./iterations/neb0_image02_iter9_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 21:54:02
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 0.262 0.480 0.523- 4 1.74 5 1.75 6 1.76
2 0.770 0.474 0.548- 8 1.74 7 1.75 9 1.75
3 0.618 0.432 0.415- 28 1.01 29 1.02 7 1.72
4 0.331 0.595 0.542- 12 1.49 11 1.49 10 1.66 1 1.74
5 0.147 0.490 0.498- 14 1.49 13 1.49 15 1.50 1 1.75
6 0.307 0.345 0.527- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.731 0.457 0.412- 20 1.49 21 1.50 3 1.72 2 1.75
8 0.873 0.535 0.576- 23 1.49 24 1.49 22 1.50 2 1.74
9 0.706 0.424 0.659- 27 1.49 25 1.49 26 1.50 2 1.75
10 0.404 0.614 0.440- 19 0.97 4 1.66
11 0.273 0.694 0.556- 4 1.49
12 0.390 0.575 0.640- 4 1.49
13 0.123 0.611 0.496- 5 1.49
14 0.096 0.433 0.588- 5 1.49
15 0.123 0.438 0.390- 5 1.50
16 0.370 0.324 0.432- 6 1.49
17 0.231 0.264 0.520- 6 1.49
18 0.357 0.327 0.634- 6 1.49
19 0.381 0.636 0.368- 10 0.97
20 0.756 0.560 0.349- 7 1.49
21 0.772 0.357 0.357- 7 1.50
22 0.918 0.558 0.466- 8 1.50
23 0.931 0.460 0.642- 8 1.49
24 0.865 0.643 0.638- 8 1.49
25 0.622 0.489 0.677- 9 1.49
26 0.762 0.435 0.761- 9 1.50
27 0.681 0.304 0.644- 9 1.49
28 0.593 0.360 0.383- 3 1.01
29 0.570 0.491 0.425- 3 1.02
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)
0.262363060 0.479622980 0.522553560
0.770070450 0.474233450 0.548186020
0.618122860 0.431610980 0.415189320
0.331311360 0.594625280 0.542343570
0.147336480 0.490226760 0.498340930
0.307338560 0.344643140 0.527368770
0.730743020 0.456995620 0.412085830
0.873248550 0.535405410 0.575635520
0.705623130 0.423561630 0.658880260
0.404202110 0.613977720 0.439782680
0.272509380 0.694022370 0.556198030
0.390212310 0.575388510 0.640406760
0.122958840 0.610734940 0.495599720
0.096218090 0.432997040 0.588304990
0.122820630 0.437592910 0.389627400
0.369630130 0.323885780 0.432408190
0.231459040 0.264400910 0.519552520
0.356965020 0.326740240 0.633753890
0.381010810 0.635642590 0.367585670
0.755541310 0.559643040 0.348865560
0.771604010 0.357220640 0.357495590
0.918064060 0.558077860 0.466407660
0.931485400 0.459922620 0.642434280
0.864512480 0.642880900 0.637654530
0.622336250 0.489181170 0.677020170
0.762246770 0.434507150 0.761032980
0.681423150 0.303858060 0.643777660
0.592793970 0.360175800 0.382910360
0.570282700 0.491192860 0.425018160
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)
0.26236306 0.47962298 0.52255356
0.77007045 0.47423345 0.54818602
0.61812286 0.43161098 0.41518932
0.33131136 0.59462528 0.54234357
0.14733648 0.49022676 0.49834093
0.30733856 0.34464314 0.52736877
0.73074302 0.45699562 0.41208583
0.87324855 0.53540541 0.57563552
0.70562313 0.42356163 0.65888026
0.40420211 0.61397772 0.43978268
0.27250938 0.69402237 0.55619803
0.39021231 0.57538851 0.64040676
0.12295884 0.61073494 0.49559972
0.09621809 0.43299704 0.58830499
0.12282063 0.43759291 0.38962740
0.36963013 0.32388578 0.43240819
0.23145904 0.26440091 0.51955252
0.35696502 0.32674024 0.63375389
0.38101081 0.63564259 0.36758567
0.75554131 0.55964304 0.34886556
0.77160401 0.35722064 0.35749559
0.91806406 0.55807786 0.46640766
0.93148540 0.45992262 0.64243428
0.86451248 0.64288090 0.63765453
0.62233625 0.48918117 0.67702017
0.76224677 0.43450715 0.76103298
0.68142315 0.30385806 0.64377766
0.59279397 0.36017580 0.38291036
0.57028270 0.49119286 0.42501816
position of ions in cartesian coordinates (Angst):
3.93544590 5.75547576 6.27064272
11.55105675 5.69080140 6.57823224
9.27184290 5.17933176 4.98227184
4.96967040 7.13550336 6.50812284
2.21004720 5.88272112 5.98009116
4.61007840 4.13571768 6.32842524
10.96114530 5.48394744 4.94502996
13.09872825 6.42486492 6.90762624
10.58434695 5.08273956 7.90656312
6.06303165 7.36773264 5.27739216
4.08764070 8.32826844 6.67437636
5.85318465 6.90466212 7.68488112
1.84438260 7.32881928 5.94719664
1.44327135 5.19596448 7.05965988
1.84230945 5.25111492 4.67552880
5.54445195 3.88662936 5.18889828
3.47188560 3.17281092 6.23463024
