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 08:51:20
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 0.456 0.748 0.534- 4 0.99 3 0.99 2 0.99
2 0.421 0.710 0.507- 1 0.99
3 0.438 0.788 0.581- 1 0.99
4 0.467 0.792 0.487- 1 0.99
5 0.434 0.532 0.734- 26 1.11
6 0.423 0.625 0.661- 26 1.10
7 0.355 0.588 0.731- 26 1.10
8 0.563 0.480 0.477- 27 1.10
9 0.527 0.590 0.487- 27 1.10
10 0.534 0.519 0.582- 27 1.10
11 0.174 0.531 0.650- 28 1.10
12 0.178 0.415 0.622- 28 1.10
13 0.253 0.475 0.650- 28 1.10
14 0.126 0.267 0.406- 29 1.10
15 0.105 0.361 0.474- 29 1.10
16 0.124 0.376 0.358- 29 1.10
17 0.346 0.711 0.503- 30 1.09
18 0.336 0.676 0.395- 30 1.12
19 0.276 0.657 0.480- 30 1.11
20 0.201 0.561 0.347- 31 1.09
21 0.285 0.537 0.323- 31 1.09
22 0.222 0.464 0.285- 31 1.09
23 0.357 0.386 0.413- 25 1.10
24 0.335 0.361 0.524- 25 1.11
25 0.333 0.414 0.472- 23 1.10 24 1.11 32 1.85 33 1.89
26 0.398 0.567 0.690- 6 1.10 7 1.10 5 1.11 34 1.42
27 0.524 0.521 0.510- 9 1.10 8 1.10 10 1.10 35 1.43
28 0.204 0.480 0.616- 11 1.10 12 1.10 13 1.10 36 1.43
29 0.137 0.338 0.419- 14 1.10 15 1.10 16 1.10 37 1.42
30 0.330 0.652 0.465- 17 1.09 19 1.11 18 1.12
31 0.237 0.507 0.341- 20 1.09 22 1.09 21 1.09 32 1.87
32 0.245 0.442 0.446- 37 1.66 36 1.66 25 1.85 31 1.87
33 0.381 0.515 0.512- 34 1.66 35 1.68 25 1.89
34 0.374 0.508 0.623- 26 1.42 33 1.66
35 0.459 0.486 0.487- 27 1.43 33 1.68
36 0.211 0.506 0.525- 28 1.43 32 1.66
37 0.206 0.345 0.441- 29 1.42 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)
0.455552110 0.748289800 0.534323750
0.420524290 0.710168970 0.506776000
0.437594930 0.788366920 0.581367090
0.467392960 0.791805520 0.487437230
0.433852180 0.532486760 0.734499340
0.422916020 0.625211980 0.661497770
0.355264260 0.588183390 0.731161630
0.562806730 0.480394320 0.477391290
0.527328140 0.589548960 0.486545070
0.534451420 0.518868300 0.582148610
0.173852790 0.531123940 0.650155990
0.178176820 0.415461900 0.621981400
0.252900150 0.475303770 0.649578870
0.125818250 0.266789370 0.406276230
0.104690140 0.361178420 0.473862340
0.124404760 0.376030270 0.358409460
0.345859860 0.710729350 0.502768000
0.336154690 0.675549960 0.394653980
0.275925450 0.656699350 0.480115030
0.201224510 0.561408790 0.347195460
0.285204500 0.537089250 0.322551300
0.221844230 0.464303610 0.285440090
0.357470490 0.385597080 0.413050020
0.335042560 0.361197820 0.523502670
0.332873550 0.414372210 0.472344200
0.397864660 0.566517500 0.690100730
0.523570390 0.520585290 0.509978750
0.203992500 0.480196240 0.615863030
0.136762830 0.337512000 0.418905540
0.330407330 0.652088990 0.465241740
0.237239340 0.507174030 0.340576050
0.244770350 0.442382140 0.446229600
0.380683980 0.515053460 0.512478600
0.373921060 0.507912560 0.622792650
0.459364230 0.485901960 0.487445910
0.211087010 0.506360450 0.524815190
0.205558350 0.345184520 0.441001230
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)
0.45555211 0.74828980 0.53432375
0.42052429 0.71016897 0.50677600
0.43759493 0.78836692 0.58136709
0.46739296 0.79180552 0.48743723
0.43385218 0.53248676 0.73449934
0.42291602 0.62521198 0.66149777
0.35526426 0.58818339 0.73116163
0.56280673 0.48039432 0.47739129
0.52732814 0.58954896 0.48654507
0.53445142 0.51886830 0.58214861
0.17385279 0.53112394 0.65015599
0.17817682 0.41546190 0.62198140
0.25290015 0.47530377 0.64957887
0.12581825 0.26678937 0.40627623
0.10469014 0.36117842 0.47386234
0.12440476 0.37603027 0.35840946
0.34585986 0.71072935 0.50276800
0.33615469 0.67554996 0.39465398
0.27592545 0.65669935 0.48011503
0.20122451 0.56140879 0.34719546
0.28520450 0.53708925 0.32255130
0.22184423 0.46430361 0.28544009
0.35747049 0.38559708 0.41305002
0.33504256 0.36119782 0.52350267
0.33287355 0.41437221 0.47234420
0.39786466 0.56651750 0.69010073
0.52357039 0.52058529 0.50997875
0.20399250 0.48019624 0.61586303
0.13676283 0.33751200 0.41890554
0.33040733 0.65208899 0.46524174
0.23723934 0.50717403 0.34057605
0.24477035 0.44238214 0.44622960
0.38068398 0.51505346 0.51247860
0.37392106 0.50791256 0.62279265
0.45936423 0.48590196 0.48744591
0.21108701 0.50636045 0.52481519
0.20555835 0.34518452 0.44100123
position of ions in cartesian coordinates (Angst):
9.11104220 11.22434700 8.01485625
8.41048580 10.65253455 7.60164000
8.75189860 11.82550380 8.72050635
9.34785920 11.87708280 7.31155845
8.67704360 7.98730140 11.01749010
8.45832040 9.37817970 9.92246655
7.10528520 8.82275085 10.96742445
11.25613460 7.20591480 7.16086935
10.54656280 8.84323440 7.29817605
10.68902840 7.78302450 8.73222915
3.47705580 7.96685910 9.75233985
3.56353640 6.23192850 9.32972100
5.05800300 7.12955655 9.74368305
2.51636500 4.00184055 6.09414345
2.09380280 5.41767630 7.10793510
2.48809520 5.64045405 5.37614190
6.91719720 10.66094025 7.54152000
6.72309380 10.13324940 5.91980970
5.51850900 9.85049025 7.20172545
4.02449020 8.42113185 5.20793190
