-0.2031031E-02)
number of electron 90.0000014 magnetization
augmentation part 10.7641341 magnetization
Broyden mixing:
rms(total) = 0.22595E-01 rms(broyden)= 0.22572E-01
rms(prec ) = 0.46825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
2.4713 2.4713 1.3037 0.9708 0.9708 0.6812 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10868.63038487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.34543275
PAW double counting = 7758.62838866 -7811.02362719
entropy T*S EENTRO = 0.01162461
eigenvalues EBANDS = -1218.04563871
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.76870247 eV
energy without entropy = -176.78032708 energy(sigma->0) = -176.77257734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3315948E-02 (-0.1614993E-02)
number of electron 90.0000014 magnetization
augmentation part 10.7595198 magnetization
Broyden mixing:
rms(total) = 0.13425E-01 rms(broyden)= 0.13409E-01
rms(prec ) = 0.28399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
2.9005 2.6184 1.2934 1.2934 0.9830 0.9830 0.6738 0.5839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10879.64334809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.52213218
PAW double counting = 7741.94330513 -7794.23886035
entropy T*S EENTRO = 0.01167909
eigenvalues EBANDS = -1207.30579677
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.76538652 eV
energy without entropy = -176.77706561 energy(sigma->0) = -176.76927955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.5203594E-02 (-0.5149294E-03)
number of electron 90.0000014 magnetization
augmentation part 10.7579495 magnetization
Broyden mixing:
rms(total) = 0.95942E-02 rms(broyden)= 0.95884E-02
rms(prec ) = 0.18084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
4.1377 2.4368 2.2587 1.3759 0.9527 0.9527 0.9504 0.6801 0.5714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10886.22881282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57850174
PAW double counting = 7729.61333887 -7781.84998745
entropy T*S EENTRO = 0.01165162
eigenvalues EBANDS = -1200.84078436
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.77059011 eV
energy without entropy = -176.78224173 energy(sigma->0) = -176.77447398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1087397E-01 (-0.2974162E-03)
number of electron 90.0000014 magnetization
augmentation part 10.7582682 magnetization
Broyden mixing:
rms(total) = 0.57896E-02 rms(broyden)= 0.57863E-02
rms(prec ) = 0.97815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6806
5.0327 2.6156 2.3212 1.3502 1.3502 0.9829 0.9829 0.9141 0.6848 0.5717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10891.29041219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.60781331
PAW double counting = 7730.30652322 -7782.50752325
entropy T*S EENTRO = 0.01166098
eigenvalues EBANDS = -1195.85502844
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.78146409 eV
energy without entropy = -176.79312507 energy(sigma->0) = -176.78535108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.8557891E-02 (-0.1294119E-03)
number of electron 90.0000014 magnetization
augmentation part 10.7585376 magnetization
Broyden mixing:
