./iterations/neb1_max1_image01_iter3_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
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 2024.09.26 22:31:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 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 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 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 = 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.254 0.486 0.523- 4 1.74 5 1.75 6 1.76
2 0.778 0.468 0.547- 8 1.74 7 1.75 9 1.75
3 0.626 0.426 0.414- 29 1.01 28 1.01 7 1.72
4 0.322 0.601 0.543- 12 1.49 11 1.49 10 1.66 1 1.74
5 0.139 0.497 0.499- 14 1.49 13 1.49 15 1.50 1 1.75
6 0.298 0.351 0.528- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.739 0.451 0.411- 20 1.49 21 1.50 3 1.72 2 1.75
8 0.881 0.529 0.575- 23 1.49 24 1.50 22 1.50 2 1.74
9 0.714 0.417 0.658- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.395 0.621 0.441- 19 0.97 4 1.66
11 0.264 0.701 0.557- 4 1.49
12 0.381 0.582 0.641- 4 1.49
13 0.114 0.617 0.496- 5 1.49
14 0.088 0.440 0.589- 5 1.49
15 0.114 0.444 0.390- 5 1.50
16 0.361 0.330 0.433- 6 1.49
17 0.223 0.271 0.520- 6 1.49
18 0.348 0.333 0.635- 6 1.49
19 0.372 0.642 0.368- 10 0.97
20 0.764 0.553 0.348- 7 1.49
21 0.780 0.351 0.357- 7 1.50
22 0.926 0.552 0.466- 8 1.50
23 0.939 0.454 0.642- 8 1.49
24 0.873 0.637 0.637- 8 1.50
25 0.631 0.483 0.676- 9 1.49
26 0.771 0.428 0.760- 9 1.50
27 0.690 0.298 0.643- 9 1.49
28 0.601 0.354 0.382- 3 1.01
29 0.579 0.485 0.424- 3 1.01
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.253542030 0.486284710 0.523198010
0.778282110 0.468128980 0.547400320
0.626165650 0.425576300 0.414475000
0.322420100 0.601229720 0.543228290
0.138516300 0.496922600 0.499014690
0.298457270 0.351256320 0.528155380
0.739128570 0.450776250 0.411290560
0.881386920 0.529190750 0.575000160
0.713969610 0.417398990 0.658154460
0.395278840 0.620514210 0.440626060
0.263605230 0.700599040 0.556981060
0.381290310 0.582017110 0.641219520
0.114070000 0.617428440 0.496374690
0.087597600 0.439564200 0.589062490
0.113888490 0.444246760 0.390352430
0.360706340 0.330476870 0.433176260
0.222528790 0.271050200 0.520406180
0.348059910 0.333384560 0.634577280
0.372104480 0.642294520 0.368198960
0.763880840 0.553486390 0.348104880
0.779893790 0.350993460 0.356730580
0.926407690 0.551777040 0.465780990
0.939449240 0.453646560 0.641940780
0.872827350 0.636823660 0.636888220
0.630640990 0.482999030 0.676264750
0.770627050 0.428344260 0.760323940
0.689801660 0.297615480 0.643048920
0.601070390 0.354023910 0.382128480
0.578836400 0.484917990 0.424317220
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 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 = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
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 15
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.25354203 0.48628471 0.52319801
0.77828211 0.46812898 0.54740032
0.62616565 0.42557630 0.41447500
0.32242010 0.60122972 0.54322829
0.13851630 0.49692260 0.49901469
0.29845727 0.35125632 0.52815538
0.73912857 0.45077625 0.41129056
0.88138692 0.52919075 0.57500016
0.71396961 0.41739899 0.65815446
0.39527884 0.62051421 0.44062606
0.26360523 0.70059904 0.55698106
0.38129031 0.58201711 0.64121952
0.11407000 0.61742844 0.49637469
0.08759760 0.43956420 0.58906249
0.11388849 0.44424676 0.39035243
0.36070634 0.33047687 0.43317626
0.22252879 0.27105020 0.52040618
0.34805991 0.33338456 0.63457728
0.37210448 0.64229452 0.36819896
0.76388084 0.55348639 0.34810488
0.77989379 0.35099346 0.35673058
0.92640769 0.55177704 0.46578099
0.93944924 0.45364656 0.64194078
0.87282735 0.63682366 0.63688822
0.63064099 0.48299903 0.67626475
0.77062705 0.42834426 0.76032394
0.68980166 0.29761548 0.64304892
0.60107039 0.35402391 0.38212848
0.57883640 0.48491799 0.42431722
position of ions in cartesian coordinates (Angst):
3.80313045 5.83541652 6.27837612
11.67423165 5.61754776 6.56880384
9.39248475 5.10691560 4.97370000
4.83630150 7.21475664 6.51873948
2.07774450 5.96307120 5.98817628
4.47685905 4.21507584 6.33786456
