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 2024.08.01 08:51:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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
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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.446 0.683 0.531- 3 1.03 4 1.03
2 0.362 0.693 0.463- 30 1.10
3 0.414 0.723 0.565- 1 1.03
4 0.449 0.713 0.469- 1 1.03
5 0.440 0.531 0.740- 26 1.10
6 0.426 0.622 0.665- 26 1.10
7 0.360 0.584 0.737- 26 1.10
8 0.574 0.475 0.486- 27 1.10
9 0.533 0.583 0.496- 27 1.10
10 0.541 0.511 0.590- 27 1.10
11 0.180 0.535 0.652- 28 1.10
12 0.181 0.419 0.623- 28 1.10
13 0.258 0.475 0.652- 28 1.10
14 0.130 0.271 0.408- 29 1.10
15 0.109 0.367 0.473- 29 1.10
16 0.131 0.379 0.358- 29 1.10
17 0.316 0.782 0.505- 30 1.11
18 0.306 0.750 0.387- 30 1.11
19 0.271 0.681 0.473- 30 1.10
20 0.203 0.557 0.345- 31 1.09
21 0.290 0.547 0.330- 31 1.09
22 0.236 0.465 0.286- 31 1.09
23 0.363 0.387 0.415- 25 1.10
24 0.340 0.363 0.525- 25 1.11
25 0.340 0.417 0.475- 23 1.10 24 1.11 32 1.87 33 1.91
26 0.403 0.564 0.697- 6 1.10 7 1.10 5 1.10 34 1.43
27 0.534 0.513 0.517- 9 1.10 8 1.10 10 1.10 35 1.43
28 0.209 0.483 0.617- 11 1.10 13 1.10 12 1.10 36 1.43
29 0.142 0.342 0.419- 14 1.10 16 1.10 15 1.10 37 1.43
30 0.313 0.726 0.457- 19 1.10 2 1.10 17 1.11 18 1.11
31 0.244 0.509 0.343- 20 1.09 21 1.09 22 1.09 32 1.86
32 0.251 0.446 0.448- 36 1.66 37 1.66 31 1.86 25 1.87
33 0.398 0.505 0.524- 35 1.63 34 1.64 25 1.91
34 0.380 0.502 0.630- 26 1.43 33 1.64
35 0.472 0.471 0.492- 27 1.43 33 1.63
36 0.218 0.510 0.527- 28 1.43 32 1.66
37 0.211 0.349 0.443- 29 1.43 32 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.446361400 0.683101500 0.530687180
0.361780160 0.692883270 0.462741840
0.413756790 0.723054290 0.565261910
0.448593650 0.713327660 0.468927610
0.440440330 0.530727300 0.739748930
0.426389450 0.621951980 0.664971410
0.360185410 0.583637290 0.737453860
0.574346740 0.475197170 0.485714860
0.533465250 0.582775700 0.496110630
0.540587150 0.511317730 0.590182930
0.180214030 0.534856400 0.651756140
0.181429250 0.419337810 0.622679380
0.257517380 0.475037830 0.651834110
0.129630150 0.271416490 0.407748230
0.109015520 0.367453250 0.472781120
0.130518750 0.379435230 0.357703230
0.315887550 0.781790510 0.504878550
0.305819630 0.750103570 0.387156840
0.271402920 0.680781240 0.472796240
0.203248230 0.557397390 0.344809340
0.290029560 0.546678680 0.330022690
0.236128350 0.465140530 0.285699100
0.363390500 0.387363250 0.414944430
0.339601750 0.362591880 0.525105850
0.339616940 0.416708630 0.474602030
0.403307960 0.563562900 0.696703710
0.533828500 0.512897800 0.517397690
0.209110240 0.482763130 0.617490040
0.141753210 0.342058090 0.419272770
0.312941470 0.725502780 0.456600440
0.244108270 0.509370080 0.342539180
0.250813140 0.445570950 0.448437990
0.398181380 0.504705790 0.523612250
0.380375920 0.502450940 0.630194260
0.472252410 0.471441810 0.492214650
0.217682230 0.509624120 0.526751420
0.210636230 0.349014190 0.442929010
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
35 35
36 36
37 37
----------------------------------------------------------------------------------------
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)
0.050000000 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
0.050000000 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= 63
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 23 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 88.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 121.62 820.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.441061 0.833484 2.646801 0.194534
Thomas-Fermi vector in A = 1.416130
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 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)
0.44636140 0.68310150 0.53068718
0.36178016 0.69288327 0.46274184
0.41375679 0.72305429 0.56526191
0.44859365 0.71332766 0.46892761
0.44044033 0.53072730 0.73974893
0.42638945 0.62195198 0.66497141
0.36018541 0.58363729 0.73745386
0.57434674 0.47519717 0.48571486
0.53346525 0.58277570 0.49611063
0.54058715 0.51131773 0.59018293
0.18021403 0.53485640 0.65175614
0.18142925 0.41933781 0.62267938
0.25751738 0.47503783 0.65183411
0.12963015 0.27141649 0.40774823
0.10901552 0.36745325 0.47278112
0.13051875 0.37943523 0.35770323
0.31588755 0.78179051 0.50487855
0.30581963 0.75010357 0.38715684
0.27140292 0.68078124 0.47279624
0.20324823 0.55739739 0.34480934
0.29002956 0.54667868 0.33002269
0.23612835 0.46514053 0.28569910
0.36339050 0.38736325 0.41494443
0.33960175 0.36259188 0.52510585
0.33961694 0.41670863 0.47460203