5.35447530 3.92088288 7.60504668
5.71516215 7.62771108 4.41102804
11.33311965 6.71571648 4.18638672
11.57406015 4.28664768 4.28994708
13.77096090 6.69693432 5.59689192
13.97228100 5.51907144 7.70921136
12.96768720 7.71457080 7.65185436
9.33504375 5.87017404 8.12424204
11.43370155 5.21408580 9.13239576
10.22134725 3.64629672 7.72533192
8.89190955 4.32210960 4.59492432
8.55424050 5.89431432 5.10021792
--------------------------------------------------------------------------------------------------------
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 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. 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 2429
Maximum index for augmentation-charges 4333 (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) : 0.4040355E+03 (-0.1592030E+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 = 1710.94802039
-Hartree energ DENC = -3224.34359113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.51208583
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00522158
eigenvalues EBANDS = -342.74122286
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.03545219 eV
energy without entropy = 404.04067377 energy(sigma->0) = 404.03719272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.4170157E+03 (-0.3984810E+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 = 1710.94802039
-Hartree energ DENC = -3224.34359113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.51208583
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00607315
eigenvalues EBANDS = -759.76825278
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.98028299 eV
energy without entropy = -12.98635614 energy(sigma->0) = -12.98230737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.1264544E+03 (-0.1257319E+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 = 1710.94802039
-Hartree energ DENC = -3224.34359113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.51208583
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01582892
eigenvalues EBANDS = -886.23237805
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.43465249 eV
energy without entropy = -139.45048141 energy(sigma->0) = -139.43992880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9516347E+01 (-0.9491000E+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 = 1710.94802039
-Hartree energ DENC = -3224.34359113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.51208583
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01911427
eigenvalues EBANDS = -895.75201017
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.95099927 eV
energy without entropy = -148.97011354 energy(sigma->0) = -148.95737069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2760734E+00 (-0.2759459E+00)
number of electron 64.0000036 magnetization
augmentation part 1.0308308 magnetization
Broyden mixing:
rms(total) = 0.24800E+01 rms(broyden)= 0.24789E+01
rms(prec ) = 0.27944E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3224.34359113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.51208583
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01952324
eigenvalues EBANDS = -896.02849258
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22707270 eV
energy without entropy = -149.24659594 energy(sigma->0) = -149.23358045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1245127E+02 (-0.3758321E+01)
number of electron 64.0000037 magnetization
augmentation part 0.5865443 magnetization
Broyden mixing:
rms(total) = 0.13109E+01 rms(broyden)= 0.13107E+01
rms(prec ) = 0.14032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
1.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3338.27045242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.37432582
PAW double counting = 3167.58706298 -3068.89023249
entropy T*S EENTRO = 0.02599116
eigenvalues EBANDS = -776.19650673
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.77579985 eV