5.70409000 8.05633875 4.83826950
4.43688460 6.96455415 4.28160135
7.14940980 5.78395620 6.19575030
6.70085120 5.41796730 7.85254005
6.65747100 6.21558315 7.08516300
7.95729320 8.49776250 10.35151095
10.47140780 7.80877935 7.64968125
4.07985000 7.20294360 9.23794545
2.73525660 5.06268000 6.28358310
6.60814660 9.78133485 6.97862610
4.74478680 7.60761045 5.10864075
4.89540700 6.63573210 6.69344400
7.61367960 7.72580190 7.68717900
7.47842120 7.61868840 9.34188975
9.18728460 7.28852940 7.31168865
4.22174020 7.59540675 7.87222785
4.11116700 5.17776780 6.61501845
--------------------------------------------------------------------------------------------------------
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 283375. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4173. 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 2542
Maximum index for augmentation-charges 1516 (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) : 0.6650944E+03 (-0.2133507E+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 = 6323.49345574
-Hartree energ DENC = -8884.35404478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.51266658
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.03446929
eigenvalues EBANDS = -577.23051103
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 665.09438909 eV
energy without entropy = 665.05991980 energy(sigma->0) = 665.08289933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5858998E+03 (-0.5474329E+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 = 6323.49345574
-Hartree energ DENC = -8884.35404478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.51266658
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01630154
eigenvalues EBANDS = -1163.11215782
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.19457456 eV
energy without entropy = 79.17827301 energy(sigma->0) = 79.18914071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2696940E+03 (-0.2680117E+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 = 6323.49345574
-Hartree energ DENC = -8884.35404478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.51266658
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -1432.80140301
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.49937633 eV
energy without entropy = -190.51097218 energy(sigma->0) = -190.50324161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2851618E+02 (-0.2840861E+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 = 6323.49345574
-Hartree energ DENC = -8884.35404478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.51266658
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01247921
eigenvalues EBANDS = -1461.31847085
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.01556081 eV
energy without entropy = -219.02804002 energy(sigma->0) = -219.01972055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6544729E+00 (-0.6534943E+00)
number of electron 87.9999939 magnetization
augmentation part 4.3779843 magnetization
Broyden mixing:
rms(total) = 0.27039E+01 rms(broyden)= 0.27011E+01
rms(prec ) = 0.29456E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -8884.35404478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.51266658
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01205815
eigenvalues EBANDS = -1461.97252270
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.67003372 eV
energy without entropy = -219.68209187 energy(sigma->0) = -219.67405310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2009432E+02 (-0.5235905E+01)
number of electron 87.9999944 magnetization
augmentation part 3.7157320 magnetization
Broyden mixing:
rms(total) = 0.13223E+01 rms(broyden)= 0.13219E+01
rms(prec ) = 0.13967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9075.88678107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.49295556
PAW double counting = 4209.02585862 -4188.56849512
entropy T*S EENTRO = 0.01186165
eigenvalues EBANDS = -1259.17205519
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.57571373 eV
energy without entropy = -199.58757538 energy(sigma->0) = -199.57966762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2475600E+01 (-0.6836367E+00)
number of electron 87.9999944 magnetization
augmentation part 3.5971108 magnetization
Broyden mixing:
rms(total) = 0.65813E+00 rms(broyden)= 0.65799E+00
rms(prec ) = 0.69590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
1.2871 1.6508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9163.69552752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.53222841
PAW double counting = 5967.68316178 -5947.60130233
entropy T*S EENTRO = 0.01159685
eigenvalues EBANDS = -1173.55121280
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.10011379 eV
energy without entropy = -197.11171063 energy(sigma->0) = -197.10397940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7716815E+00 (-0.9970520E-01)