rms(total) = 0.38469E-02 rms(broyden)= 0.38424E-02
rms(prec ) = 0.62200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7525
5.9597 2.7558 2.0965 2.0965 0.9859 0.9859 1.1553 1.0747 0.9082 0.6859
0.5731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10892.57050031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.59450972
PAW double counting = 7730.52859918 -7782.72529869
entropy T*S EENTRO = 0.01166732
eigenvalues EBANDS = -1194.57450149
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.79002198 eV
energy without entropy = -176.80168930 energy(sigma->0) = -176.79391109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.5371803E-02 (-0.5796159E-04)
number of electron 90.0000014 magnetization
augmentation part 10.7586590 magnetization
Broyden mixing:
rms(total) = 0.20900E-02 rms(broyden)= 0.20878E-02
rms(prec ) = 0.35738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7966
6.5936 3.0087 2.2802 2.0987 1.1859 1.1859 1.0093 1.0093 0.9648 0.9648
0.6843 0.5734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10892.82017525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57943666
PAW double counting = 7732.56460226 -7784.77180241
entropy T*S EENTRO = 0.01166171
eigenvalues EBANDS = -1194.30461905
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.79539378 eV
energy without entropy = -176.80705549 energy(sigma->0) = -176.79928102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2691756E-02 (-0.2598174E-04)
number of electron 90.0000014 magnetization
augmentation part 10.7583735 magnetization
Broyden mixing:
rms(total) = 0.13029E-02 rms(broyden)= 0.13012E-02
rms(prec ) = 0.22471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9131
7.3448 3.7267 2.2953 2.2953 1.7061 1.2378 1.0798 1.0798 0.9575 0.9575
0.9324 0.5733 0.6843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10892.95130487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57587457
PAW double counting = 7734.01006128 -7786.22225242
entropy T*S EENTRO = 0.01166591
eigenvalues EBANDS = -1194.16763230
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.79808554 eV
energy without entropy = -176.80975145 energy(sigma->0) = -176.80197418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1935394E-02 (-0.1761184E-04)
number of electron 90.0000014 magnetization
augmentation part 10.7584361 magnetization
Broyden mixing:
rms(total) = 0.58350E-03 rms(broyden)= 0.58318E-03
rms(prec ) = 0.10970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
7.7709 4.1171 2.4342 2.4342 1.6114 1.2244 1.2244 1.0944 1.0944 0.9659
0.9659 0.9209 0.5733 0.6843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10892.96984974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57081671
PAW double counting = 7733.92181163 -7786.13670884
entropy T*S EENTRO = 0.01166732
eigenvalues EBANDS = -1194.14326030
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.80002093 eV
energy without entropy = -176.81168825 energy(sigma->0) = -176.80391004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.5193679E-03 (-0.2640998E-05)
number of electron 90.0000014 magnetization
augmentation part 10.7583655 magnetization
Broyden mixing:
rms(total) = 0.39602E-03 rms(broyden)= 0.39561E-03
rms(prec ) = 0.74049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0053
8.0497 4.7339 2.6185 2.6185 1.7766 1.7766 1.0983 1.0983 1.1649 0.9636
0.9636 0.5734 0.6844 1.0555 0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10893.00887221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57129003
PAW double counting = 7733.65922331 -7785.87283030
entropy T*S EENTRO = 0.01166848
eigenvalues EBANDS = -1194.10652189
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.80054030 eV
energy without entropy = -176.81220878 energy(sigma->0) = -176.80442979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3891851E-03 (-0.1978921E-05)
number of electron 90.0000014 magnetization
augmentation part 10.7583468 magnetization
Broyden mixing:
rms(total) = 0.21907E-03 rms(broyden)= 0.21889E-03
rms(prec ) = 0.39867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0116
8.1792 5.2160 2.8560 2.4819 2.1493 1.6476 1.1807 1.1807 1.1023 1.1023
0.5734 0.6844 0.9653 0.9653 0.9998 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10892.99515190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57046229
PAW double counting = 7733.19680806 -7785.41003126
entropy T*S EENTRO = 0.01166846
eigenvalues EBANDS = -1194.12018743
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.80092948 eV
energy without entropy = -176.81259794 energy(sigma->0) = -176.80481897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.9868257E-04 (-0.4021284E-06)
number of electron 90.0000014 magnetization
augmentation part 10.7583429 magnetization
Broyden mixing:
rms(total) = 0.12810E-03 rms(broyden)= 0.12804E-03
rms(prec ) = 0.25721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0520
8.2492 5.7103 3.1634 2.5547 2.3373 1.6597 1.6597 0.5734 1.1061 1.1061
0.6844 0.9647 0.9647 1.1356 1.1356 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10893.00164449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57068611
PAW double counting = 7733.31290161 -7785.52596230
entropy T*S EENTRO = 0.01166865
eigenvalues EBANDS = -1194.11418004
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.80102817 eV
energy without entropy = -176.81269682 energy(sigma->0) = -176.80491772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7455019E-04 (-0.3305829E-06)
number of electron 90.0000014 magnetization
augmentation part 10.7583546 magnetization
Broyden mixing:
rms(total) = 0.84470E-04 rms(broyden)= 0.84433E-04
rms(prec ) = 0.14824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0880
8.3585 6.1626 3.7453 2.4473 2.4473 2.1473 1.4892 1.2986 1.2986 0.5734
1.0984 1.0984 0.6844 0.9660 0.9660 0.9028 0.9498 0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10893.01178737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57058652
PAW double counting = 7733.29764528 -7785.51084469
entropy T*S EENTRO = 0.01166861
eigenvalues EBANDS = -1194.10387334
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.80110272 eV
energy without entropy = -176.81277132 energy(sigma->0) = -176.80499225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2009403E-04 (-0.1280071E-06)