0.40330796 0.56356290 0.69670371
0.53382850 0.51289780 0.51739769
0.20911024 0.48276313 0.61749004
0.14175321 0.34205809 0.41927277
0.31294147 0.72550278 0.45660044
0.24410827 0.50937008 0.34253918
0.25081314 0.44557095 0.44843799
0.39818138 0.50470579 0.52361225
0.38037592 0.50245094 0.63019426
0.47225241 0.47144181 0.49221465
0.21768223 0.50962412 0.52675142
0.21063623 0.34901419 0.44292901
position of ions in cartesian coordinates (Angst):
8.92722800 10.24652250 7.96030770
7.23560320 10.39324905 6.94112760
8.27513580 10.84581435 8.47892865
8.97187300 10.69991490 7.03391415
8.80880660 7.96090950 11.09623395
8.52778900 9.32927970 9.97457115
7.20370820 8.75455935 11.06180790
11.48693480 7.12795755 7.28572290
10.66930500 8.74163550 7.44165945
10.81174300 7.66976595 8.85274395
3.60428060 8.02284600 9.77634210
3.62858500 6.29006715 9.34019070
5.15034760 7.12556745 9.77751165
2.59260300 4.07124735 6.11622345
2.18031040 5.51179875 7.09171680
2.61037500 5.69152845 5.36554845
6.31775100 11.72685765 7.57317825
6.11639260 11.25155355 5.80735260
5.42805840 10.21171860 7.09194360
4.06496460 8.36096085 5.17214010
5.80059120 8.20018020 4.95034035
4.72256700 6.97710795 4.28548650
7.26781000 5.81044875 6.22416645
6.79203500 5.43887820 7.87658775
6.79233880 6.25062945 7.11903045
8.06615920 8.45344350 10.45055565
10.67657000 7.69346700 7.76096535
4.18220480 7.24144695 9.26235060
2.83506420 5.13087135 6.28909155
6.25882940 10.88254170 6.84900660
4.88216540 7.64055120 5.13808770
5.01626280 6.68356425 6.72656985
7.96362760 7.57058685 7.85418375
7.60751840 7.53676410 9.45291390
9.44504820 7.07162715 7.38321975
4.35364460 7.64436180 7.90127130
4.21272460 5.23521285 6.64393515
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 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 140 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 283371. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4169. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 88.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2538
Maximum index for augmentation-charges 1514 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6581900E+03 (-0.2132726E+04)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -8797.61569775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.98371940
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.00394084
eigenvalues EBANDS = -576.88163541
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.19002312 eV
energy without entropy = 658.18608228 energy(sigma->0) = 658.18870950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5643489E+03 (-0.5254649E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -8797.61569775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.98371940
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.02514254
eigenvalues EBANDS = -1141.25176888
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.84109134 eV
energy without entropy = 93.81594880 energy(sigma->0) = 93.83271049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2804164E+03 (-0.2783162E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -8797.61569775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.98371940
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1421.65460447
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.57529097 eV
energy without entropy = -186.58688679 energy(sigma->0) = -186.57915625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3162026E+02 (-0.3151392E+02)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -8797.61569775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.98371940
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1453.27486560
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.19555211 eV
energy without entropy = -218.20714792 energy(sigma->0) = -218.19941738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7156348E+00 (-0.7150815E+00)
number of electron 87.9999983 magnetization
augmentation part 4.3593523 magnetization
Broyden mixing:
rms(total) = 0.27288E+01 rms(broyden)= 0.27261E+01
rms(prec ) = 0.29819E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -8797.61569775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.98371940
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1453.99050044
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.91118694 eV
energy without entropy = -218.92278275 energy(sigma->0) = -218.91505221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2034562E+02 (-0.6630624E+01)
number of electron 87.9999983 magnetization
augmentation part 3.5993488 magnetization
Broyden mixing:
rms(total) = 0.13983E+01 rms(broyden)= 0.13973E+01