number of electron 87.9999945 magnetization
augmentation part 3.6366101 magnetization
Broyden mixing:
rms(total) = 0.18915E+00 rms(broyden)= 0.18912E+00
rms(prec ) = 0.21965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
2.2978 1.1316 1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9209.35352745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.08542469
PAW double counting = 6962.91050768 -6942.83836649
entropy T*S EENTRO = 0.01178048
eigenvalues EBANDS = -1129.66519303
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.32843228 eV
energy without entropy = -196.34021277 energy(sigma->0) = -196.33235911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1879535E+00 (-0.1974871E-01)
number of electron 87.9999945 magnetization
augmentation part 3.6085228 magnetization
Broyden mixing:
rms(total) = 0.60862E-01 rms(broyden)= 0.60824E-01
rms(prec ) = 0.91151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
2.2463 1.0516 1.0516 1.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9242.18509922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.63170342
PAW double counting = 7355.11703828 -7335.12712247
entropy T*S EENTRO = 0.01302121
eigenvalues EBANDS = -1098.11096187
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.14047883 eV
energy without entropy = -196.15350004 energy(sigma->0) = -196.14481923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3687649E-01 (-0.3849800E-02)
number of electron 87.9999945 magnetization
augmentation part 3.6043699 magnetization
Broyden mixing:
rms(total) = 0.37420E-01 rms(broyden)= 0.37407E-01
rms(prec ) = 0.63544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
2.0980 2.0980 1.1034 1.1723 1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9254.17986097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.85728205
PAW double counting = 7348.18808682 -7328.15550422
entropy T*S EENTRO = 0.01423689
eigenvalues EBANDS = -1086.34878475
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.10360235 eV
energy without entropy = -196.11783924 energy(sigma->0) = -196.10834798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2230465E-01 (-0.1394498E-02)
number of electron 87.9999945 magnetization
augmentation part 3.6087062 magnetization
Broyden mixing:
rms(total) = 0.19725E-01 rms(broyden)= 0.19714E-01
rms(prec ) = 0.41046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5992
2.5823 2.5823 1.1453 1.1453 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9267.22217566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.04211327
PAW double counting = 7316.21113823 -7296.14728556
entropy T*S EENTRO = 0.01679756
eigenvalues EBANDS = -1073.50282736
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.08129769 eV
energy without entropy = -196.09809525 energy(sigma->0) = -196.08689688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1375421E-01 (-0.1445723E-02)
number of electron 87.9999945 magnetization
augmentation part 3.6070509 magnetization
Broyden mixing:
rms(total) = 0.18882E-01 rms(broyden)= 0.18838E-01
rms(prec ) = 0.31067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
2.6198 2.6198 1.1398 1.1398 1.0637 1.0637 0.7633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9280.51680810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.26403113
PAW double counting = 7305.11107608 -7285.04224495
entropy T*S EENTRO = 0.02532541
eigenvalues EBANDS = -1060.42986488
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.06754348 eV
energy without entropy = -196.09286890 energy(sigma->0) = -196.07598529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5562552E-03 (-0.1818380E-02)
number of electron 87.9999945 magnetization
augmentation part 3.6043659 magnetization
Broyden mixing:
rms(total) = 0.16821E-01 rms(broyden)= 0.16747E-01
rms(prec ) = 0.25411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
2.7868 2.6271 1.1817 1.1817 0.9855 0.9855 0.8950 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9285.08245182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.31460922
PAW double counting = 7304.24966638 -7284.18396973
entropy T*S EENTRO = 0.03562623
eigenvalues EBANDS = -1055.92252184
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.06809974 eV
energy without entropy = -196.10372596 energy(sigma->0) = -196.07997515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1315566E-02 (-0.4351729E-03)
number of electron 87.9999945 magnetization
augmentation part 3.6036634 magnetization
Broyden mixing:
rms(total) = 0.15561E-01 rms(broyden)= 0.15521E-01
rms(prec ) = 0.21346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
3.4017 2.5089 1.0087 1.1661 1.1661 1.2032 1.2032 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9288.75422729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.34507747
PAW double counting = 7302.04151245 -7281.97234836