number of electron 90.0000014 magnetization
augmentation part 10.7583510 magnetization
Broyden mixing:
rms(total) = 0.52808E-04 rms(broyden)= 0.52780E-04
rms(prec ) = 0.93789E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1026
8.3941 6.4361 4.0512 2.6100 2.6100 2.1246 1.4852 1.4852 1.3451 1.2679
1.0887 1.0887 0.5734 0.6844 0.9607 0.9607 1.0167 0.9084 0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10893.01818878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57057765
PAW double counting = 7733.31947824 -7785.53262466
entropy T*S EENTRO = 0.01166858
eigenvalues EBANDS = -1194.09753613
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.80112281 eV
energy without entropy = -176.81279140 energy(sigma->0) = -176.80501234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1124904E-04 (-0.6679487E-07)
number of electron 90.0000014 magnetization
augmentation part 10.7583482 magnetization
Broyden mixing:
rms(total) = 0.33749E-04 rms(broyden)= 0.33732E-04
rms(prec ) = 0.57321E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1468
8.5348 6.8584 4.5475 2.9456 2.3032 2.2324 2.2324 1.4340 1.4340 1.2699
1.0937 1.0937 0.5734 0.6844 0.9623 0.9623 0.9957 0.9957 0.9520 0.8316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10893.02418565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57058433
PAW double counting = 7733.34724882 -7785.56062815
entropy T*S EENTRO = 0.01166851
eigenvalues EBANDS = -1194.09132420
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.80113406 eV
energy without entropy = -176.81280257 energy(sigma->0) = -176.80502356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5223176E-05 (-0.3110014E-07)
number of electron 90.0000014 magnetization
augmentation part 10.7583482 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6727.20150762
-Hartree energ DENC = -10893.02431605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57053707
PAW double counting = 7733.31283075 -7785.52615263
entropy T*S EENTRO = 0.01166848
eigenvalues EBANDS = -1194.09120921
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.80113928 eV
energy without entropy = -176.81280777 energy(sigma->0) = -176.80502878
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.3663 2 -59.2405 3 -58.5018 4 -58.1515 5 -58.1655
6 -58.5005 7 -58.4928 8 -58.3093 9 -58.1430 10 -41.6424
11 -41.7267 12 -41.3905 13 -41.2358 14 -41.3927 15 -41.2601
16 -41.6880 17 -41.6395 18 -41.8025 19 -41.8076 20 -41.7713
21 -43.1917 22 -44.9079 23 -42.4443 24 -42.7978 25 -41.5287
26 -41.1413 27 -41.2443 28 -41.1279 29 -41.2168 30 -40.9681
31 -79.5466 32 -81.1771 33 -78.3100 34 -72.0459
E-fermi : -3.6229 XC(G=0): -1.1534 alpha+bet : -0.6088
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6955 2.00000
2 -26.3075 2.00000
3 -25.8746 2.00000
4 -25.8327 2.00000
5 -25.7477 2.00000
6 -24.3177 2.00000
7 -23.0155 2.00000
8 -21.4988 2.00000
9 -21.1396 2.00000
10 -21.0318 2.00000
11 -18.5359 2.00000
12 -17.5897 2.00000
13 -16.7458 2.00000
14 -16.1178 2.00000
15 -14.2275 2.00000
16 -13.8222 2.00000
17 -13.7723 2.00000
18 -12.9927 2.00000
19 -12.0138 2.00000
20 -11.4085 2.00000
21 -11.3871 2.00000
22 -11.0475 2.00000