11.08692855 5.40931500 4.93548672
13.22080380 6.35028900 6.90000192
10.70954415 5.00878788 7.89785352
5.92918260 7.44617052 5.28751272
3.95407845 8.40718848 6.68377272
5.71935465 6.98420532 7.69463424
1.71105000 7.40914128 5.95649628
1.31396400 5.27477040 7.06874988
1.70832735 5.33096112 4.68422916
5.41059510 3.96572244 5.19811512
3.33793185 3.25260240 6.24487416
5.22089865 4.00061472 7.61492736
5.58156720 7.70753424 4.41838752
11.45821260 6.64183668 4.17725856
11.69840685 4.21192152 4.28076696
13.89611535 6.62132448 5.58937188
14.09173860 5.44375872 7.70328936
13.09241025 7.64188392 7.64265864
9.45961485 5.79598836 8.11517700
11.55940575 5.14013112 9.12388728
10.34702490 3.57138576 7.71658704
9.01605585 4.24828692 4.58554176
8.68254600 5.81901588 5.09180664
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2427
Maximum index for augmentation-charges 4329 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4131582E+03 (-0.1581943E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3200.38949309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56585406
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00273740
eigenvalues EBANDS = -333.88052385
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 413.15815973 eV
energy without entropy = 413.16089713 energy(sigma->0) = 413.15907220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.4231913E+03 (-0.4057634E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3200.38949309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56585406
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01128153
eigenvalues EBANDS = -757.08586788
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.03316536 eV
energy without entropy = -10.04444689 energy(sigma->0) = -10.03692587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1300241E+03 (-0.1293111E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3200.38949309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56585406
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01268733
eigenvalues EBANDS = -887.11141605
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.05730774 eV
energy without entropy = -140.06999507 energy(sigma->0) = -140.06153685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8897903E+01 (-0.8876762E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3200.38949309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56585406
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01777841
eigenvalues EBANDS = -896.01440997
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.95521057 eV
energy without entropy = -148.97298898 energy(sigma->0) = -148.96113671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2429129E+00 (-0.2427911E+00)
number of electron 64.0000013 magnetization
augmentation part 1.0325046 magnetization
Broyden mixing:
rms(total) = 0.24811E+01 rms(broyden)= 0.24799E+01
rms(prec ) = 0.27957E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3200.38949309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56585406
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01808940
eigenvalues EBANDS = -896.25763385
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.19812346 eV
energy without entropy = -149.21621286 energy(sigma->0) = -149.20415326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1247178E+02 (-0.3753941E+01)
number of electron 64.0000013 magnetization
augmentation part 0.5879439 magnetization
Broyden mixing:
rms(total) = 0.13126E+01 rms(broyden)= 0.13124E+01
rms(prec ) = 0.14048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
1.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3314.44204908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.42101699
PAW double counting = 3167.25863328 -3068.56253831
entropy T*S EENTRO = 0.02404782
eigenvalues EBANDS = -776.27112865
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.72634805 eV
energy without entropy = -136.75039587 energy(sigma->0) = -136.73436399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1430294E+01 (-0.5004532E+00)