rms(prec ) = 0.14827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -8987.79558855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.07932445
PAW double counting = 4204.80391696 -4184.29910150
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1252.45454643
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.56557043 eV
energy without entropy = -198.57716624 energy(sigma->0) = -198.56943570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2209690E+01 (-0.1482217E+01)
number of electron 87.9999983 magnetization
augmentation part 3.5995055 magnetization
Broyden mixing:
rms(total) = 0.76916E+00 rms(broyden)= 0.76853E+00
rms(prec ) = 0.82732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
0.8201 1.5366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9056.46366990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.89887782
PAW double counting = 5675.46580867 -5655.21849975
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1185.13882219
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.35588071 eV
energy without entropy = -196.36747652 energy(sigma->0) = -196.35974598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1054632E+01 (-0.4310576E+00)
number of electron 87.9999983 magnetization
augmentation part 3.5500821 magnetization
Broyden mixing:
rms(total) = 0.39145E+00 rms(broyden)= 0.39101E+00
rms(prec ) = 0.42488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
2.1303 1.2303 0.6363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9100.85303306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.66717647
PAW double counting = 6609.58791322 -6589.42924250
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1142.37448724
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.30124846 eV
energy without entropy = -195.31284427 energy(sigma->0) = -195.30511373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3532808E+00 (-0.9167828E-01)
number of electron 87.9999983 magnetization
augmentation part 3.5714122 magnetization
Broyden mixing:
rms(total) = 0.84674E-01 rms(broyden)= 0.84420E-01
rms(prec ) = 0.11343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
2.2597 1.3095 1.0428 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9136.09253458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.52900315
PAW double counting = 7267.77426745 -7247.63321133
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1108.62591703
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.94796771 eV
energy without entropy = -194.95956352 energy(sigma->0) = -194.95183298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4963062E-01 (-0.8549011E-02)
number of electron 87.9999983 magnetization
augmentation part 3.5549648 magnetization
Broyden mixing:
rms(total) = 0.48974E-01 rms(broyden)= 0.48953E-01
rms(prec ) = 0.74463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
2.1569 0.6245 1.0395 1.0395 1.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9150.67359937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.03266169
PAW double counting = 7335.94402074 -7315.80719754
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1094.49464725
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.89833709 eV
energy without entropy = -194.90993290 energy(sigma->0) = -194.90220236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1934205E-01 (-0.1326510E-02)
number of electron 87.9999983 magnetization
augmentation part 3.5557569 magnetization
Broyden mixing:
rms(total) = 0.29276E-01 rms(broyden)= 0.29271E-01
rms(prec ) = 0.52760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
2.3613 2.3613 0.6268 1.0348 1.1162 1.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9159.29596180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.16003458
PAW double counting = 7317.20305747 -7297.03503460
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1086.01151533
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.87899504 eV
energy without entropy = -194.89059085 energy(sigma->0) = -194.88286031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1657617E-01 (-0.1417400E-02)
number of electron 87.9999983 magnetization
augmentation part 3.5566198 magnetization
Broyden mixing:
rms(total) = 0.14742E-01 rms(broyden)= 0.14735E-01
rms(prec ) = 0.30849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.7958 2.5085 0.6267 1.2518 0.9531 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9173.77711592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.40303738
PAW double counting = 7290.47376128 -7270.28609620
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1071.77643004