energy without entropy = -136.80179101 energy(sigma->0) = -136.78446357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1442082E+01 (-0.4904496E+00)
number of electron 64.0000038 magnetization
augmentation part 0.4617609 magnetization
Broyden mixing:
rms(total) = 0.60161E+00 rms(broyden)= 0.60140E+00
rms(prec ) = 0.66378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
1.3010 1.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3382.67031837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.14085445
PAW double counting = 5315.80602613 -5217.59326766
entropy T*S EENTRO = 0.02388081
eigenvalues EBANDS = -733.63490551
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.33371832 eV
energy without entropy = -135.35759913 energy(sigma->0) = -135.34167859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6266230E+00 (-0.9109958E-01)
number of electron 64.0000037 magnetization
augmentation part 0.4927810 magnetization
Broyden mixing:
rms(total) = 0.21081E+00 rms(broyden)= 0.21079E+00
rms(prec ) = 0.25112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
2.2314 1.1171 1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3402.95049146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.97281370
PAW double counting = 6198.01455875 -6099.99591213
entropy T*S EENTRO = 0.02023002
eigenvalues EBANDS = -714.36230607
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.70709536 eV
energy without entropy = -134.72732538 energy(sigma->0) = -134.71383870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1564768E+00 (-0.2985440E-01)
number of electron 64.0000036 magnetization
augmentation part 0.4987852 magnetization
Broyden mixing:
rms(total) = 0.59619E-01 rms(broyden)= 0.59572E-01
rms(prec ) = 0.94615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
2.2100 1.1580 1.1580 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3424.57531435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.48793770
PAW double counting = 6664.43568295 -6566.55454227
entropy T*S EENTRO = 0.01778280
eigenvalues EBANDS = -693.95617726
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55061860 eV
energy without entropy = -134.56840140 energy(sigma->0) = -134.55654620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1911361E-01 (-0.4934149E-02)
number of electron 64.0000036 magnetization
augmentation part 0.4927681 magnetization
Broyden mixing:
rms(total) = 0.39625E-01 rms(broyden)= 0.39608E-01
rms(prec ) = 0.67349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.0256 2.0256 0.9569 1.1764 1.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3431.65221186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.76188870
PAW double counting = 6659.91161072 -6562.02289337
entropy T*S EENTRO = 0.01646762
eigenvalues EBANDS = -687.14037862
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53150499 eV
energy without entropy = -134.54797261 energy(sigma->0) = -134.53699420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8517176E-02 (-0.9228041E-03)
number of electron 64.0000036 magnetization
augmentation part 0.4920325 magnetization
Broyden mixing:
rms(total) = 0.17549E-01 rms(broyden)= 0.17546E-01
rms(prec ) = 0.42311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
2.4660 2.4660 1.0291 1.0291 1.1316 1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3437.14752168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.91110320
PAW double counting = 6622.02395994 -6524.10190756
entropy T*S EENTRO = 0.01742010
eigenvalues EBANDS = -681.82005364
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52298781 eV
energy without entropy = -134.54040791 energy(sigma->0) = -134.52879451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4401830E-02 (-0.7773895E-03)
number of electron 64.0000036 magnetization
augmentation part 0.4918623 magnetization
Broyden mixing:
rms(total) = 0.12569E-01 rms(broyden)= 0.12566E-01