23 -10.5352 2.00000
24 -10.3735 2.00000
25 -10.2723 2.00000
26 -10.1220 2.00000
27 -10.0664 2.00000
28 -9.8478 2.00000
29 -9.0631 2.00000
30 -8.8988 2.00000
31 -8.6375 2.00000
32 -8.5350 2.00000
33 -8.2869 2.00000
34 -8.2238 2.00000
35 -8.2002 2.00000
36 -7.9918 2.00000
37 -7.8084 2.00000
38 -7.7190 2.00000
39 -7.2859 2.00000
40 -7.0188 2.00000
41 -6.8502 2.00000
42 -5.9473 2.00000
43 -5.4203 2.00000
44 -5.0277 2.00000
45 -3.7913 2.00009
46 -2.9966 -0.00009
47 -1.4505 -0.00000
48 -0.5904 -0.00000
49 -0.3087 -0.00000
50 -0.1878 -0.00000
51 0.0870 -0.00000
52 0.3567 -0.00000
53 0.3600 -0.00000
54 0.4819 -0.00000
55 0.6229 -0.00000
56 0.6904 -0.00000
57 0.7854 -0.00000
58 0.8313 -0.00000
59 0.9124 -0.00000
60 1.1174 -0.00000
61 1.1426 -0.00000
62 1.1805 -0.00000
63 1.2263 -0.00000
64 1.2539 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.331 -0.054 -0.012 -0.014 -0.002 7.730 0.025 0.005
-0.054 -25.311 -0.013 0.013 0.018 0.025 7.720 0.006
-0.012 -0.013 -25.380 -0.021 0.064 0.005 0.006 7.753
-0.014 0.013 -0.021 -25.422 -0.048 0.007 -0.006 0.010
-0.002 0.018 0.064 -0.048 -25.328 0.001 -0.008 -0.030
7.730 0.025 0.005 0.007 0.001 2.351 -0.012 -0.003
0.025 7.720 0.006 -0.006 -0.008 -0.012 2.350 -0.002
0.005 0.006 7.753 0.010 -0.030 -0.003 -0.002 2.336
0.007 -0.006 0.010 7.773 0.023 -0.003 0.004 -0.006
0.001 -0.008 -0.030 0.023 7.729 -0.000 0.003 0.012
0.002 -0.002 -0.003 -0.004 -0.003 0.002 0.002 -0.005
-0.005 0.005 0.007 0.012 0.011 -0.001 -0.004 0.005
-0.011 0.002 -0.001 -0.000 -0.001 -0.006 -0.005 0.002
-0.000 0.002 0.003 -0.011 0.000 0.001 0.000 -0.009
0.002 -0.000 0.006 0.002 -0.011 -0.002 0.001 0.002
-0.016 0.003 -0.001 -0.001 -0.001 -0.010 -0.008 0.003
-0.001 0.002 0.005 -0.016 0.001 0.002 0.000 -0.016
0.003 -0.001 0.010 0.004 -0.018 -0.004 0.002 0.004
total augmentation occupancy for first ion, spin component: 1
2.006 -0.002 -0.000 -0.000 -0.000 0.022 -0.009 0.002 -0.001 -0.003 0.007 0.000 0.110 -0.053 0.092 -0.070
-0.002 2.003 -0.000 0.001 -0.001 -0.009 0.015 -0.004 0.003 -0.004 -0.002 -0.001 -0.131 0.018 -0.053 0.073
-0.000 -0.000 2.003 -0.000 0.000 0.002 -0.004 0.013 0.002 0.002 -0.009 -0.009 0.048 0.015 0.026 -0.027
-0.000 0.001 -0.000 2.003 -0.001 -0.001 0.003 0.002 0.012 -0.005 -0.011 -0.010 -0.053 0.127 0.020 0.032
-0.000 -0.001 0.000 -0.001 2.007 -0.003 -0.004 0.003 -0.005 0.031 -0.006 -0.008 0.155 0.074 -0.024 -0.093
0.022 -0.009 0.002 -0.001 -0.003 0.115 -0.050 0.028 0.009 -0.015 0.034 -0.013 0.031 -0.139 0.259 -0.001
-0.009 0.015 -0.004 0.003 -0.004 -0.050 0.096 -0.017 0.002 -0.021 -0.031 0.009 -0.329 0.001 -0.151 0.101
0.002 -0.004 0.013 0.002 0.003 0.028 -0.017 0.080 0.021 0.013 -0.068 -0.019 0.177 0.069 0.279 -0.058
-0.001 0.003 0.002 0.012 -0.005 0.009 0.002 0.021 0.059 -0.021 -0.085 -0.008 -0.139 0.061 0.121 0.039
-0.003 -0.004 0.002 -0.005 0.031 -0.015 -0.021 0.013 -0.021 0.153 -0.048 0.000 0.507 0.211 -0.423 -0.175
0.007 -0.002 -0.009 -0.011 -0.006 0.034 -0.031 -0.068 -0.085 -0.048 1.757 0.090 -0.070 -0.226 -0.074 0.075
0.000 -0.001 -0.009 -0.010 -0.008 -0.013 0.009 -0.019 -0.008 0.000 0.090 0.015 -0.057 -0.012 -0.097 0.021