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.86241887 eV
energy without entropy = -194.87401468 energy(sigma->0) = -194.86628414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2575856E-02 (-0.7347187E-03)
number of electron 87.9999983 magnetization
augmentation part 3.5526061 magnetization
Broyden mixing:
rms(total) = 0.11438E-01 rms(broyden)= 0.11431E-01
rms(prec ) = 0.21234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
3.2918 2.4818 1.5436 1.5436 0.6273 0.9004 1.0227 1.0227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9182.72618457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.55034600
PAW double counting = 7284.71023279 -7264.52307225
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1062.97158961
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.85984301 eV
energy without entropy = -194.87143882 energy(sigma->0) = -194.86370828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6653999E-02 (-0.4240355E-03)
number of electron 87.9999983 magnetization
augmentation part 3.5529461 magnetization
Broyden mixing:
rms(total) = 0.69610E-02 rms(broyden)= 0.69537E-02
rms(prec ) = 0.12048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6884
4.4641 2.4216 2.2035 0.6275 1.2049 1.2049 1.0787 1.0787 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9189.76675999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59738972
PAW double counting = 7278.67221604 -7258.47867209
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1055.99109534
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.86649701 eV
energy without entropy = -194.87809282 energy(sigma->0) = -194.87036228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7167368E-02 (-0.1655053E-03)
number of electron 87.9999983 magnetization
augmentation part 3.5525980 magnetization
Broyden mixing:
rms(total) = 0.41295E-02 rms(broyden)= 0.41247E-02
rms(prec ) = 0.69865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7848
5.4919 2.6161 2.2310 1.5105 0.6275 1.1873 1.1873 1.0513 1.0513 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9193.58600000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.62114897
PAW double counting = 7277.20242210 -7257.00563183
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1052.20602827
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.87366438 eV
energy without entropy = -194.88526019 energy(sigma->0) = -194.87752965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8458790E-02 (-0.9286483E-04)
number of electron 87.9999983 magnetization
augmentation part 3.5528483 magnetization
Broyden mixing:
rms(total) = 0.30534E-02 rms(broyden)= 0.30500E-02
rms(prec ) = 0.46642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8490
6.2073 2.9240 2.3656 1.3663 1.3663 1.4129 0.6276 1.0812 1.0812 1.0145
0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9194.89060966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.61011788
PAW double counting = 7277.70940638 -7257.51233361
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1050.89912880
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.88212317 eV
energy without entropy = -194.89371898 energy(sigma->0) = -194.88598844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5025374E-02 (-0.4967264E-04)
number of electron 87.9999983 magnetization
augmentation part 3.5521642 magnetization
Broyden mixing:
rms(total) = 0.19438E-02 rms(broyden)= 0.19393E-02
rms(prec ) = 0.29049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
7.0036 3.3802 2.2602 2.2602 0.6276 1.1200 1.1200 1.2563 1.1597 1.1597
1.0708 0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9195.46581778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.60706941
PAW double counting = 7280.76466051 -7260.56810873
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1050.32537659
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.88714854 eV
energy without entropy = -194.89874435 energy(sigma->0) = -194.89101381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3452027E-02 (-0.3363440E-04)
number of electron 87.9999983 magnetization
augmentation part 3.5523905 magnetization
Broyden mixing:
rms(total) = 0.11247E-02 rms(broyden)= 0.11227E-02
rms(prec ) = 0.16719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9897
7.6136 3.8091 2.4104 2.4104 0.6276 1.2558 1.2558 1.3433 1.0723 1.0723
1.1579 0.9837 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9195.61164770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59767639
PAW double counting = 7280.64019332 -7260.44344104
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1050.17380618