entropy T*S EENTRO = 0.03868362
eigenvalues EBANDS = -1052.28905502
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.06941530 eV
energy without entropy = -196.10809893 energy(sigma->0) = -196.08230985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4124748E-02 (-0.2010904E-03)
number of electron 87.9999945 magnetization
augmentation part 3.6036502 magnetization
Broyden mixing:
rms(total) = 0.84085E-02 rms(broyden)= 0.83930E-02
rms(prec ) = 0.12802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6197
4.0984 2.5300 1.7029 1.7029 1.1391 1.1391 1.0122 1.0122 0.9301 0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9292.96341304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.37968378
PAW double counting = 7299.09351831 -7279.02264265
entropy T*S EENTRO = 0.03965516
eigenvalues EBANDS = -1048.12128345
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.07354005 eV
energy without entropy = -196.11319522 energy(sigma->0) = -196.08675844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9965272E-02 (-0.1533187E-03)
number of electron 87.9999945 magnetization
augmentation part 3.6036768 magnetization
Broyden mixing:
rms(total) = 0.50359E-02 rms(broyden)= 0.50293E-02
rms(prec ) = 0.74922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
5.0070 2.8862 2.2578 1.5119 0.9711 0.9711 1.1804 1.1804 1.0603 1.0603
0.9544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9295.75604602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.37912224
PAW double counting = 7299.98459049 -7279.91142033
entropy T*S EENTRO = 0.04034049
eigenvalues EBANDS = -1045.34103402
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.08350532 eV
energy without entropy = -196.12384581 energy(sigma->0) = -196.09695215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6347557E-02 (-0.1794574E-03)
number of electron 87.9999945 magnetization
augmentation part 3.6026521 magnetization
Broyden mixing:
rms(total) = 0.73192E-02 rms(broyden)= 0.72960E-02
rms(prec ) = 0.90809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6806
5.0594 2.6675 2.0901 2.0901 1.2433 1.2433 1.1103 1.1103 0.9773 0.8559
0.8597 0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9296.92037873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.37429241
PAW double counting = 7301.14403868 -7281.06953262
entropy T*S EENTRO = 0.04115465
eigenvalues EBANDS = -1044.18036910
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.08985288 eV
energy without entropy = -196.13100754 energy(sigma->0) = -196.10357110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2135174E-02 (-0.8297985E-04)
number of electron 87.9999945 magnetization
augmentation part 3.6029399 magnetization
Broyden mixing:
rms(total) = 0.30587E-02 rms(broyden)= 0.30459E-02
rms(prec ) = 0.44192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
6.1938 2.8626 2.2982 1.5794 0.8647 0.8647 1.1490 1.1490 1.1851 1.1851
1.0787 1.0787 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.02458689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.37256591
PAW double counting = 7300.62208953 -7280.54719971
entropy T*S EENTRO = 0.04069246
eigenvalues EBANDS = -1044.07649118
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.09198806 eV
energy without entropy = -196.13268051 energy(sigma->0) = -196.10555221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2732268E-02 (-0.3508378E-04)
number of electron 87.9999945 magnetization
augmentation part 3.6033954 magnetization
Broyden mixing:
rms(total) = 0.25170E-02 rms(broyden)= 0.25048E-02
rms(prec ) = 0.34423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
6.7492 3.1364 2.2069 1.5334 1.5334 1.5741 1.0765 1.0765 1.0740 1.0740
1.0036 0.9386 0.8182 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.52325720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.36891881
PAW double counting = 7300.22223009 -7280.14654487
entropy T*S EENTRO = 0.04047646
eigenvalues EBANDS = -1043.57748545
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.09472032 eV
energy without entropy = -196.13519679 energy(sigma->0) = -196.10821248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2919567E-02 (-0.2812488E-04)
number of electron 87.9999945 magnetization
augmentation part 3.6033770 magnetization
Broyden mixing:
rms(total) = 0.11215E-02 rms(broyden)= 0.11184E-02
rms(prec ) = 0.17187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8281
7.2762 3.8163 2.3442 2.3442 1.4964 1.0941 1.0941 0.8257 0.8257 1.1959
1.1959 1.0592 1.0592 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.70396222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.36238396
PAW double counting = 7300.01007416 -7279.93421139
entropy T*S EENTRO = 0.04069294
eigenvalues EBANDS = -1043.39355918
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.09763989 eV