0.110 -0.131 0.048 -0.053 0.155 0.031 -0.329 0.177 -0.139 0.507 -0.070 -0.057 5.057 0.065 -0.214 -1.696
-0.053 0.018 0.015 0.127 0.074 -0.139 0.001 0.069 0.061 0.211 -0.226 -0.012 0.065 2.529 -1.000 -0.074
0.092 -0.053 0.026 0.020 -0.024 0.259 -0.151 0.279 0.121 -0.423 -0.074 -0.097 -0.214 -1.000 4.223 0.165
-0.070 0.073 -0.027 0.032 -0.093 -0.001 0.101 -0.058 0.039 -0.175 0.075 0.021 -1.696 -0.074 0.165 0.610
0.032 -0.007 -0.014 -0.083 -0.043 0.039 -0.004 -0.011 -0.011 -0.070 0.072 0.006 -0.074 -0.706 0.352 0.040
-0.054 0.032 -0.013 -0.015 0.010 -0.087 0.040 -0.094 -0.037 0.158 0.078 0.036 0.163 0.355 -1.462 -0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 10.30586 10.30586 10.30586
Ewald 2492.32076 1796.06914 2438.80635 674.46206 -289.11154 299.48759
Hartree 3788.94835 3242.62473 3861.45079 688.83797 -297.64325 291.62220
E(xc) -366.49495 -366.98258 -366.95960 -0.28916 0.07238 0.03654
Local -7299.35454 -6078.03609 -7328.77897 -1368.98462 585.67275 -594.95456
n-local -110.67123 -103.47516 -112.91466 -2.20026 1.47853 -4.06597
augment 201.60980 201.31278 202.73653 -0.52671 0.21307 0.98212
Kinetic 1285.07441 1300.98535 1285.37603 9.11000 1.62954 2.47606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7384632 2.8040269 -9.9776736 0.4092768 2.3114815 -4.4160180
in kB 0.8252819 1.3311255 -4.7365933 0.1942916 1.0973047 -2.0963686
external PRESSURE = -0.8600620 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.316E+02 0.332E+02 0.518E+01 -.223E+02 -.322E+02 -.597E+01 -.574E+01 -.706E+00 0.327E+01 0.258E-04 0.316E-03 -.348E-03
-.158E+02 -.775E+02 0.146E+03 0.168E+02 0.786E+02 -.146E+03 -.856E+00 -.906E+00 0.468E+00 -.115E-03 -.103E-04 -.241E-03
0.396E+02 -.276E+03 0.251E+02 -.395E+02 0.276E+03 -.245E+02 -.969E-01 -.455E+00 -.703E+00 -.197E-03 -.145E-03 -.214E-03
-.116E+03 -.207E+03 -.134E+03 0.117E+03 0.207E+03 0.135E+03 -.403E+00 0.117E-01 -.682E+00 -.213E-03 0.911E-04 -.406E-04
-.264E+03 -.249E+02 -.491E+02 0.265E+03 0.250E+02 0.499E+02 -.344E+00 -.751E-01 -.618E+00 0.945E-05 -.190E-03 -.170E-03
-.220E+03 0.447E+02 0.167E+03 0.220E+03 -.451E+02 -.167E+03 -.759E+00 0.396E+00 -.328E+00 -.252E-03 -.774E-04 -.197E-03
0.639E+02 -.653E+02 0.265E+03 -.641E+02 0.654E+02 -.266E+03 0.728E-01 -.587E-01 0.638E+00 0.134E-03 -.232E-04 0.286E-03
0.944E+02 -.436E+02 -.244E+03 -.953E+02 0.435E+02 0.246E+03 0.972E+00 0.942E-01 -.194E+01 -.697E-04 0.712E-04 -.209E-04
-.150E+03 0.175E+03 -.137E+03 0.151E+03 -.178E+03 0.137E+03 -.137E+01 0.241E+01 -.736E+00 0.860E-04 -.784E-04 -.721E-04
-.157E+02 -.918E+02 0.512E+02 0.172E+02 0.957E+02 -.550E+02 -.144E+01 -.376E+01 0.366E+01 -.306E-04 -.520E-04 0.124E-04
0.623E+02 -.759E+02 -.213E+02 -.672E+02 0.777E+02 0.234E+02 0.483E+01 -.180E+01 -.207E+01 0.202E-04 -.343E-04 -.280E-04
-.489E+02 -.867E+02 -.263E+02 0.517E+02 0.916E+02 0.272E+02 -.269E+01 -.483E+01 -.867E+00 0.131E-04 0.587E-04 0.103E-04
-.392E+00 -.319E+02 -.823E+02 -.182E+01 0.303E+02 0.874E+02 0.219E+01 0.146E+01 -.498E+01 -.470E-04 -.108E-04 0.458E-04
-.986E+02 -.256E+02 0.297E+01 0.104E+03 0.273E+02 -.360E+01 -.530E+01 -.168E+01 0.626E+00 0.682E-04 0.133E-06 -.199E-04