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.89060057 eV
energy without entropy = -194.90219638 energy(sigma->0) = -194.89446584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1225574E-02 (-0.1008473E-04)
number of electron 87.9999983 magnetization
augmentation part 3.5523498 magnetization
Broyden mixing:
rms(total) = 0.78973E-03 rms(broyden)= 0.78796E-03
rms(prec ) = 0.10904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0165
7.6577 4.3608 2.5327 2.5327 1.7028 1.3679 1.3679 0.6276 1.1279 1.1279
1.0415 1.0415 0.9048 0.8364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9195.67810510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59610779
PAW double counting = 7280.54913439 -7260.35223581
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1050.10715205
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.89182614 eV
energy without entropy = -194.90342195 energy(sigma->0) = -194.89569141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6624946E-03 (-0.3570255E-05)
number of electron 87.9999983 magnetization
augmentation part 3.5523537 magnetization
Broyden mixing:
rms(total) = 0.35791E-03 rms(broyden)= 0.35778E-03
rms(prec ) = 0.55743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0552
8.2066 4.9393 2.7760 2.5034 1.9780 1.4255 1.1614 1.1614 0.6276 1.0294
1.0294 1.1735 1.0504 0.9174 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9195.68361732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59493338
PAW double counting = 7279.99033645 -7259.79354809
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1050.10101769
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.89248864 eV
energy without entropy = -194.90408445 energy(sigma->0) = -194.89635391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2201724E-03 (-0.8628061E-06)
number of electron 87.9999983 magnetization
augmentation part 3.5523132 magnetization
Broyden mixing:
rms(total) = 0.26317E-03 rms(broyden)= 0.26292E-03
rms(prec ) = 0.39756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0590
8.1842 5.2741 2.6739 2.6739 2.1777 1.4928 1.3304 1.3304 1.1511 1.1511
0.6276 1.0492 1.0492 1.0226 0.8528 0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9195.69764432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59490945
PAW double counting = 7279.94542223 -7259.74866296
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1050.08715784
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.89270881 eV
energy without entropy = -194.90430462 energy(sigma->0) = -194.89657408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1552891E-03 (-0.4317618E-06)
number of electron 87.9999983 magnetization
augmentation part 3.5523127 magnetization
Broyden mixing:
rms(total) = 0.17309E-03 rms(broyden)= 0.17290E-03
rms(prec ) = 0.25078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0537
8.3755 5.6152 3.0595 2.4506 2.2810 1.5633 1.5633 0.6276 1.1135 1.1135
1.0642 1.0642 1.1334 1.1334 0.9814 0.9126 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9195.70880223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59473915
PAW double counting = 7279.99065626 -7259.79385082
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1050.07603110
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.89286410 eV
energy without entropy = -194.90445991 energy(sigma->0) = -194.89672937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.5657786E-04 (-0.1313662E-06)
number of electron 87.9999983 magnetization
augmentation part 3.5523207 magnetization
Broyden mixing:
rms(total) = 0.15309E-03 rms(broyden)= 0.15306E-03
rms(prec ) = 0.20102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0881
8.4436 5.9580 3.3655 2.6543 2.2104 2.2104 1.1384 1.1384 1.2109 1.2109
0.6276 1.2877 1.2877 1.0455 1.0455 0.9924 0.8973 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9195.71874438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59480443
PAW double counting = 7279.98414802 -7259.78731475
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1050.06623865
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.89292068 eV
energy without entropy = -194.90451649 energy(sigma->0) = -194.89678595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4613453E-04 (-0.1345849E-06)
number of electron 87.9999983 magnetization
augmentation part 3.5523227 magnetization
Broyden mixing:
rms(total) = 0.71301E-04 rms(broyden)= 0.71063E-04
rms(prec ) = 0.10047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1159
8.6287 6.3180 4.0246 2.6546 2.4000 1.8334 1.4944 1.4944 1.1410 1.1410