number of electron 64.0000013 magnetization
augmentation part 0.4607015 magnetization
Broyden mixing:
rms(total) = 0.60329E+00 rms(broyden)= 0.60307E+00
rms(prec ) = 0.66561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
1.3227 1.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3359.02483471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.18185120
PAW double counting = 5319.97889782 -5221.76751696
entropy T*S EENTRO = 0.02312641
eigenvalues EBANDS = -733.53324722
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.29605356 eV
energy without entropy = -135.31917997 energy(sigma->0) = -135.30376236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.6291088E+00 (-0.9119250E-01)
number of electron 64.0000013 magnetization
augmentation part 0.4923505 magnetization
Broyden mixing:
rms(total) = 0.21156E+00 rms(broyden)= 0.21154E+00
rms(prec ) = 0.25206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
2.2329 1.1184 1.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3379.07173522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.98797348
PAW double counting = 6192.99277433 -6094.97217857
entropy T*S EENTRO = 0.01983945
eigenvalues EBANDS = -714.46928816
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.66694480 eV
energy without entropy = -134.68678424 energy(sigma->0) = -134.67355794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1591146E+00 (-0.3011437E-01)
number of electron 64.0000013 magnetization
augmentation part 0.4983831 magnetization
Broyden mixing:
rms(total) = 0.59222E-01 rms(broyden)= 0.59173E-01
rms(prec ) = 0.94146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
2.2101 1.1610 1.1610 0.9954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3401.04495392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.52273643
PAW double counting = 6661.93320543 -6564.05193881
entropy T*S EENTRO = 0.01775542
eigenvalues EBANDS = -693.73030461
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50783016 eV
energy without entropy = -134.52558558 energy(sigma->0) = -134.51374863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) : 0.1941627E-01 (-0.5094314E-02)
number of electron 64.0000013 magnetization
augmentation part 0.4921780 magnetization
Broyden mixing:
rms(total) = 0.39290E-01 rms(broyden)= 0.39274E-01
rms(prec ) = 0.66477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
2.0662 2.0662 0.9611 1.1778 1.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3408.41164136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.80623910
PAW double counting = 6657.55506738 -6559.66536985
entropy T*S EENTRO = 0.01629984
eigenvalues EBANDS = -686.63467890
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48841389 eV
energy without entropy = -134.50471373 energy(sigma->0) = -134.49384717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8210060E-02 (-0.9536620E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4914991 magnetization
Broyden mixing:
rms(total) = 0.17618E-01 rms(broyden)= 0.17615E-01
rms(prec ) = 0.41531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
2.4453 2.4453 1.0256 1.0256 1.1315 1.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3413.93760470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.95618011
PAW double counting = 6619.10300816 -6521.17942269
entropy T*S EENTRO = 0.01682912
eigenvalues EBANDS = -681.28486373
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48020383 eV
energy without entropy = -134.49703295 energy(sigma->0) = -134.48581353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3650021E-02 (-0.6865436E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4915865 magnetization
Broyden mixing:
rms(total) = 0.12397E-01 rms(broyden)= 0.12395E-01
rms(prec ) = 0.27506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
2.9948 2.5131 0.9221 1.1798 1.1798 1.1967 1.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3419.82932985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14421146
PAW double counting = 6608.05065509 -6510.11269724
entropy T*S EENTRO = 0.01704358
eigenvalues EBANDS = -675.59210675