rms(prec ) = 0.27450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
2.9774 2.5411 0.9247 1.1886 1.1886 1.1914 1.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3443.51529333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.11413155
PAW double counting = 6608.58779975 -6510.64995211
entropy T*S EENTRO = 0.01766235
eigenvalues EBANDS = -675.66694602
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51858598 eV
energy without entropy = -134.53624833 energy(sigma->0) = -134.52447343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.3819011E-02 (-0.3644205E-03)
number of electron 64.0000036 magnetization
augmentation part 0.4918437 magnetization
Broyden mixing:
rms(total) = 0.89830E-02 rms(broyden)= 0.89815E-02
rms(prec ) = 0.17134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7490
4.0048 2.3471 2.3471 1.1234 1.1234 0.9445 1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3447.12489487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15801557
PAW double counting = 6583.23689497 -6485.28563145
entropy T*S EENTRO = 0.01675083
eigenvalues EBANDS = -672.11755187
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52240500 eV
energy without entropy = -134.53915582 energy(sigma->0) = -134.52798861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6685065E-02 (-0.2433410E-03)
number of electron 64.0000036 magnetization
augmentation part 0.4923972 magnetization
Broyden mixing:
rms(total) = 0.56139E-02 rms(broyden)= 0.56120E-02
rms(prec ) = 0.92311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8355
4.9081 2.6683 2.2611 1.1339 1.1339 1.2382 1.2382 0.9689 0.9689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3450.01393557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20165081
PAW double counting = 6586.65331701 -6488.70093293
entropy T*S EENTRO = 0.01666553
eigenvalues EBANDS = -669.27986674
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52909006 eV
energy without entropy = -134.54575559 energy(sigma->0) = -134.53464524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5713755E-02 (-0.1400873E-03)
number of electron 64.0000036 magnetization
augmentation part 0.4929727 magnetization
Broyden mixing:
rms(total) = 0.49917E-02 rms(broyden)= 0.49895E-02
rms(prec ) = 0.69382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8380
5.6350 2.5977 2.3288 1.4582 0.9840 0.9840 1.1396 1.1396 1.0567 1.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3450.70981296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19215186
PAW double counting = 6585.84843244 -6487.89731776
entropy T*S EENTRO = 0.01745309
eigenvalues EBANDS = -668.57972232
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53480382 eV
energy without entropy = -134.55225691 energy(sigma->0) = -134.54062151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3475765E-02 (-0.3613094E-04)
number of electron 64.0000036 magnetization
augmentation part 0.4926217 magnetization
Broyden mixing:
rms(total) = 0.35137E-02 rms(broyden)= 0.35130E-02
rms(prec ) = 0.49043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9490
6.5078 3.0431 2.2257 2.2257 1.2318 1.2318 1.0719 1.0719 0.9963 0.9164
0.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3450.93884605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18811355
PAW double counting = 6592.22126560 -6494.27134557
entropy T*S EENTRO = 0.01728973
eigenvalues EBANDS = -668.34876867
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53827958 eV
energy without entropy = -134.55556931 energy(sigma->0) = -134.54404282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2613678E-02 (-0.4103277E-04)
number of electron 64.0000036 magnetization
augmentation part 0.4924553 magnetization
Broyden mixing:
rms(total) = 0.13170E-02 rms(broyden)= 0.13155E-02
rms(prec ) = 0.23087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
7.1987 3.4806 2.3584 2.3584 1.0740 1.0740 1.2027 1.2027 1.1447 0.9493