energy without entropy = -196.13833284 energy(sigma->0) = -196.11120421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1460594E-02 (-0.1322601E-04)
number of electron 87.9999945 magnetization
augmentation part 3.6031841 magnetization
Broyden mixing:
rms(total) = 0.96090E-03 rms(broyden)= 0.95987E-03
rms(prec ) = 0.12363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8336
7.7229 3.9558 2.2366 2.2366 1.5541 1.5541 1.0154 1.0154 1.2211 1.2211
1.0929 1.0929 0.8977 0.8977 0.8119 0.8119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.83139244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.36116206
PAW double counting = 7300.37509313 -7280.29939496
entropy T*S EENTRO = 0.04073876
eigenvalues EBANDS = -1043.26624886
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.09910048 eV
energy without entropy = -196.13983924 energy(sigma->0) = -196.11268007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4983374E-03 (-0.2440300E-05)
number of electron 87.9999945 magnetization
augmentation part 3.6031928 magnetization
Broyden mixing:
rms(total) = 0.53851E-03 rms(broyden)= 0.53785E-03
rms(prec ) = 0.76025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
8.1275 4.7663 2.6058 2.5157 1.7064 1.7064 1.0151 1.0151 0.8151 0.8151
1.2278 1.0648 1.0648 1.0552 1.0552 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.83887229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.35966967
PAW double counting = 7300.37943966 -7280.30363707
entropy T*S EENTRO = 0.04076352
eigenvalues EBANDS = -1043.25790414
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.09959882 eV
energy without entropy = -196.14036234 energy(sigma->0) = -196.11318666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3487507E-03 (-0.2497967E-05)
number of electron 87.9999945 magnetization
augmentation part 3.6032502 magnetization
Broyden mixing:
rms(total) = 0.33226E-03 rms(broyden)= 0.33107E-03
rms(prec ) = 0.47740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
8.3345 4.8547 2.5915 2.5915 1.8030 1.8030 0.8170 0.8170 1.0564 1.0564
1.2467 1.0464 1.0464 1.0352 0.9557 0.9557 0.9669 0.9669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.84958995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.35924441
PAW double counting = 7300.27099234 -7280.19512492
entropy T*S EENTRO = 0.04072538
eigenvalues EBANDS = -1043.24713666
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.09994757 eV
energy without entropy = -196.14067296 energy(sigma->0) = -196.11352270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1300374E-03 (-0.4937084E-06)
number of electron 87.9999945 magnetization
augmentation part 3.6032231 magnetization
Broyden mixing:
rms(total) = 0.28635E-03 rms(broyden)= 0.28579E-03
rms(prec ) = 0.38005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9208
8.4190 5.3494 2.7131 2.7131 1.8097 1.8097 1.5001 1.5001 0.8151 0.8151
1.0073 1.0073 1.0719 1.0719 1.0630 1.0630 0.9594 0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.86165090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.35908540
PAW double counting = 7300.19914201 -7280.12326314
entropy T*S EENTRO = 0.04075483
eigenvalues EBANDS = -1043.23508764
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.10007761 eV
energy without entropy = -196.14083244 energy(sigma->0) = -196.11366255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1146877E-03 (-0.4194487E-06)
number of electron 87.9999945 magnetization
augmentation part 3.6031681 magnetization
Broyden mixing:
rms(total) = 0.24452E-03 rms(broyden)= 0.24420E-03
rms(prec ) = 0.30655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9353
8.4493 5.6967 3.1684 2.4223 2.1366 1.8007 1.8007 0.8165 0.8165 1.0198
1.0198 1.2846 1.0826 1.0826 1.1174 1.1174 1.0571 0.9864 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.87504291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.35946689
PAW double counting = 7300.18331701 -7280.10754052
entropy T*S EENTRO = 0.04076265
eigenvalues EBANDS = -1043.22209724
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.10019230 eV
energy without entropy = -196.14095494 energy(sigma->0) = -196.11377985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4207606E-04 (-0.3700290E-06)
number of electron 87.9999945 magnetization
augmentation part 3.6032045 magnetization
Broyden mixing:
rms(total) = 0.19239E-03 rms(broyden)= 0.19081E-03
rms(prec ) = 0.23317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9540
8.6076 5.9727 3.4299 2.5654 2.2544 1.8544 1.8544 1.3727 1.3727 1.0151
1.0151 0.8163 0.8163 1.0319 1.0319 1.0712 1.0712 0.9740 0.9740 0.9663
0.9663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.87772517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.35956621
PAW double counting = 7300.15449334 -7280.07869985
entropy T*S EENTRO = 0.04073088
eigenvalues EBANDS = -1043.21954161
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.10023437 eV