-.600E+02 0.401E+02 -.487E+02 0.602E+02 -.443E+02 0.526E+02 -.146E+00 0.417E+01 -.376E+01 -.110E-05 -.707E-04 0.258E-04
-.561E+02 0.710E+02 0.443E+02 0.570E+02 -.765E+02 -.454E+02 -.958E+00 0.536E+01 0.114E+01 -.296E-04 0.387E-04 -.178E-05
-.649E+02 -.310E+02 0.784E+02 0.672E+02 0.337E+02 -.826E+02 -.224E+01 -.269E+01 0.412E+01 -.444E-04 -.357E-04 0.214E-04
-.204E+02 -.525E+02 0.814E+02 0.230E+02 0.561E+02 -.848E+02 -.259E+01 -.349E+01 0.329E+01 -.329E-04 -.688E-04 0.929E-04
0.741E+02 -.401E+02 0.457E+02 -.796E+02 0.419E+02 -.455E+02 0.530E+01 -.176E+01 -.327E+00 0.993E-04 -.336E-04 0.290E-04
0.501E+01 0.468E+02 0.821E+02 -.502E+01 -.519E+02 -.847E+02 -.520E-01 0.496E+01 0.258E+01 0.159E-04 0.793E-04 0.813E-04
0.669E+02 0.100E+03 0.338E+02 -.745E+02 -.103E+03 -.364E+02 0.705E+01 0.315E+01 0.193E+01 0.156E-04 0.218E-04 0.454E-05
0.957E+02 -.531E+01 -.929E+02 -.987E+02 0.476E+01 0.983E+02 0.373E+01 0.100E+01 -.626E+01 0.366E-05 0.105E-04 -.121E-04
0.812E+02 -.564E+01 0.822E+02 -.843E+02 0.769E+01 -.854E+02 0.396E+01 -.172E+01 0.519E+01 0.793E-05 0.196E-04 0.535E-06
0.638E+02 0.518E+02 -.366E+02 -.666E+02 -.521E+02 0.345E+02 0.250E+00 0.629E+00 -.518E+00 0.158E-04 0.239E-04 -.231E-05
0.525E+02 -.596E+02 -.376E+02 -.562E+02 0.646E+02 0.359E+02 0.336E+01 -.440E+01 0.133E+01 -.134E-04 0.131E-04 -.109E-04
0.542E+02 0.427E+02 -.645E+02 -.580E+02 -.473E+02 0.669E+02 0.339E+01 0.383E+01 -.221E+01 -.726E-05 0.165E-04 -.127E-04
-.236E+02 -.295E+02 -.866E+02 0.272E+02 0.316E+02 0.916E+02 -.305E+01 -.189E+01 -.435E+01 -.119E-04 0.100E-04 -.142E-04
-.642E+02 0.601E+01 -.699E+02 0.681E+02 -.413E+01 0.744E+02 -.347E+01 -.159E+01 -.404E+01 0.665E-05 -.171E-04 -.244E-04
-.671E+02 0.545E+02 0.172E+02 0.707E+02 -.565E+02 -.219E+02 -.338E+01 0.195E+01 0.425E+01 -.234E-05 -.505E-06 -.499E-05
0.106E+02 0.812E+02 -.480E+02 -.138E+02 -.864E+02 0.503E+02 0.279E+01 0.449E+01 -.204E+01 0.229E-04 -.163E-05 -.206E-04
-.111E+03 0.488E+03 0.123E+03 0.145E+03 -.501E+03 -.121E+03 -.334E+02 0.112E+02 -.277E+01 0.637E-04 0.494E-04 -.431E-05
0.450E+03 -.209E+03 -.666E+02 -.457E+03 0.224E+03 0.377E+02 0.394E+01 -.151E+02 0.308E+02 0.600E-04 -.264E-04 -.266E-04
0.270E+03 0.190E+03 0.117E+03 -.253E+03 -.210E+03 -.101E+03 -.159E+02 0.193E+02 -.157E+02 0.126E-03 0.104E-03 0.483E-04
-.692E+02 0.869E+01 -.145E+03 0.754E+02 0.488E+01 0.130E+03 -.677E+01 -.127E+02 0.134E+02 0.676E-04 0.490E-04 -.117E-03
-----------------------------------------------------------------------------------------------
0.491E+02 -.478E+01 -.218E+02 -.995E-13 0.108E-12 0.000E+00 -.491E+02 0.480E+01 0.218E+02 -.206E-03 0.977E-04 -.945E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.56618 7.67338 7.70025 3.603905 0.286127 2.484158
8.61669 9.08912 6.45934 0.103500 0.204049 -0.144388
8.66644 10.43784 7.17995 -0.006394 0.100725 -0.084029
9.76252 10.28988 8.23653 0.093751 0.012754 0.103718
10.69293 9.15828 7.72449 0.100805 0.014268 0.111003
10.09129 8.68376 6.39742 0.065601 0.035676 -0.040751
7.92729 9.11461 5.11275 -0.135115 -0.024807 -0.124907
7.60368 7.79794 11.08048 0.085741 0.059907 -0.332938
9.32267 6.28997 10.37646 -0.344435 0.285448 -0.308661
8.96482 11.18807 6.42948 0.013295 0.103746 -0.128873