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47655381 eV
energy without entropy = -134.49359738 energy(sigma->0) = -134.48223500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.3457492E-02 (-0.3075267E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4916971 magnetization
Broyden mixing:
rms(total) = 0.84914E-02 rms(broyden)= 0.84900E-02
rms(prec ) = 0.17094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7944
4.2255 2.3843 2.3843 1.1272 1.1272 0.9557 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3423.50952386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19579557
PAW double counting = 6584.67137014 -6486.72019127
entropy T*S EENTRO = 0.01641720
eigenvalues EBANDS = -671.97954898
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48001130 eV
energy without entropy = -134.49642849 energy(sigma->0) = -134.48548370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7331236E-02 (-0.2672834E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4921543 magnetization
Broyden mixing:
rms(total) = 0.52495E-02 rms(broyden)= 0.52479E-02
rms(prec ) = 0.86031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8476
4.8926 2.6801 2.2714 1.1535 1.1535 1.2577 1.2577 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3426.69767933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24129582
PAW double counting = 6586.63569824 -6488.68294256
entropy T*S EENTRO = 0.01619452
eigenvalues EBANDS = -668.84557913
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48734253 eV
energy without entropy = -134.50353705 energy(sigma->0) = -134.49274071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6272879E-02 (-0.1121177E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4929242 magnetization
Broyden mixing:
rms(total) = 0.46331E-02 rms(broyden)= 0.46318E-02
rms(prec ) = 0.64445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
5.7440 2.7012 2.2808 1.9024 1.1247 1.1247 1.0549 1.0549 0.9262 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3427.16437977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22369270
PAW double counting = 6585.90820193 -6487.95681930
entropy T*S EENTRO = 0.01679068
eigenvalues EBANDS = -668.36677156
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49361541 eV
energy without entropy = -134.51040610 energy(sigma->0) = -134.49921231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3450833E-02 (-0.3774992E-04)
number of electron 64.0000013 magnetization
augmentation part 0.4924828 magnetization
Broyden mixing:
rms(total) = 0.32256E-02 rms(broyden)= 0.32248E-02
rms(prec ) = 0.44759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9490
6.5246 3.0062 2.2103 2.2103 1.2558 1.2558 1.0953 1.0953 0.9793 0.9028
0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3427.46252655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22171327
PAW double counting = 6592.35251306 -6494.40277473
entropy T*S EENTRO = 0.01675522
eigenvalues EBANDS = -668.06841642
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49706625 eV
energy without entropy = -134.51382146 energy(sigma->0) = -134.50265132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1741002E-02 (-0.2875973E-04)
number of electron 64.0000013 magnetization
augmentation part 0.4922661 magnetization
Broyden mixing:
rms(total) = 0.13289E-02 rms(broyden)= 0.13276E-02
rms(prec ) = 0.23140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9939
7.0762 3.4805 2.3387 2.3387 1.2441 1.2441 1.0928 1.0928 1.2251 0.9846
0.9047 0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3427.48803375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21593751
PAW double counting = 6594.39202925 -6496.44199542
entropy T*S EENTRO = 0.01648586
eigenvalues EBANDS = -668.03890059
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49880725 eV
energy without entropy = -134.51529311 energy(sigma->0) = -134.50430253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1341231E-02 (-0.1115838E-04)
number of electron 64.0000013 magnetization
augmentation part 0.4921990 magnetization
Broyden mixing:
rms(total) = 0.16000E-02 rms(broyden)= 0.15995E-02
rms(prec ) = 0.20650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9945
7.5915 3.5474 2.3434 2.3434 1.6629 1.0486 1.0486 1.1892 1.1892 1.1772
0.9235 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3427.57783547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21596090
PAW double counting = 6594.63620850 -6496.68669102
entropy T*S EENTRO = 0.01656164
eigenvalues EBANDS = -667.95002294
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50014848 eV
energy without entropy = -134.51671012 energy(sigma->0) = -134.50566903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5884661E-03 (-0.2339013E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4921632 magnetization
Broyden mixing:
rms(total) = 0.92200E-03 rms(broyden)= 0.92194E-03
rms(prec ) = 0.12863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1258
8.2990 4.4202 2.6200 2.6200 2.0552 1.3629 1.0936 1.0936 1.1895 1.1895
0.9981 0.9215 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3427.59253083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21555795
PAW double counting = 6593.35092818 -6495.40116359
entropy T*S EENTRO = 0.01657398
eigenvalues EBANDS = -667.93577254
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50073694 eV
energy without entropy = -134.51731092 energy(sigma->0) = -134.50626160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.5159219E-03 (-0.6783212E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4923414 magnetization
Broyden mixing:
rms(total) = 0.67084E-03 rms(broyden)= 0.67038E-03
rms(prec ) = 0.80788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0777
8.3901 4.6954 2.7385 2.4371 1.6755 1.6755 1.3460 1.1095 1.1095 1.1554
1.1554 0.9592 0.9592 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3427.56231439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21341723
PAW double counting = 6592.05197575 -6494.10189419
entropy T*S EENTRO = 0.01664688
eigenvalues EBANDS = -667.96475405
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50125287 eV
energy without entropy = -134.51789974 energy(sigma->0) = -134.50680182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.6879721E-04 (-0.7215774E-06)
number of electron 64.0000013 magnetization
augmentation part 0.4923042 magnetization
Broyden mixing:
rms(total) = 0.30081E-03 rms(broyden)= 0.30062E-03
rms(prec ) = 0.39419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1930
8.6462 5.5231 3.3287 2.6283 2.1410 2.1410 1.4401 1.1151 1.1151 1.1917
1.1917 0.9589 0.9589 0.9194 0.9194 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3427.58169577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21436891
PAW double counting = 6592.78495339 -6494.83502414
entropy T*S EENTRO = 0.01662165
eigenvalues EBANDS = -667.94621562
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50132166 eV
energy without entropy = -134.51794331 energy(sigma->0) = -134.50686221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8341713E-04 (-0.1377375E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4922013 magnetization
Broyden mixing:
rms(total) = 0.36075E-03 rms(broyden)= 0.36050E-03
rms(prec ) = 0.42157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1531
8.7742 5.9195 3.2568 2.6364 2.2769 1.8824 1.1497 1.1497 1.3105 1.3105
1.0982 1.0982 1.0095 0.9651 0.9651 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3427.59214523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21470986
PAW double counting = 6592.71265705 -6494.76263005
entropy T*S EENTRO = 0.01658416
eigenvalues EBANDS = -667.93625078
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50140508 eV
energy without entropy = -134.51798924 energy(sigma->0) = -134.50693313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5413657E-05 (-0.1983729E-06)
number of electron 64.0000013 magnetization
augmentation part 0.4922013 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.19967847
-Hartree energ DENC = -3427.58016805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21412605
PAW double counting = 6592.58224022 -6494.63218059