1.2799 1.2799 0.6276 1.0513 1.0513 1.0113 1.0113 0.8556 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9195.72829814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59480088
PAW double counting = 7279.97482522 -7259.77799128
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1050.05672813
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.89296681 eV
energy without entropy = -194.90456262 energy(sigma->0) = -194.89683208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1597211E-04 (-0.4294422E-07)
number of electron 87.9999983 magnetization
augmentation part 3.5523186 magnetization
Broyden mixing:
rms(total) = 0.60113E-04 rms(broyden)= 0.60087E-04
rms(prec ) = 0.76187E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1508
8.7346 6.7414 4.4600 2.7621 2.3755 2.0139 2.0139 1.1638 1.1638 1.2177
1.2177 1.3287 1.3287 0.6276 1.0484 1.0484 1.0526 0.9480 0.8572 0.9122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9195.73350614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59487414
PAW double counting = 7279.95724283 -7259.76043212
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1050.05158613
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.89298278 eV
energy without entropy = -194.90457859 energy(sigma->0) = -194.89684805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.9348780E-05 (-0.3611428E-07)
number of electron 87.9999983 magnetization
augmentation part 3.5523186 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6230.06134275
-Hartree energ DENC = -9195.73558743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59483665
PAW double counting = 7279.96182122 -7259.76502512
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1050.04946208
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.89299213 eV
energy without entropy = -194.90458794 energy(sigma->0) = -194.89685740
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -71.5117 2 -40.6725 3 -42.0074 4 -41.9765 5 -41.7428
6 -41.5295 7 -41.7261 8 -41.5826 9 -41.2585 10 -41.5564
11 -41.5590 12 -41.5639 13 -41.4580 14 -41.6590 15 -41.6451
16 -41.7042 17 -40.7665 18 -40.7056 19 -40.8223 20 -41.6182
21 -41.6781 22 -41.6985 23 -42.0170 24 -42.0957 25 -58.2655
26 -59.3735 27 -59.1703 28 -59.2373 29 -59.3948 30 -57.1230
31 -57.7654 32 -93.3695 33 -94.4654 34 -80.7383 35 -80.6111
36 -80.0287 37 -80.0797
E-fermi : -4.1202 XC(G=0): -0.9546 alpha+bet : -0.4895
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4711 2.00000
2 -25.0498 2.00000
3 -25.0172 2.00000
4 -24.5266 2.00000
5 -18.9499 2.00000
6 -17.6634 2.00000
7 -17.0764 2.00000
8 -16.6147 2.00000
9 -16.5096 2.00000
10 -16.3330 2.00000
11 -16.2773 2.00000
12 -16.0728 2.00000
13 -12.9035 2.00000
14 -12.4831 2.00000
15 -11.7739 2.00000
16 -11.5304 2.00000
17 -10.9832 2.00000
18 -10.9226 2.00000
19 -10.7453 2.00000
20 -10.7440 2.00000
21 -10.5689 2.00000
22 -10.4250 2.00000
23 -10.3274 2.00000
24 -10.1746 2.00000
25 -10.0405 2.00000
26 -9.6883 2.00000
27 -9.4510 2.00000
28 -9.3674 2.00000
29 -9.0954 2.00000
30 -8.9019 2.00000
31 -8.6503 2.00000
32 -8.5080 2.00000
33 -8.3284 2.00000
34 -7.9091 2.00000
35 -7.6931 2.00000
36 -7.4414 2.00000
37 -7.3082 2.00000
38 -7.2084 2.00000
39 -6.6170 2.00000
40 -6.5394 2.00000
41 -6.4140 2.00000
42 -6.2632 2.00000
43 -6.1675 2.00000
44 -4.2886 2.00000
45 -2.7696 -0.00000
46 -0.4034 -0.00000
47 -0.1041 -0.00000
48 0.0423 -0.00000
49 0.1434 -0.00000
50 0.1815 -0.00000
51 0.3743 -0.00000
52 0.4902 -0.00000
53 0.5035 -0.00000
54 0.5830 -0.00000
55 0.6845 -0.00000
56 0.7084 -0.00000
57 0.7894 -0.00000
58 0.8656 -0.00000
59 0.8906 -0.00000
60 0.9152 -0.00000
61 0.9832 -0.00000
62 1.0505 -0.00000
63 1.0945 -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
13.671 16.412 -0.005 0.002 0.003 -0.015 0.007 0.013
16.412 19.703 -0.006 0.002 0.004 -0.019 0.009 0.016
-0.005 -0.006 -7.046 -0.002 0.001 -9.708 -0.002 0.003
0.002 0.002 -0.002 -7.058 0.022 -0.002 -9.728 0.035
0.003 0.004 0.001 0.022 -7.022 0.003 0.035 -9.671
-0.015 -0.019 -9.708 -0.002 0.003 -12.717 -0.003 0.005
0.007 0.009 -0.002 -9.728 0.035 -0.003 -12.748 0.054
0.013 0.016 0.003 0.035 -9.671 0.005 0.054 -12.660
total augmentation occupancy for first ion, spin component: 1
6.430 -2.772 0.944 -0.399 -0.650 -0.273 0.108 0.173
-2.772 1.354 -0.761 0.369 0.619 0.170 -0.072 -0.117
0.944 -0.761 1.864 -0.110 -0.340 -0.276 0.026 0.094
-0.399 0.369 -0.110 2.286 -0.159 0.026 -0.426 0.102
-0.650 0.619 -0.340 -0.159 1.966 0.094 0.102 -0.241
-0.273 0.170 -0.276 0.026 0.094 0.045 -0.005 -0.021
0.108 -0.072 0.026 -0.426 0.102 -0.005 0.084 -0.025
0.173 -0.117 0.094 0.102 -0.241 -0.021 -0.025 0.038
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.46909 6.46909 6.46909