energy without entropy = -196.14096525 energy(sigma->0) = -196.11381133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2527963E-04 (-0.7587047E-07)
number of electron 87.9999945 magnetization
augmentation part 3.6032162 magnetization
Broyden mixing:
rms(total) = 0.98307E-04 rms(broyden)= 0.98273E-04
rms(prec ) = 0.12154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0068
8.7324 6.4331 4.0660 2.7529 2.5835 1.7660 1.6973 1.6973 1.3353 1.3353
1.0233 1.0233 0.8166 0.8166 0.9774 0.9774 1.1369 1.1369 1.0026 1.0026
0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.87878333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.35934206
PAW double counting = 7300.14260024 -7280.06679004
entropy T*S EENTRO = 0.04074302
eigenvalues EBANDS = -1043.21831343
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.10025965 eV
energy without entropy = -196.14100267 energy(sigma->0) = -196.11384066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1332218E-04 (-0.4746221E-07)
number of electron 87.9999945 magnetization
augmentation part 3.6032042 magnetization
Broyden mixing:
rms(total) = 0.42694E-04 rms(broyden)= 0.42353E-04
rms(prec ) = 0.53124E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
8.7955 6.7510 4.2886 2.7434 2.4071 1.7545 1.7545 1.8334 1.4229 1.4229
0.8165 0.8165 1.0197 1.0197 0.9970 0.9970 1.0950 1.0950 1.0440 1.0440
0.9042 0.9042 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.88482471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.35945032
PAW double counting = 7300.18602871 -7280.11026131
entropy T*S EENTRO = 0.04075233
eigenvalues EBANDS = -1043.21236015
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.10027298 eV
energy without entropy = -196.14102531 energy(sigma->0) = -196.11385709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2289763E-05 (-0.8768343E-08)
number of electron 87.9999945 magnetization
augmentation part 3.6032042 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6323.49345574
-Hartree energ DENC = -9297.88504920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.35942260
PAW double counting = 7300.17232297 -7280.09654767
entropy T*S EENTRO = 0.04075412
eigenvalues EBANDS = -1043.21211992
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.10027527 eV
energy without entropy = -196.14102939 energy(sigma->0) = -196.11385997
--------------------------------------------------------------------------------------------------------
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 -72.5065 2 -43.2821 3 -43.3702 4 -43.3454 5 -41.4961
6 -41.5869 7 -41.4746 8 -41.4295 9 -41.3823 10 -41.3855
11 -41.3535 12 -41.3387 13 -41.2062 14 -41.4311 15 -41.3883
16 -41.4688 17 -41.6751 18 -41.2011 19 -41.0805 20 -41.3972
21 -41.4477 22 -41.4715 23 -41.5437 24 -41.5093 25 -57.5882
26 -59.2483 27 -59.1418 28 -59.0081 29 -59.1312 30 -57.9735
31 -57.5416 32 -93.0065 33 -93.9245 34 -79.9874 35 -80.0132
36 -79.7549 37 -79.7385
E-fermi : -5.6334 XC(G=0): -0.9460 alpha+bet : -0.4895
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8595 2.00000
2 -24.7448 2.00000
3 -24.3783 2.00000
4 -24.2650 2.00000
5 -21.3019 2.00000
6 -17.3325 2.00000
7 -16.8137 2.00000
8 -16.3656 2.00000
9 -16.2582 2.00000
10 -16.2408 2.00000
11 -16.0771 2.00000
12 -15.9456 2.00000
13 -12.6107 2.00000
14 -12.2082 2.00000
15 -11.7206 2.00000
16 -11.4337 2.00000
17 -11.2644 2.00000
18 -10.9669 2.00000
19 -10.6628 2.00000
20 -10.5646 2.00000
21 -10.4939 2.00000
22 -10.4208 2.00000
23 -10.2538 2.00000
24 -10.1292 2.00000
25 -10.0470 2.00000
26 -9.9431 2.00000
27 -9.7655 2.00000
28 -9.2539 2.00000
29 -9.0057 2.00000
30 -8.9913 2.00000
31 -8.7899 2.00000
32 -8.4086 2.00000
33 -8.2714 2.00000
34 -7.6168 2.00000
35 -7.2925 2.00000
36 -7.1460 2.00000
37 -6.9986 2.00000
38 -6.6765 2.00000
39 -6.2889 2.00004
40 -6.1545 2.00143
41 -6.0795 2.00709
42 -5.9438 2.05058
43 -5.8490 2.06286
44 -5.7623 1.87800
45 -0.9335 -0.00000
46 -0.2574 0.00000
47 -0.1417 0.00000
48 0.1054 0.00000
49 0.1742 0.00000
50 0.2893 0.00000
51 0.3962 0.00000
52 0.4908 0.00000
53 0.5622 0.00000
54 0.6173 0.00000
55 0.6714 0.00000
56 0.7935 0.00000
57 0.8332 0.00000
58 0.8578 0.00000
59 0.8999 0.00000
60 0.9408 0.00000
61 1.0042 0.00000
62 1.0847 0.00000
63 1.0930 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
13.806 16.575 -0.004 0.002 0.005 -0.013 0.008 0.016
16.575 19.902 -0.005 0.003 0.006 -0.015 0.009 0.020
-0.004 -0.005 -7.149 -0.013 -0.026 -9.873 -0.020 -0.040
0.002 0.003 -0.013 -7.155 0.015 -0.020 -9.883 0.023
0.005 0.006 -0.026 0.015 -7.114 -0.040 0.023 -9.819
-0.013 -0.015 -9.873 -0.020 -0.040 -12.978 -0.031 -0.062
0.008 0.009 -0.020 -9.883 0.023 -0.031 -12.994 0.036
0.016 0.020 -0.040 0.023 -9.819 -0.062 0.036 -12.894
total augmentation occupancy for first ion, spin component: 1
8.564 -4.146 0.720 -0.426 -0.864 -0.202 0.122 0.242
-4.146 2.114 -0.617 0.354 0.730 0.128 -0.077 -0.150