entropy T*S EENTRO = 0.01659410
eigenvalues EBANDS = -667.94769212
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50141049 eV
energy without entropy = -134.51800459 energy(sigma->0) = -134.50694186
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3344 2 -71.9504 3 -72.2048 4 -93.2339 5 -92.9026
6 -93.0034 7 -92.7702 8 -92.6937 9 -92.6280 10 -80.0882
11 -40.1057 12 -40.0423 13 -40.1512 14 -40.0054 15 -40.0114
16 -40.1172 17 -40.2603 18 -40.1484 19 -44.4172 20 -39.6926
21 -39.7091 22 -39.9779 23 -39.8401 24 -39.8230 25 -39.7301
26 -39.8029 27 -39.7808 28 -42.9147 29 -42.8657
E-fermi : -5.0862 XC(G=0): -1.8690 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4558 2.00000
2 -20.3837 2.00000
3 -20.0943 2.00000
4 -19.6193 2.00000
5 -13.4907 2.00000
6 -12.9878 2.00000
7 -12.7782 2.00000
8 -12.7021 2.00000
9 -12.1365 2.00000
10 -11.4197 2.00000
11 -11.2293 2.00000
12 -10.7063 2.00000
13 -9.3889 2.00000
14 -9.2820 2.00000
15 -9.0497 2.00000
16 -8.8909 2.00000
17 -8.6750 2.00000
18 -8.4470 2.00000
19 -8.1454 2.00000
20 -8.0426 2.00000
21 -7.7881 2.00000
22 -7.6430 2.00000
23 -7.4128 2.00000
24 -7.3072 2.00000
25 -7.2744 2.00000
26 -7.2038 2.00000
27 -7.1194 2.00000
28 -6.9809 2.00000
29 -6.8197 2.00000
30 -5.7727 2.00001
31 -5.4804 2.01755
32 -5.2473 1.98282
33 -0.5707 -0.00000
34 -0.2954 -0.00000
35 -0.0450 -0.00000
36 0.0435 -0.00000
37 0.1417 -0.00000
38 0.4402 0.00000
39 0.5097 0.00000
40 0.6659 0.00000
41 0.7096 0.00000
42 0.7968 0.00000
43 0.8696 0.00000
44 0.9431 0.00000
45 1.0532 0.00000
46 1.1540 0.00000
47 1.2013 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4557 2.00000
2 -20.3836 2.00000
3 -20.0943 2.00000
4 -19.6192 2.00000
5 -13.4906 2.00000
6 -12.9878 2.00000
7 -12.7782 2.00000
8 -12.7021 2.00000
9 -12.1364 2.00000
10 -11.4195 2.00000
11 -11.2291 2.00000
12 -10.7061 2.00000
13 -9.3887 2.00000
14 -9.2819 2.00000
15 -9.0497 2.00000
16 -8.8908 2.00000
17 -8.6749 2.00000
18 -8.4469 2.00000
19 -8.1453 2.00000
20 -8.0426 2.00000
21 -7.7882 2.00000
22 -7.6430 2.00000
23 -7.4126 2.00000
24 -7.3071 2.00000
25 -7.2744 2.00000
26 -7.2036 2.00000
27 -7.1192 2.00000
28 -6.9807 2.00000
29 -6.8197 2.00000
30 -5.7725 2.00001
31 -5.4801 2.01764
32 -5.2471 1.98240
33 -0.5752 -0.00000
34 -0.2152 -0.00000
35 -0.0398 -0.00000
36 0.0797 -0.00000
37 0.1276 -0.00000
38 0.4507 0.00000
39 0.4904 0.00000
40 0.6668 0.00000
41 0.7432 0.00000
42 0.7972 0.00000
43 0.8944 0.00000
44 0.9296 0.00000
45 0.9785 0.00000
46 1.0236 0.00000
47 1.1196 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4558 2.00000
2 -20.3836 2.00000
3 -20.0943 2.00000
4 -19.6192 2.00000
5 -13.4905 2.00000
6 -12.9878 2.00000
7 -12.7782 2.00000
8 -12.7021 2.00000
9 -12.1364 2.00000
10 -11.4196 2.00000
11 -11.2291 2.00000
12 -10.7062 2.00000
13 -9.3887 2.00000
14 -9.2820 2.00000
15 -9.0497 2.00000
16 -8.8908 2.00000
17 -8.6749 2.00000
18 -8.4469 2.00000
19 -8.1453 2.00000
20 -8.0425 2.00000
21 -7.7880 2.00000
22 -7.6430 2.00000
23 -7.4127 2.00000
24 -7.3072 2.00000
25 -7.2744 2.00000
26 -7.2038 2.00000
27 -7.1193 2.00000
28 -6.9809 2.00000
29 -6.8196 2.00000
30 -5.7723 2.00001
31 -5.4798 2.01771
32 -5.2471 1.98226
33 -0.5776 -0.00000
34 -0.2769 -0.00000
35 0.0011 -0.00000
36 0.0937 -0.00000
37 0.1647 -0.00000
38 0.3727 0.00000
39 0.5396 0.00000
40 0.5991 0.00000
41 0.7057 0.00000
42 0.7422 0.00000
43 0.8829 0.00000
44 0.9815 0.00000
45 1.0256 0.00000
46 1.1590 0.00000
47 1.1787 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4557 2.00000
2 -20.3836 2.00000
3 -20.0943 2.00000
4 -19.6192 2.00000
5 -13.4905 2.00000
6 -12.9877 2.00000
7 -12.7781 2.00000
8 -12.7021 2.00000
9 -12.1364 2.00000
10 -11.4194 2.00000
11 -11.2290 2.00000
12 -10.7060 2.00000
13 -9.3886 2.00000
14 -9.2818 2.00000
15 -9.0496 2.00000
16 -8.8907 2.00000
17 -8.6748 2.00000
18 -8.4469 2.00000
19 -8.1451 2.00000
20 -8.0425 2.00000
21 -7.7882 2.00000
22 -7.6430 2.00000
23 -7.4125 2.00000
24 -7.3071 2.00000
25 -7.2744 2.00000
26 -7.2038 2.00000
27 -7.1193 2.00000
28 -6.9808 2.00000
29 -6.8196 2.00000
30 -5.7723 2.00001
31 -5.4797 2.01774