Ewald 1947.76278 2158.96664 2123.32890 899.53964 463.88309 459.92029
Hartree 2806.74929 3325.13356 3063.85142 769.35510 330.31213 455.68899
E(xc) -343.67668 -344.18479 -343.75822 0.18154 0.23968 0.02744
Local -5652.06392 -6397.10458 -6071.99198 -1661.26816 -780.38385 -923.48458
n-local -130.91741 -139.67005 -130.94733 4.68490 3.43235 0.51113
augment 16.87019 18.70073 16.77276 -0.93815 -0.80444 -0.14841
Kinetic 1347.14794 1361.63055 1332.08597 -15.28044 -17.41170 8.27915
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6587252 -10.0588701 -4.1893808 -3.7255604 -0.7327436 0.7939975
in kB -0.5905715 -3.5813541 -1.4915846 -1.3264463 -0.2608856 0.2826944
external PRESSURE = -1.8878368 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.144E+03 -.143E+03 -.738E+01 0.164E+03 0.125E+03 0.187E+02 -.196E+02 0.164E+02 -.110E+02 0.712E-04 -.212E-03 -.289E-04
-.294E+02 -.116E+02 0.195E+02 0.338E+02 0.895E+01 -.192E+02 -.503E+01 0.244E+01 -.586E+00 0.351E-05 -.288E-04 -.771E-07
0.210E+02 -.730E+02 -.440E+02 -.255E+02 0.769E+02 0.477E+02 0.426E+01 -.405E+01 -.366E+01 0.161E-04 -.512E-04 -.132E-04
-.312E+02 -.568E+02 0.686E+02 0.317E+02 0.595E+02 -.746E+02 -.530E+00 -.297E+01 0.607E+01 0.850E-05 -.521E-04 0.147E-04
-.546E+02 0.197E+02 -.724E+02 0.583E+02 -.222E+02 0.757E+02 -.381E+01 0.246E+01 -.333E+01 0.727E-05 -.171E-04 -.785E-05
-.374E+02 -.639E+02 -.235E+02 0.399E+02 0.686E+02 0.211E+02 -.249E+01 -.463E+01 0.255E+01 0.371E-05 -.183E-06 -.245E-04
0.392E+02 -.312E+02 -.717E+02 -.436E+02 0.328E+02 0.749E+02 0.442E+01 -.158E+01 -.316E+01 -.210E-04 0.116E-04 0.343E-05
-.822E+02 0.323E+02 0.285E+02 0.865E+02 -.353E+02 -.310E+02 -.424E+01 0.291E+01 0.246E+01 -.369E-04 0.241E-04 -.698E-05
-.513E+02 -.590E+02 0.246E+02 0.513E+02 0.647E+02 -.262E+02 0.129E+00 -.567E+01 0.158E+01 -.987E-05 -.419E-04 -.616E-05
-.564E+02 0.398E+01 -.649E+02 0.571E+02 -.406E+01 0.705E+02 -.757E+00 0.480E-01 -.556E+01 -.147E-04 -.164E-05 -.498E-04
0.585E+02 -.460E+02 -.587E+02 -.615E+02 0.501E+02 0.613E+02 0.296E+01 -.401E+01 -.265E+01 0.109E-05 -.599E-05 -.175E-04
0.559E+02 0.570E+02 -.437E+02 -.587E+02 -.618E+02 0.441E+02 0.278E+01 0.479E+01 -.449E+00 0.870E-05 0.358E-04 -.474E-05
-.183E+02 0.136E+02 -.682E+02 0.233E+02 -.142E+02 0.708E+02 -.494E+01 0.571E+00 -.265E+01 -.338E-04 0.350E-05 -.239E-04
0.430E+02 0.758E+02 0.188E+02 -.442E+02 -.812E+02 -.196E+02 0.126E+01 0.543E+01 0.890E+00 -.110E-04 0.934E-05 0.741E-05
0.782E+02 -.162E+01 -.356E+02 -.815E+02 0.353E+01 0.397E+02 0.333E+01 -.190E+01 -.402E+01 -.173E-04 0.409E-04 0.377E-04
0.519E+02 -.127E+02 0.667E+02 -.531E+02 0.155E+02 -.714E+02 0.118E+01 -.278E+01 0.465E+01 -.822E-05 0.426E-04 -.646E-05
0.899E+01 -.685E+02 -.299E+02 -.905E+01 0.722E+02 0.328E+02 -.331E+00 -.391E+01 -.338E+01 -.104E-04 -.348E-04 0.792E-05
0.125E+02 -.428E+02 0.625E+02 -.132E+02 0.445E+02 -.668E+02 0.650E+00 -.167E+01 0.486E+01 0.620E-06 -.239E-04 -.120E-04
0.523E+02 -.823E+01 -.373E+01 -.565E+02 0.479E+01 0.511E+01 0.420E+01 0.338E+01 -.121E+01 -.610E-05 -.223E-04 0.663E-05
0.595E+02 -.522E+02 0.325E+02 -.639E+02 0.561E+02 -.323E+02 0.414E+01 -.371E+01 -.172E+00 -.335E-04 0.310E-04 0.240E-04
-.392E+02 -.374E+02 0.500E+02 0.440E+02 0.404E+02 -.510E+02 -.460E+01 -.286E+01 0.992E+00 0.396E-04 0.206E-04 0.930E-05
0.147E+02 0.262E+02 0.801E+02 -.155E+02 -.297E+02 -.846E+02 0.804E+00 0.330E+01 0.433E+01 0.313E-05 -.189E-04 -.166E-04
-.374E+02 0.497E+02 0.646E+02 0.397E+02 -.517E+02 -.688E+02 -.231E+01 0.221E+01 0.430E+01 -.215E-04 0.561E-04 0.639E-04
-.121E+02 0.785E+02 -.358E+02 0.122E+02 -.822E+02 0.394E+02 0.360E-01 0.392E+01 -.350E+01 -.115E-05 0.953E-04 -.495E-04
-.568E+02 0.110E+03 0.570E+02 0.542E+02 -.109E+03 -.577E+02 0.275E+01 -.166E+01 0.562E+00 0.468E-05 0.136E-03 0.490E-04
-.679E+02 -.929E+02 -.228E+03 0.705E+02 0.985E+02 0.233E+03 -.259E+01 -.550E+01 -.464E+01 0.275E-04 0.376E-04 -.402E-04
-.258E+03 -.194E+02 -.653E+01 0.264E+03 0.238E+02 0.785E+01 -.631E+01 -.439E+01 -.133E+01 -.612E-04 0.590E-05 -.775E-04
0.129E+03 0.187E+02 -.220E+03 -.130E+03 -.202E+02 0.227E+03 0.552E+00 0.156E+01 -.637E+01 -.305E-04 0.292E-04 -.567E-04
0.228E+03 0.992E+02 0.683E+02 -.234E+03 -.100E+03 -.698E+02 0.619E+01 0.859E+00 0.147E+01 -.414E-04 0.146E-03 0.627E-04
0.487E+02 -.133E+03 0.480E+02 -.474E+02 0.132E+03 -.481E+02 -.150E+01 0.171E+01 -.408E+00 -.210E-04 -.120E-03 -.803E-06
0.423E+02 -.517E+02 0.170E+03 -.423E+02 0.505E+02 -.167E+03 0.540E-01 0.117E+01 -.234E+01 0.845E-05 0.185E-04 0.106E-03
-.705E+01 0.166E+02 0.918E+02 0.750E+01 -.155E+02 -.934E+02 -.515E+00 -.982E+00 0.162E+01 0.947E-04 0.441E-04 0.136E-03