0.9756 0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3450.98450071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17844945
PAW double counting = 6594.86427691 -6496.91446136
entropy T*S EENTRO = 0.01702607
eigenvalues EBANDS = -668.29569545
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54089326 eV
energy without entropy = -134.55791933 energy(sigma->0) = -134.54656862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1269232E-02 (-0.1022914E-04)
number of electron 64.0000036 magnetization
augmentation part 0.4923258 magnetization
Broyden mixing:
rms(total) = 0.15862E-02 rms(broyden)= 0.15856E-02
rms(prec ) = 0.20762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0261
7.7117 3.6177 2.3536 2.3536 1.5854 1.0862 1.0862 1.1847 1.1847 1.3131
0.9263 0.9677 0.9677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3451.07421622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17891596
PAW double counting = 6594.76686892 -6496.81753440
entropy T*S EENTRO = 0.01708502
eigenvalues EBANDS = -668.20729360
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54216249 eV
energy without entropy = -134.55924751 energy(sigma->0) = -134.54785750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.7644368E-03 (-0.3786326E-05)
number of electron 64.0000036 magnetization
augmentation part 0.4923074 magnetization
Broyden mixing:
rms(total) = 0.66599E-03 rms(broyden)= 0.66589E-03
rms(prec ) = 0.10106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1409
8.3679 4.5258 2.7720 2.5549 2.1047 1.0824 1.0824 1.1795 1.1795 1.1582
0.9559 0.9559 1.0267 1.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3451.09858787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17867880
PAW double counting = 6592.63852980 -6494.68890474
entropy T*S EENTRO = 0.01709636
eigenvalues EBANDS = -668.18375111
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54292693 eV
energy without entropy = -134.56002329 energy(sigma->0) = -134.54862572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3966750E-03 (-0.5345263E-05)
number of electron 64.0000036 magnetization
augmentation part 0.4924455 magnetization
Broyden mixing:
rms(total) = 0.72433E-03 rms(broyden)= 0.72401E-03
rms(prec ) = 0.85508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0744
8.3679 4.6956 2.7875 2.5194 1.9743 1.0969 1.0969 1.2891 1.2891 1.1250
1.1250 1.0101 0.9300 0.9050 0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3451.07128253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17706423
PAW double counting = 6591.45368650 -6493.50377833
entropy T*S EENTRO = 0.01718335
eigenvalues EBANDS = -668.21020865
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54332360 eV
energy without entropy = -134.56050696 energy(sigma->0) = -134.54905139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.6365749E-04 (-0.6554574E-06)
number of electron 64.0000036 magnetization
augmentation part 0.4924252 magnetization
Broyden mixing:
rms(total) = 0.29085E-03 rms(broyden)= 0.29066E-03
rms(prec ) = 0.38448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1233
8.5345 5.3443 2.9291 2.6022 1.9193 1.9193 1.5048 1.1093 1.1093 1.1916
1.1916 0.9408 0.9408 0.9059 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3451.08105802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17745905
PAW double counting = 6592.16934018 -6494.21943395
entropy T*S EENTRO = 0.01715048
eigenvalues EBANDS = -668.20085684
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54338726 eV
energy without entropy = -134.56053774 energy(sigma->0) = -134.54910409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6543026E-04 (-0.1000934E-05)
number of electron 64.0000036 magnetization
augmentation part 0.4923847 magnetization
Broyden mixing:
rms(total) = 0.36558E-03 rms(broyden)= 0.36539E-03
rms(prec ) = 0.42814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0558
8.5721 5.4339 2.8442 2.4511 2.1395 2.1395 1.0999 1.0999 1.3034 1.1919