32 -5.2469 1.98182
33 -0.5813 -0.00000
34 -0.2094 -0.00000
35 -0.0027 -0.00000
36 0.1077 -0.00000
37 0.2168 -0.00000
38 0.4212 0.00000
39 0.5019 0.00000
40 0.6109 0.00000
41 0.6839 0.00000
42 0.8345 0.00000
43 0.8549 0.00000
44 0.9446 0.00000
45 1.0134 0.00000
46 1.0213 0.00000
47 1.0793 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
13.788 16.554 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.008 -0.004 -9.780 -0.013
-0.000 -0.000 -0.001 -0.008 -7.138 -0.001 -0.013 -9.857
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
0.000 0.000 -0.004 -9.780 -0.013 -0.006 -12.835 -0.021
-0.000 -0.000 -0.001 -0.013 -9.857 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.515 -3.439 -0.022 -0.002 0.014 0.005 -0.001 -0.005
-3.439 1.651 0.030 0.005 -0.009 -0.004 0.001 0.004
-0.022 0.030 2.360 0.013 0.022 -0.432 -0.008 -0.006
-0.002 0.005 0.013 2.058 0.054 -0.008 -0.243 -0.033
0.014 -0.009 0.022 0.054 2.353 -0.006 -0.033 -0.430
0.005 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.005 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2159.49806 -228.84708 -243.45315 222.27458 -66.52857 8.75735
Hartree 2501.97318 480.81074 444.79244 126.91712 -51.14511 1.91461
E(xc) -230.16907 -230.89816 -230.81914 0.20483 -0.02029 0.11319
Local -5301.43742 -906.07196 -855.00785 -345.76814 118.25520 -5.66832
n-local 108.56959 106.74350 104.50231 1.27826 0.60889 0.28465
augment -20.32686 -20.09423 -20.91685 0.08075 0.22139 -0.26595
Kinetic 773.40562 789.63325 792.19009 -4.95022 -1.38199 -5.25645
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0176188 -3.2546309 -3.2428651 0.0371802 0.0095162 -0.1209151
in kB -2.2383150 -2.4141184 -2.4053912 0.0275783 0.0070587 -0.0896886
external PRESSURE = -2.3526082 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.368E+02 0.215E+02 -.172E+02 -.368E+02 -.201E+02 0.175E+02 0.258E-01 -.142E+01 -.335E+00 0.159E-03 0.296E-03 -.760E-04
-.338E+02 -.825E+01 -.269E+02 0.330E+02 0.876E+01 0.258E+02 0.816E+00 -.501E+00 0.116E+01 0.415E-04 0.524E-03 -.257E-03
0.578E+02 0.354E+02 0.599E+02 -.508E+02 -.358E+02 -.533E+02 -.669E+01 0.320E+00 -.663E+01 -.440E-03 -.925E-04 0.149E-03
0.118E+02 -.923E+02 -.993E+02 -.123E+02 0.934E+02 0.101E+03 0.466E+00 -.119E+01 -.210E+01 -.614E-03 -.430E-03 0.347E-04
0.992E+02 -.601E+01 0.227E+02 -.102E+03 0.631E+01 -.229E+02 0.245E+01 -.298E+00 0.158E+00 0.609E-03 0.135E-03 0.831E-05
-.255E+02 0.135E+03 -.128E+02 0.261E+02 -.137E+03 0.129E+02 -.561E+00 0.201E+01 -.130E+00 -.841E-04 0.414E-03 0.951E-05
-.538E+02 0.176E+01 0.120E+03 0.538E+02 -.204E+01 -.122E+03 -.140E+00 0.256E+00 0.212E+01 0.367E-03 0.223E-03 0.698E-03
-.866E+02 -.597E+02 -.354E+02 0.885E+02 0.602E+02 0.358E+02 -.192E+01 -.471E+00 -.351E+00 -.666E-03 -.207E-03 -.155E-03
0.434E+02 0.480E+02 -.123E+03 -.440E+02 -.487E+02 0.125E+03 0.617E+00 0.670E+00 -.238E+01 0.223E-03 0.241E-03 -.500E-03
-.111E+03 -.940E+02 0.789E+02 0.146E+03 0.879E+02 -.661E+02 -.351E+02 0.616E+01 -.129E+02 -.302E-03 0.193E-03 -.142E-02
0.197E+02 -.459E+02 -.137E+02 -.215E+02 0.484E+02 0.141E+02 0.183E+01 -.250E+01 -.360E+00 -.589E-04 -.266E-04 0.877E-05
-.204E+02 -.704E+01 -.457E+02 0.222E+02 0.657E+01 0.482E+02 -.188E+01 0.472E+00 -.251E+01 -.268E-04 -.147E-04 0.420E-04
0.182E+02 -.382E+02 0.436E+01 -.189E+02 0.411E+02 -.443E+01 0.789E+00 -.299E+01 0.661E-01 0.653E-04 0.909E-05 -.135E-04
0.185E+02 0.178E+02 -.266E+02 -.201E+02 -.193E+02 0.289E+02 0.161E+01 0.143E+01 -.224E+01 0.589E-04 0.670E-05 0.260E-04
0.162E+02 0.153E+02 0.382E+02 -.170E+02 -.166E+02 -.409E+02 0.780E+00 0.129E+01 0.266E+01 0.401E-04 0.229E-04 -.305E-05
-.174E+02 0.262E+02 0.283E+02 0.194E+02 -.268E+02 -.306E+02 -.191E+01 0.511E+00 0.234E+01 0.108E-04 0.195E-05 -.130E-05
0.207E+02 0.409E+02 0.689E+00 -.230E+02 -.429E+02 -.865E+00 0.232E+01 0.202E+01 0.186E+00 0.256E-04 0.165E-04 0.793E-05
-.155E+02 0.228E+02 -.359E+02 0.170E+02 -.232E+02 0.385E+02 -.153E+01 0.449E+00 -.264E+01 0.103E-04 -.179E-04 0.147E-04
0.233E+02 -.376E+02 0.958E+02 -.259E+02 0.399E+02 -.103E+03 0.270E+01 -.222E+01 0.746E+01 -.925E-04 0.511E-04 -.192E-03