7.70567 10.77571 7.59042 -0.097819 0.000397 0.000828
10.29021 11.23507 8.39513 0.114008 0.120587 0.018748
9.32460 10.00655 9.19982 -0.016895 -0.092687 0.163990
11.72665 9.49188 7.59376 0.152832 0.058927 -0.001549
10.71515 8.33615 8.44876 0.000631 -0.079467 0.138157
10.26574 7.62074 6.18195 -0.016937 -0.072443 0.007808
10.53614 9.24493 5.55729 0.020655 0.051598 -0.097941
8.45835 9.82272 4.45933 0.071896 0.098490 -0.107097
6.88967 9.45590 5.19200 -0.188475 0.011262 -0.069678
7.94085 8.13481 4.62053 -0.055461 -0.096550 -0.079560
6.84641 5.46030 7.03567 -0.465859 -0.099722 -0.682357
5.30022 8.16063 8.94559 0.727744 0.451776 -0.868390
4.55660 6.37605 5.84298 0.891346 0.336368 1.910750
5.81867 6.67211 8.01307 -2.502440 0.287078 -2.615023
6.96312 8.62747 10.80484 -0.304463 0.537065 -0.337867
6.94245 7.04182 11.50143 -0.396214 -0.754139 0.181234
8.19481 8.15653 11.91864 0.531472 0.231848 0.615592
9.99673 6.61027 11.17285 0.361410 0.288706 0.478794
9.95413 5.93966 9.56714 0.145013 -0.063327 -0.527248
8.78656 5.43240 10.77093 -0.412814 -0.729915 0.227930
7.72738 5.82974 7.26409 0.653772 -1.865108 -0.266021
5.78286 8.30665 8.07762 -2.873985 0.080196 1.927064
5.16000 6.07412 6.60599 0.596925 -0.612544 0.415832
8.45677 7.38064 10.00360 -0.516997 0.833709 -1.968327
-----------------------------------------------------------------------------------
total drift: -0.003484 0.013858 0.024403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -176.8011392831 eV
energy without entropy= -176.8128077679 energy(sigma->0) = -176.80502878
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.5 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.946 0.986 10.099 12.031
2 0.672 1.414 0.031 2.117
3 0.674 1.489 0.031 2.194
4 0.670 1.491 0.029 2.190
5 0.669 1.489 0.029 2.188
6 0.673 1.488 0.031 2.192
7 0.674 1.511 0.027 2.212
8 0.674 1.505 0.039 2.218
9 0.674 1.502 0.037 2.213
10 0.166 0.002 0.000 0.168
11 0.166 0.002 0.000 0.168
12 0.167 0.002 0.000 0.169
13 0.167 0.002 0.000 0.169
14 0.167 0.002 0.000 0.170
15 0.167 0.002 0.000 0.169
16 0.166 0.002 0.000 0.168
17 0.165 0.002 0.000 0.168
18 0.164 0.002 0.000 0.166
19 0.166 0.002 0.000 0.168
20 0.165 0.002 0.000 0.167
21 0.146 0.006 0.000 0.153
22 0.144 0.005 0.000 0.149
23 0.143 0.004 0.000 0.147
24 0.089 0.001 0.000 0.090
25 0.171 0.002 0.000 0.173
26 0.170 0.002 0.000 0.172
27 0.170 0.002 0.000 0.172
28 0.168 0.002 0.000 0.171
29 0.169 0.002 0.000 0.171
30 0.170 0.002 0.000 0.173
31 1.261 2.889 0.010 4.160
32 1.271 2.857 0.009 4.137
33 1.257 2.797 0.006 4.060
34 0.966 2.097 0.021 3.085
--------------------------------------------------
tot 14.45 23.57 10.40 48.42
total amount of memory used by VASP MPI-rank0 190837. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4354. kBytes
fftplans : 36847. kBytes
grid : 103321. kBytes
one-center: 528. kBytes
wavefun : 15787. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 49.718
User time (sec): 42.160
System time (sec): 7.558
Elapsed time (sec): 61.664
Maximum memory used (kb): 588836.
Average memory used (kb): N/A
Minor page faults: 212981
Major page faults: 0
Voluntary context switches: 10120