1.1919 0.9309 0.9309 0.9514 0.9514 0.8588 0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3451.08496334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17756973
PAW double counting = 6592.37225768 -6494.42228408
entropy T*S EENTRO = 0.01711545
eigenvalues EBANDS = -668.19715997
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54345269 eV
energy without entropy = -134.56056814 energy(sigma->0) = -134.54915784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6667249E-05 (-0.1217532E-06)
number of electron 64.0000036 magnetization
augmentation part 0.4923847 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.94802039
-Hartree energ DENC = -3451.08362688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17749650
PAW double counting = 6592.46235527 -6494.51244482
entropy T*S EENTRO = 0.01711851
eigenvalues EBANDS = -668.19836976
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54345936 eV
energy without entropy = -134.56057787 energy(sigma->0) = -134.54916553
--------------------------------------------------------------------------------------------------------
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 -72.3661 2 -71.9281 3 -72.1733 4 -93.2711 5 -92.9326
6 -93.0250 7 -92.7365 8 -92.6764 9 -92.6098 10 -80.1514
11 -40.1346 12 -40.0595 13 -40.1669 14 -40.0244 15 -40.0307
16 -40.1422 17 -40.2818 18 -40.1636 19 -44.5041 20 -39.6693
21 -39.6706 22 -39.9410 23 -39.8297 24 -39.8086 25 -39.7158
26 -39.7874 27 -39.7696 28 -42.8913 29 -42.7324
E-fermi : -5.0709 XC(G=0): -1.8700 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5318 2.00000
2 -20.3427 2.00000
3 -20.1239 2.00000
4 -19.5851 2.00000
5 -13.5356 2.00000
6 -12.9991 2.00000
7 -12.7532 2.00000
8 -12.6824 2.00000
9 -12.1702 2.00000
10 -11.3576 2.00000
11 -11.2023 2.00000
12 -10.7408 2.00000
13 -9.3790 2.00000
14 -9.2854 2.00000
15 -9.0699 2.00000
16 -8.8863 2.00000
17 -8.7149 2.00000
18 -8.4098 2.00000
19 -8.1835 2.00000
20 -8.0207 2.00000
21 -7.8069 2.00000
22 -7.6378 2.00000
23 -7.4161 2.00000
24 -7.3093 2.00000
25 -7.2543 2.00000
26 -7.2192 2.00000
27 -7.1469 2.00000
28 -6.9762 2.00000
29 -6.8657 2.00000
30 -5.8049 2.00000
31 -5.4571 2.01985
32 -5.2311 1.98055
33 -0.5861 -0.00000
34 -0.3094 -0.00000
35 -0.0570 -0.00000
36 0.0591 -0.00000
37 0.1729 -0.00000
38 0.4325 0.00000
39 0.5074 0.00000
40 0.6818 0.00000
41 0.7044 0.00000
42 0.7930 0.00000
43 0.8801 0.00000
44 0.9194 0.00000
45 1.0476 0.00000
46 1.1419 0.00000
47 1.2009 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5316 2.00000
2 -20.3427 2.00000
3 -20.1239 2.00000
4 -19.5851 2.00000
5 -13.5356 2.00000
6 -12.9991 2.00000
7 -12.7532 2.00000
8 -12.6823 2.00000
9 -12.1700 2.00000
10 -11.3573 2.00000
11 -11.2021 2.00000
12 -10.7407 2.00000
13 -9.3789 2.00000
14 -9.2853 2.00000
15 -9.0698 2.00000
16 -8.8862 2.00000
17 -8.7148 2.00000
18 -8.4097 2.00000
19 -8.1835 2.00000
20 -8.0207 2.00000
21 -7.8070 2.00000
22 -7.6379 2.00000
23 -7.4159 2.00000
24 -7.3092 2.00000
25 -7.2543 2.00000
26 -7.2190 2.00000
27 -7.1468 2.00000
28 -6.9760 2.00000
29 -6.8658 2.00000
30 -5.8047 2.00000
31 -5.4568 2.01995
32 -5.2309 1.98008
33 -0.5920 -0.00000
34 -0.2268 -0.00000
35 -0.0458 -0.00000
36 0.0983 -0.00000
37 0.1334 -0.00000
38 0.4500 0.00000
39 0.4893 0.00000
40 0.6845 0.00000
41 0.7604 0.00000
42 0.7990 0.00000
43 0.8943 0.00000
44 0.9113 0.00000
45 0.9762 0.00000
46 1.0263 0.00000
47 1.1208 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5317 2.00000
2 -20.3426 2.00000
3 -20.1239 2.00000
4 -19.5851 2.00000
5 -13.5355 2.00000
6 -12.9991 2.00000
7 -12.7532 2.00000
8 -12.6823 2.00000
9 -12.1701 2.00000
10 -11.3574 2.00000
11 -11.2022 2.00000
12 -10.7407 2.00000
13 -9.3789 2.00000
14 -9.2853 2.00000
15 -9.0698 2.00000
16 -8.8861 2.00000
17 -8.7148 2.00000
18 -8.4097 2.00000
19 -8.1835 2.00000
20 -8.0206 2.00000
21 -7.8068 2.00000
22 -7.6378 2.00000
23 -7.4160 2.00000
24 -7.3093 2.00000
25 -7.2544 2.00000
26 -7.2192 2.00000