-.111E+02 -.339E+02 0.357E+02 0.119E+02 0.364E+02 -.373E+02 -.755E+00 -.253E+01 0.158E+01 0.197E-04 0.631E-04 0.249E-04
-.204E+02 0.355E+02 0.312E+02 0.216E+02 -.379E+02 -.326E+02 -.127E+01 0.244E+01 0.135E+01 0.368E-04 -.235E-04 0.538E-06
-.189E+02 -.157E+02 0.286E+02 0.203E+02 0.163E+02 -.312E+02 -.136E+01 -.576E+00 0.263E+01 -.279E-04 0.116E-04 -.253E-04
-.223E+02 0.178E+02 -.269E+02 0.241E+02 -.197E+02 0.286E+02 -.181E+01 0.187E+01 -.165E+01 -.171E-04 -.964E-05 0.162E-04
-.449E+01 -.400E+02 -.228E+02 0.422E+01 0.427E+02 0.243E+02 0.256E+00 -.263E+01 -.151E+01 -.240E-04 0.335E-06 0.228E-04
0.276E+02 -.156E+02 -.259E+02 -.302E+02 0.172E+02 0.264E+02 0.257E+01 -.161E+01 -.442E+00 -.582E-04 0.485E-04 -.342E-05
-.125E+02 0.372E+01 -.446E+02 0.142E+02 -.347E+01 0.471E+02 -.169E+01 -.239E+00 -.250E+01 0.171E-04 0.259E-05 0.568E-04
0.900E+01 0.442E+02 -.135E+02 -.975E+01 -.471E+02 0.132E+02 0.754E+00 0.294E+01 0.370E+00 -.519E-04 -.131E-04 0.935E-05
0.320E+02 0.711E+02 0.385E+02 -.347E+02 -.773E+02 -.413E+02 0.269E+01 0.618E+01 0.274E+01 -.130E-03 -.174E-03 -.663E-04
0.508E+02 -.476E+02 0.238E+01 -.561E+02 0.529E+02 -.146E+01 0.517E+01 -.517E+01 -.901E+00 -.160E-03 0.126E-03 0.394E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.465E+01 0.148E+02 0.284E-13 0.142E-12 0.764E-13 -.308E+02 0.467E+01 -.148E+02 -.107E-02 0.138E-02 -.154E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80313 5.83542 6.27838 0.028323 0.024800 -0.000852
11.67423 5.61755 6.56880 -0.015516 0.007028 0.036451
9.39248 5.10692 4.97370 0.251420 -0.117311 -0.023302
4.83630 7.21476 6.51874 -0.019822 -0.016379 0.044797
2.07774 5.96307 5.98818 0.024228 0.009265 -0.020598
4.47686 4.21508 6.33786 0.005087 -0.001254 0.004389
11.08693 5.40931 4.93549 -0.114444 -0.026729 -0.012620
13.22080 6.35029 6.90000 -0.028049 0.013687 -0.011161
10.70954 5.00879 7.89785 -0.019856 0.003338 -0.010806
5.92918 7.44617 5.28751 0.040885 0.009235 -0.088282
3.95408 8.40719 6.68377 0.009470 -0.017664 0.006884
5.71935 6.98421 7.69463 -0.008938 -0.000906 -0.013043
1.71105 7.40914 5.95650 0.010946 -0.002856 -0.003693
1.31396 5.27477 7.06875 0.050885 -0.002601 -0.014211
1.70833 5.33096 4.68423 0.003397 0.004008 0.001811
5.41060 3.96572 5.19812 0.002711 -0.008699 0.001491
3.33793 3.25260 6.24487 0.007584 -0.000185 0.009211
5.22090 4.00061 7.61493 -0.000274 -0.000525 -0.008910
5.58157 7.70753 4.41839 0.026191 -0.020346 0.041336
11.45821 6.64184 4.17726 0.003183 0.009808 -0.010014
11.69841 4.21192 4.28077 -0.020272 0.004434 0.000753
13.89612 6.62132 5.58937 -0.010729 -0.015277 0.031282
14.09174 5.44376 7.70329 -0.062033 -0.008747 0.024544
13.09241 7.64188 7.64266 -0.008311 0.009612 -0.002902
9.45961 5.79599 8.11518 -0.000588 -0.002357 -0.003597
11.55941 5.14013 9.12389 0.002111 0.002162 -0.002069
10.34702 3.57139 7.71659 0.005275 -0.000030 0.002214
9.01606 4.24829 4.58554 -0.034478 0.010027 -0.004530
8.68255 5.81902 5.09181 -0.128385 0.134463 0.025425
-----------------------------------------------------------------------------------
total drift: 0.004896 0.021021 0.014843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5014104933 eV
energy without entropy= -134.5180045942 energy(sigma->0) = -134.50694186
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.195 0.006 3.170
2 0.969 2.199 0.006 3.174
3 0.956 2.251 0.013 3.220
4 0.680 0.970 0.263 1.914
5 0.694 0.988 0.168 1.850
6 0.692 0.993 0.165 1.850
7 0.678 0.981 0.239 1.899
8 0.691 0.992 0.170 1.853
9 0.691 0.986 0.168 1.845
10 1.246 2.940 0.011 4.197
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.152 0.001 0.000 0.152
21 0.151 0.001 0.000 0.152
22 0.150 0.001 0.000 0.150
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 11.15 15.52 1.21 27.88
total amount of memory used by VASP MPI-rank0 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 21.690
User time (sec): 20.412
System time (sec): 1.278
Elapsed time (sec): 21.801
Maximum memory used (kb): 1196244.
Average memory used (kb): N/A
Minor page faults: 156571
Major page faults: 0
Voluntary context switches: 333