-.887E+01 -.375E+02 0.767E+02 0.106E+02 0.312E+02 -.744E+02 -.135E+01 0.659E+01 -.209E+01 0.914E-05 -.550E-04 -.997E-04
0.129E+02 0.120E+03 -.180E+03 -.329E+02 -.145E+03 0.186E+03 0.199E+02 0.253E+02 -.577E+01 0.471E-04 0.167E-04 -.245E-03
-.165E+03 0.174E+03 0.146E+03 0.163E+03 -.201E+03 -.166E+03 0.220E+01 0.270E+02 0.200E+02 0.119E-03 0.172E-03 -.216E-05
0.195E+03 -.175E+03 -.819E+01 -.203E+03 0.205E+03 -.568E+01 0.884E+01 -.299E+02 0.140E+02 -.220E-04 -.266E-04 0.122E-03
0.173E+02 0.266E+03 0.347E+02 0.469E+01 -.292E+03 -.267E+02 -.219E+02 0.255E+02 -.791E+01 0.162E-03 0.337E-03 0.133E-03
-----------------------------------------------------------------------------------------------
0.122E+02 -.553E+02 0.589E+01 -.178E-13 0.341E-12 0.711E-14 -.122E+02 0.552E+02 -.591E+01 0.235E-03 0.601E-03 -.654E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.92723 10.24652 7.96031 0.635892 -1.383474 0.301102
7.23560 10.39325 6.94113 -0.674273 -0.251994 -0.310384
8.27514 10.84581 8.47893 -0.269143 -0.144861 -0.002213
8.97187 10.69991 7.03391 -0.037258 -0.311050 -0.021697
8.80881 7.96091 11.09623 -0.016470 -0.074858 0.000294
8.52779 9.32928 9.97457 0.018984 0.010388 0.083458
7.20371 8.75456 11.06181 -0.003286 0.029534 0.028079
11.48693 7.12796 7.28572 0.052249 -0.021289 -0.057430
10.66930 8.74164 7.44166 0.110052 0.020029 0.027769
10.81174 7.66977 8.85274 0.011141 -0.027639 0.041132
3.60428 8.02285 9.77634 -0.013789 0.015591 -0.017178
3.62859 6.29007 9.34019 -0.014436 -0.002271 -0.044301
5.15035 7.12557 9.77751 0.016940 0.017517 -0.054937
2.59260 4.07125 6.11622 0.074452 0.018231 0.023724
2.18031 5.51180 7.09172 0.026055 0.008942 0.012110
2.61038 5.69153 5.36555 -0.013603 0.008564 -0.029826
6.31775 11.72686 7.57318 -0.391380 -0.189013 -0.423440
6.11639 11.25155 5.80735 0.008389 0.062646 0.489276
5.42806 10.21172 7.09194 -0.001260 -0.059185 0.170765
4.06496 8.36096 5.17214 -0.252301 0.188753 0.000722
5.80059 8.20018 4.95034 0.224331 0.172358 -0.048357
4.72257 6.97711 4.28549 -0.033648 -0.183179 -0.196898
7.26781 5.81045 6.22417 0.029362 0.206286 0.035081
6.79203 5.43888 7.87659 0.103903 0.273971 0.064524
6.79234 6.25063 7.11903 0.175456 0.238378 -0.044537
8.06616 8.45344 10.45056 0.055033 0.126382 0.169140
10.67657 7.69347 7.76097 0.263269 0.060646 -0.000349
4.18220 7.24145 9.26235 -0.027893 0.005529 0.070945
2.83506 5.13087 6.28909 -0.036640 -0.000203 -0.024275
6.25883 10.88254 6.84901 -0.183873 0.733103 -0.481081
4.88217 7.64055 5.13809 0.003507 -0.020513 0.108373
5.01626 6.68356 6.72657 -0.065073 0.114616 -0.001504
7.96363 7.57059 7.85418 0.357686 0.316358 0.195684
7.60752 7.53676 9.45291 -0.016263 0.138637 -0.099491
9.44505 7.07163 7.38322 -0.103687 0.015511 -0.095494
4.35364 7.64436 7.90127 -0.041900 0.054242 0.100954
4.21272 5.23521 6.64394 0.029474 -0.166682 0.030262
-----------------------------------------------------------------------------------
total drift: 0.017464 -0.020657 -0.011222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -194.8929921317 eV
energy without entropy= -194.9045879424 energy(sigma->0) = -194.89685740
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.012 2.040 0.015 3.067
2 0.162 0.003 0.000 0.165
3 0.164 0.004 0.000 0.169
4 0.162 0.004 0.000 0.166
5 0.167 0.002 0.000 0.169
6 0.164 0.002 0.000 0.167
7 0.167 0.002 0.000 0.169
8 0.168 0.002 0.000 0.170
9 0.165 0.002 0.000 0.167
10 0.167 0.002 0.000 0.169
11 0.167 0.002 0.000 0.169
12 0.166 0.002 0.000 0.169
13 0.166 0.002 0.000 0.168
14 0.167 0.002 0.000 0.169
15 0.166 0.002 0.000 0.169
16 0.167 0.002 0.000 0.169
17 0.161 0.002 0.000 0.163
18 0.161 0.002 0.000 0.163
19 0.164 0.002 0.000 0.166
20 0.163 0.002 0.000 0.165
21 0.163 0.002 0.000 0.165
22 0.163 0.002 0.000 0.165
23 0.158 0.002 0.000 0.161
24 0.156 0.002 0.000 0.159
25 0.671 1.470 0.013 2.154
26 0.669 1.455 0.039 2.163
27 0.671 1.456 0.039 2.166
28 0.666 1.450 0.040 2.156
29 0.666 1.449 0.040 2.155
30 0.675 1.512 0.020 2.207
31 0.673 1.522 0.017 2.212
32 0.675 0.972 0.333 1.980
33 0.692 0.861 0.285 1.838
34 1.245 2.924 0.012 4.181
35 1.247 2.921 0.012 4.180
36 1.241 2.930 0.012 4.183
37 1.240 2.931 0.012 4.183
--------------------------------------------------
tot 15.82 25.95 0.89 42.66
total amount of memory used by VASP MPI-rank0 283371. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4169. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 202.557
User time (sec): 182.947
System time (sec): 19.610
Elapsed time (sec): 204.880
Maximum memory used (kb): 882908.
Average memory used (kb): N/A
Minor page faults: 278492
Major page faults: 0
Voluntary context switches: 6986