0.720 -0.617 2.453 0.078 0.140 -0.450 -0.052 -0.097
-0.426 0.354 0.078 2.466 -0.037 -0.052 -0.472 0.047
-0.864 0.730 0.140 -0.037 2.297 -0.096 0.047 -0.328
-0.202 0.128 -0.450 -0.052 -0.096 0.088 0.015 0.026
0.122 -0.077 -0.052 -0.472 0.047 0.015 0.093 -0.011
0.242 -0.150 -0.097 0.047 -0.328 0.026 -0.011 0.055
------------------------ 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 1990.35713 2216.56008 2116.57334 1250.42576 536.34134 489.81343
Hartree 2864.94231 3348.59144 3084.34974 1047.62184 397.64331 451.95325
E(xc) -344.24187 -344.83175 -344.49594 0.43263 0.32585 0.07639
Local -5752.78451 -6475.78912 -6086.10178 -2277.46287 -915.58098 -945.76624
n-local -135.14154 -140.95752 -135.32139 3.50325 1.99348 2.02302
augment 17.30749 18.91373 17.32098 -1.08153 -0.77507 -0.56704
Kinetic 1350.09852 1361.75602 1337.63939 -16.91065 -16.72640 1.53308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9933807 -9.2880156 -3.5665670 6.5284390 3.2215320 -0.9341144
in kB -1.0657615 -3.3068996 -1.2698384 2.3243815 1.1469923 -0.3325815
external PRESSURE = -1.8808331 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
-----------------------------------------------------------------------------------------------
-.142E+03 -.132E+03 -.263E+02 0.163E+03 0.115E+03 0.357E+02 -.194E+02 0.168E+02 -.906E+01 -.141E-03 0.703E-04 -.965E-04
0.199E+02 0.121E+01 0.308E+02 -.260E+02 -.650E+01 -.342E+02 0.532E+01 0.471E+01 0.333E+01 -.716E-04 -.572E-04 -.462E-04
0.968E+01 -.710E+02 -.596E+02 -.131E+02 0.761E+02 0.664E+02 0.255E+01 -.472E+01 -.558E+01 -.496E-04 0.560E-04 0.709E-04
-.374E+02 -.718E+02 0.554E+02 0.403E+02 0.779E+02 -.624E+02 -.200E+01 -.518E+01 0.557E+01 0.215E-04 0.567E-04 -.861E-04
-.533E+02 0.213E+02 -.724E+02 0.569E+02 -.239E+02 0.756E+02 -.360E+01 0.251E+01 -.337E+01 -.839E-05 -.366E-04 -.193E-04
-.402E+02 -.627E+02 -.216E+02 0.428E+02 0.673E+02 0.195E+02 -.261E+01 -.453E+01 0.215E+01 -.212E-04 -.214E-04 -.280E-05
0.383E+02 -.323E+02 -.721E+02 -.427E+02 0.341E+02 0.753E+02 0.435E+01 -.164E+01 -.315E+01 -.441E-04 -.554E-05 -.107E-04
-.798E+02 0.349E+02 0.296E+02 0.836E+02 -.380E+02 -.321E+02 -.402E+01 0.301E+01 0.243E+01 0.859E-06 -.310E-04 -.256E-04
-.510E+02 -.580E+02 0.264E+02 0.516E+02 0.637E+02 -.282E+02 -.381E+00 -.545E+01 0.181E+01 0.892E-05 -.119E-04 -.302E-04
-.589E+02 0.435E+01 -.621E+02 0.598E+02 -.446E+01 0.675E+02 -.119E+01 0.109E+00 -.540E+01 -.218E-05 -.313E-04 0.973E-05
0.601E+02 -.451E+02 -.590E+02 -.631E+02 0.490E+02 0.616E+02 0.307E+01 -.389E+01 -.264E+01 0.611E-05 -.113E-04 -.281E-04
0.537E+02 0.586E+02 -.451E+02 -.563E+02 -.635E+02 0.456E+02 0.259E+01 0.488E+01 -.505E+00 0.138E-04 0.389E-04 -.501E-05
-.186E+02 0.121E+02 -.693E+02 0.236E+02 -.124E+02 0.719E+02 -.499E+01 0.357E+00 -.259E+01 -.324E-04 0.798E-07 -.306E-04
0.420E+02 0.767E+02 0.196E+02 -.431E+02 -.822E+02 -.206E+02 0.112E+01 0.545E+01 0.969E+00 0.311E-04 0.230E-04 0.227E-04
0.777E+02 0.516E+00 -.374E+02 -.810E+02 0.126E+01 0.416E+02 0.325E+01 -.178E+01 -.415E+01 0.282E-04 0.334E-04 0.338E-04
0.537E+02 -.132E+02 0.656E+02 -.550E+02 0.161E+02 -.702E+02 0.128E+01 -.286E+01 0.455E+01 0.237E-04 0.284E-04 0.259E-04
0.475E+01 -.712E+02 -.171E+02 -.319E+01 0.757E+02 0.204E+02 -.125E+01 -.458E+01 -.281E+01 -.254E-04 0.138E-04 0.202E-04
-.362E+01 -.435E+02 0.695E+02 0.426E+01 0.444E+02 -.739E+02 -.445E+00 -.170E+01 0.478E+01 -.106E-04 0.487E-05 -.479E-04
0.594E+02 -.447E+02 -.210E+01 -.643E+02 0.441E+02 0.304E+01 0.513E+01 -.454E+00 -.110E+01 -.718E-04 -.261E-04 0.193E-04
0.564E+02 -.585E+02 0.301E+02 -.603E+02 0.628E+02 -.296E+02 0.363E+01 -.415E+01 -.513E+00 0.613E-05 -.165E-04 0.292E-04
-.391E+02 -.310E+02 0.570E+02 0.441E+02 0.334E+02 -.584E+02 -.479E+01 -.229E+01 0.138E+01 -.316E-04 -.144E-04 0.281E-04
0.241E+02 0.243E+02 0.793E+02 -.257E+02 -.277E+02 -.837E+02 0.154E+01 0.320E+01 0.419E+01 0.101E-04 0.246E-04 0.470E-04
-.397E+02 0.518E+02 0.639E+02 0.421E+02 -.538E+02 -.681E+02 -.240E+01 0.215E+01 0.422E+01 0.111E-04 -.127E-04 0.855E-06
-.159E+02 0.792E+02 -.377E+02 0.161E+02 -.827E+02 0.414E+02 -.207E+00 0.386E+01 -.359E+01 0.107E-06 -.250E-05 0.173E-04
-.621E+02 0.130E+03 0.523E+02 0.605E+02 -.128E+03 -.522E+02 0.171E+01 -.169E+01 -.262E+00 -.360E-04 -.133E-04 0.360E-04
-.753E+02 -.916E+02 -.227E+03 0.773E+02 0.957E+02 0.232E+03 -.214E+01 -.399E+01 -.476E+01 -.132E-03 -.180E-03 -.168E-03
-.255E+03 -.152E+02 -.274E+01 0.261E+03 0.182E+02 0.413E+01 -.607E+01 -.275E+01 -.142E+01 -.584E-04 -.133E-03 -.796E-04
0.130E+03 0.197E+02 -.225E+03 -.131E+03 -.213E+02 0.231E+03 0.263E+00 0.155E+01 -.630E+01 -.174E-04 0.394E-04 -.989E-04
0.231E+03 0.102E+03 0.665E+02 -.237E+03 -.103E+03 -.678E+02 0.602E+01 0.870E+00 0.132E+01 0.257E-03 0.113E-03 0.141E-03
0.152E+02 -.108E+03 0.633E+02 -.146E+02 0.104E+03 -.631E+02 -.722E+00 0.302E+01 -.281E+00 -.116E-03 -.682E-04 -.107E-05