27 -7.1469 2.00000
28 -6.9761 2.00000
29 -6.8657 2.00000
30 -5.8044 2.00000
31 -5.4565 2.02003
32 -5.2308 1.97994
33 -0.5936 -0.00000
34 -0.2940 -0.00000
35 0.0004 -0.00000
36 0.1030 -0.00000
37 0.1949 -0.00000
38 0.3751 0.00000
39 0.5409 0.00000
40 0.5917 0.00000
41 0.7210 0.00000
42 0.7252 0.00000
43 0.8700 0.00000
44 0.9959 0.00000
45 1.0263 0.00000
46 1.1484 0.00000
47 1.1668 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5316 2.00000
2 -20.3426 2.00000
3 -20.1238 2.00000
4 -19.5851 2.00000
5 -13.5355 2.00000
6 -12.9990 2.00000
7 -12.7531 2.00000
8 -12.6823 2.00000
9 -12.1700 2.00000
10 -11.3572 2.00000
11 -11.2020 2.00000
12 -10.7405 2.00000
13 -9.3789 2.00000
14 -9.2852 2.00000
15 -9.0698 2.00000
16 -8.8861 2.00000
17 -8.7147 2.00000
18 -8.4097 2.00000
19 -8.1833 2.00000
20 -8.0206 2.00000
21 -7.8070 2.00000
22 -7.6379 2.00000
23 -7.4159 2.00000
24 -7.3091 2.00000
25 -7.2543 2.00000
26 -7.2192 2.00000
27 -7.1469 2.00000
28 -6.9761 2.00000
29 -6.8657 2.00000
30 -5.8045 2.00000
31 -5.4564 2.02006
32 -5.2307 1.97952
33 -0.5984 -0.00000
34 -0.2260 -0.00000
35 0.0001 -0.00000
36 0.1359 -0.00000
37 0.2111 -0.00000
38 0.4238 0.00000
39 0.5012 0.00000
40 0.6085 0.00000
41 0.7069 0.00000
42 0.8223 0.00000
43 0.8636 0.00000
44 0.9414 0.00000
45 1.0142 0.00000
46 1.0226 0.00000
47 1.0750 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
13.791 16.558 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.558 19.881 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.142 -0.002 -0.001 -9.863 -0.004 -0.001
-0.000 -0.000 -0.002 -7.093 -0.008 -0.004 -9.786 -0.013
-0.000 -0.000 -0.001 -0.008 -7.142 -0.001 -0.013 -9.863
0.001 0.001 -9.863 -0.004 -0.001 -12.963 -0.005 -0.002
0.000 0.000 -0.004 -9.786 -0.013 -0.005 -12.844 -0.020
-0.000 -0.000 -0.001 -0.013 -9.863 -0.002 -0.020 -12.963
total augmentation occupancy for first ion, spin component: 1
7.512 -3.436 -0.024 -0.005 0.014 0.005 -0.000 -0.005
-3.436 1.649 0.031 0.008 -0.009 -0.004 0.000 0.004
-0.024 0.031 2.359 0.013 0.022 -0.432 -0.008 -0.006
-0.005 0.008 0.013 2.058 0.054 -0.008 -0.243 -0.033
0.014 -0.009 0.022 0.054 2.352 -0.006 -0.033 -0.431
0.005 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.000 0.000 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.005 0.004 -0.006 -0.033 -0.431 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 2164.39145 -221.56478 -231.88056 204.97051 -66.75634 13.34817
Hartree 2506.41052 487.85032 456.82211 111.46860 -51.14852 5.79949
E(xc) -230.18615 -230.85802 -230.78317 0.20418 -0.02066 0.12119
Local -5310.75544 -920.55121 -878.48756 -312.80626 118.33363 -14.04410
n-local 108.75850 106.69651 104.42613 1.29864 0.61035 0.25145
augment -20.32792 -20.07734 -20.90733 0.07675 0.22466 -0.26846
Kinetic 772.90282 789.67938 792.22758 -5.04953 -1.31260 -5.22699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3369225 -3.3558372 -3.1135082 0.1628901 -0.0694776 -0.0192502
in kB -2.4751581 -2.4891881 -2.3094409 0.1208236 -0.0515349 -0.0142788
external PRESSURE = -2.4245957 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
-----------------------------------------------------------------------------------------------
0.439E+02 0.220E+02 -.179E+02 -.439E+02 -.206E+02 0.183E+02 0.194E-01 -.141E+01 -.413E+00 0.834E-05 0.396E-03 -.981E-04
-.409E+02 -.872E+01 -.273E+02 0.401E+02 0.919E+01 0.262E+02 0.792E+00 -.461E+00 0.119E+01 0.991E-04 0.698E-03 -.241E-03
0.488E+02 0.372E+02 0.616E+02 -.422E+02 -.373E+02 -.550E+02 -.669E+01 0.246E+00 -.660E+01 -.587E-03 -.229E-03 0.224E-03
0.175E+02 -.928E+02 -.996E+02 -.180E+02 0.940E+02 0.102E+03 0.457E+00 -.120E+01 -.216E+01 -.151E-02 -.860E-03 0.411E-03
0.106E+03 -.479E+01 0.216E+02 -.109E+03 0.518E+01 -.219E+02 0.244E+01 -.380E+00 0.257E+00 0.114E-02 0.130E-03 0.104E-03
-.206E+02 0.136E+03 -.130E+02 0.211E+02 -.138E+03 0.132E+02 -.546E+00 0.201E+01 -.158E+00 -.365E-03 0.880E-03 -.200E-04