0.518E+02 -.519E+02 0.175E+03 -.517E+02 0.506E+02 -.172E+03 -.125E+00 0.119E+01 -.250E+01 -.370E-04 0.148E-04 0.143E-03
0.303E+01 0.216E+02 0.939E+02 -.153E+01 -.215E+02 -.952E+02 -.165E+01 -.176E+00 0.134E+01 -.750E-04 0.359E-04 0.114E-03
-.103E+02 -.479E+02 0.818E+02 0.106E+02 0.413E+02 -.792E+02 -.446E+00 0.699E+01 -.244E+01 -.375E-04 -.135E-03 0.926E-04
-.167E+01 0.113E+03 -.185E+03 -.139E+02 -.141E+03 0.189E+03 0.154E+02 0.284E+02 -.399E+01 -.166E-03 -.162E-03 -.140E-04
-.168E+03 0.139E+03 0.142E+03 0.162E+03 -.165E+03 -.158E+03 0.583E+01 0.260E+02 0.159E+02 0.161E-05 -.190E-03 -.757E-04
0.215E+03 -.170E+03 -.108E+02 -.224E+03 0.199E+03 -.372E+01 0.930E+01 -.295E+02 0.145E+02 -.114E-03 0.189E-04 0.163E-03
0.154E+02 0.270E+03 0.361E+02 0.792E+01 -.295E+03 -.287E+02 -.232E+02 0.253E+02 -.745E+01 0.293E-04 0.128E-03 0.214E-03
-----------------------------------------------------------------------------------------------
0.936E+01 -.590E+02 0.544E+01 0.799E-13 0.000E+00 0.462E-13 -.933E+01 0.590E+02 -.543E+01 -.848E-03 -.461E-03 0.362E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.11104 11.22435 8.01486 1.661516 -0.312749 0.416369
8.41049 10.65253 7.60164 -0.757972 -0.582073 -0.040913
8.75190 11.82550 8.72051 -0.830566 0.301617 1.216775
9.34786 11.87708 7.31156 0.849625 0.937118 -1.410319
8.67704 7.98730 11.01749 -0.057881 -0.105657 -0.185306
8.45832 9.37818 9.92247 0.025952 0.095781 0.064462
7.10529 8.82275 10.96742 -0.001924 0.115875 0.044549
11.25613 7.20591 7.16087 -0.243933 -0.032679 -0.130534
10.54656 8.84323 7.29818 0.209649 0.204476 0.041528
10.68903 7.78302 8.73223 -0.284300 -0.000230 0.020969
3.47706 7.96686 9.75234 -0.005526 -0.001126 -0.034245
3.56354 6.23193 9.32972 -0.011158 -0.012852 -0.013959
5.05800 7.12956 9.74368 0.005084 0.012723 -0.066421
2.51637 4.00184 6.09414 -0.035920 -0.004380 -0.007678
2.09380 5.41768 7.10794 -0.044314 -0.007242 -0.006996
2.48810 5.64045 5.37614 -0.062641 -0.010431 -0.042619
6.91720 10.66094 7.54152 0.303917 -0.070214 0.476960
6.72309 10.13325 5.91981 0.189795 -0.825331 0.370146
5.51851 9.85049 7.20173 0.275658 -1.007954 -0.157762
4.02449 8.42113 5.20793 -0.215379 0.169560 -0.002910
5.70409 8.05634 4.83827 0.176822 0.064530 -0.045299
4.43688 6.96455 4.28160 -0.096724 -0.159674 -0.211476
7.14941 5.78396 6.19575 -0.027476 0.188756 -0.010470
6.70085 5.41797 7.85254 0.081552 0.335039 0.066286
6.65747 6.21558 7.08516 0.088701 0.190589 -0.104269
7.95729 8.49776 10.35151 -0.047325 0.172051 0.089215
10.47141 7.80878 7.64968 0.038962 0.176478 -0.025645
4.07985 7.20294 9.23795 -0.046755 -0.024167 0.071387
2.73526 5.06268 6.28358 -0.094497 -0.017655 0.001637
6.60815 9.78133 6.97863 -0.058731 -0.753607 -0.041721
4.74479 7.60761 5.10864 -0.023662 -0.026020 0.083508
4.89541 6.63573 6.69344 -0.148060 -0.055446 0.032828
7.61368 7.72580 7.68718 -0.159682 0.388215 0.136205
7.47842 7.61869 9.34189 -0.207404 0.245567 -0.282961
9.18728 7.28853 7.31169 -0.471350 0.485451 -0.345774
4.22174 7.59541 7.87223 -0.069037 0.036927 0.043868
4.11117 5.17777 6.61502 0.094986 -0.111264 -0.009417
-----------------------------------------------------------------------------------
total drift: 0.024277 0.002072 0.007524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -196.1002752656 eV
energy without entropy= -196.1410293890 energy(sigma->0) = -196.11385997
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 2.259 0.023 3.266
2 0.169 0.005 0.000 0.174
3 0.171 0.004 0.000 0.175
4 0.173 0.004 0.000 0.178
5 0.166 0.002 0.000 0.168
6 0.167 0.002 0.000 0.169
7 0.168 0.002 0.000 0.170
8 0.166 0.002 0.000 0.168
9 0.167 0.002 0.000 0.170
10 0.166 0.002 0.000 0.168
11 0.167 0.002 0.000 0.169
12 0.167 0.002 0.000 0.169
13 0.165 0.002 0.000 0.168
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.167 0.002 0.000 0.169
17 0.167 0.002 0.000 0.170
18 0.158 0.002 0.000 0.160
19 0.158 0.002 0.000 0.161
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 0.166
23 0.159 0.002 0.000 0.161
24 0.157 0.002 0.000 0.159
25 0.670 1.489 0.013 2.172
26 0.666 1.451 0.041 2.158
27 0.666 1.450 0.040 2.156
28 0.666 1.450 0.040 2.156
29 0.666 1.452 0.041 2.160
30 0.668 1.407 0.017 2.092
31 0.673 1.519 0.017 2.209
32 0.677 0.975 0.332 1.984
33 0.669 0.852 0.274 1.795
34 1.239 2.933 0.012 4.184
35 1.239 2.921 0.011 4.172
36 1.241 2.929 0.012 4.183
37 1.241 2.935 0.013 4.189
--------------------------------------------------
tot 15.77 26.08 0.89 42.74
total amount of memory used by VASP MPI-rank0 283375. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4173. 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): 206.845
User time (sec): 187.088
System time (sec): 19.756
Elapsed time (sec): 208.810
Maximum memory used (kb): 879220.
Average memory used (kb): N/A
Minor page faults: 289135
Major page faults: 0
Voluntary context switches: 6403