-.596E+02 0.124E+01 0.120E+03 0.595E+02 -.158E+01 -.122E+03 0.634E-01 0.306E+00 0.215E+01 0.338E-03 0.273E-03 0.744E-03
-.937E+02 -.599E+02 -.345E+02 0.956E+02 0.605E+02 0.348E+02 -.191E+01 -.581E+00 -.269E+00 -.641E-03 -.195E-03 -.172E-03
0.388E+02 0.479E+02 -.124E+03 -.395E+02 -.486E+02 0.126E+03 0.626E+00 0.680E+00 -.240E+01 0.249E-03 0.226E-03 -.546E-03
-.100E+03 -.987E+02 0.793E+02 0.135E+03 0.926E+02 -.662E+02 -.350E+02 0.603E+01 -.131E+02 -.162E-02 0.449E-03 -.189E-02
0.206E+02 -.459E+02 -.138E+02 -.224E+02 0.484E+02 0.142E+02 0.183E+01 -.250E+01 -.365E+00 -.763E-04 -.882E-04 0.143E-04
-.189E+02 -.730E+01 -.461E+02 0.207E+02 0.683E+01 0.486E+02 -.188E+01 0.472E+00 -.250E+01 -.946E-04 -.208E-04 0.675E-04
0.195E+02 -.374E+02 0.419E+01 -.203E+02 0.404E+02 -.427E+01 0.787E+00 -.299E+01 0.665E-01 0.967E-04 0.500E-05 -.833E-06
0.212E+02 0.177E+02 -.264E+02 -.228E+02 -.191E+02 0.287E+02 0.161E+01 0.142E+01 -.224E+01 0.819E-04 0.187E-04 0.339E-04
0.177E+02 0.154E+02 0.377E+02 -.185E+02 -.167E+02 -.403E+02 0.776E+00 0.129E+01 0.267E+01 0.598E-04 0.221E-04 0.891E-05
-.161E+02 0.270E+02 0.284E+02 0.180E+02 -.275E+02 -.307E+02 -.191E+01 0.513E+00 0.233E+01 -.230E-04 0.504E-05 -.107E-04
0.218E+02 0.409E+02 0.664E+00 -.241E+02 -.429E+02 -.843E+00 0.232E+01 0.202E+01 0.187E+00 0.329E-04 0.676E-04 0.282E-05
-.145E+02 0.232E+02 -.361E+02 0.160E+02 -.237E+02 0.388E+02 -.154E+01 0.450E+00 -.264E+01 -.129E-04 -.806E-05 0.301E-04
0.248E+02 -.382E+02 0.964E+02 -.276E+02 0.405E+02 -.104E+03 0.275E+01 -.224E+01 0.753E+01 -.354E-03 0.196E-03 -.642E-03
-.124E+02 -.340E+02 0.357E+02 0.131E+02 0.365E+02 -.373E+02 -.757E+00 -.252E+01 0.158E+01 0.280E-04 0.782E-04 0.130E-04
-.214E+02 0.354E+02 0.312E+02 0.227E+02 -.378E+02 -.326E+02 -.127E+01 0.244E+01 0.134E+01 0.453E-04 -.180E-04 -.164E-04
-.214E+02 -.157E+02 0.283E+02 0.227E+02 0.163E+02 -.309E+02 -.136E+01 -.575E+00 0.264E+01 -.115E-05 0.190E-04 -.357E-04
-.242E+02 0.172E+02 -.260E+02 0.260E+02 -.191E+02 0.277E+02 -.181E+01 0.186E+01 -.165E+01 0.186E-04 0.287E-05 0.139E-04
-.578E+01 -.398E+02 -.226E+02 0.552E+01 0.425E+02 0.241E+02 0.262E+00 -.264E+01 -.152E+01 0.660E-05 0.507E-05 0.361E-04
0.263E+02 -.157E+02 -.266E+02 -.288E+02 0.173E+02 0.271E+02 0.257E+01 -.161E+01 -.443E+00 -.859E-04 0.509E-04 0.160E-04
-.133E+02 0.362E+01 -.446E+02 0.150E+02 -.338E+01 0.471E+02 -.169E+01 -.240E+00 -.250E+01 0.213E-04 -.272E-05 0.805E-04
0.800E+01 0.444E+02 -.138E+02 -.876E+01 -.473E+02 0.134E+02 0.756E+00 0.295E+01 0.371E+00 -.783E-04 -.359E-04 0.324E-04
0.306E+02 0.716E+02 0.390E+02 -.333E+02 -.778E+02 -.418E+02 0.272E+01 0.617E+01 0.274E+01 -.110E-03 -.117E-03 -.272E-04
0.473E+02 -.463E+02 0.311E+01 -.523E+02 0.513E+02 -.224E+01 0.509E+01 -.504E+01 -.872E+00 -.666E-04 0.356E-04 0.276E-04
-----------------------------------------------------------------------------------------------
0.305E+02 -.446E+01 0.148E+02 0.711E-13 0.355E-13 0.426E-13 -.305E+02 0.446E+01 -.147E+02 -.341E-02 0.198E-02 -.184E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.93545 5.75548 6.27064 0.031473 0.038525 -0.007701
11.55106 5.69080 6.57823 -0.004250 0.010547 0.051134
9.27184 5.17933 4.98227 -0.088954 0.096459 0.020033
4.96967 7.13550 6.50812 -0.045763 -0.020158 0.099126
2.21005 5.88272 5.98009 -0.004161 0.008335 -0.023590
4.61008 4.13572 6.32843 0.020143 -0.023371 0.012381
10.96115 5.48395 4.94503 -0.003084 -0.040522 -0.023489
13.09873 6.42486 6.90763 -0.026172 0.011993 -0.041853
10.58435 5.08274 7.90656 0.006294 0.016669 -0.026716
6.06303 7.36773 5.27739 0.093419 -0.034731 0.020202
4.08764 8.32827 6.67438 0.015007 -0.022746 -0.002576
5.85318 6.90466 7.68488 -0.017379 0.001912 -0.030666
1.84438 7.32882 5.94720 0.004917 -0.000655 -0.004987
1.44327 5.19596 7.05966 0.009264 -0.007290 0.003351
1.84231 5.25111 4.67553 0.002518 0.001805 0.004542
5.54445 3.88663 5.18890 0.000021 -0.002859 0.000556
3.47189 3.17281 6.23463 0.003734 -0.000099 0.007744
5.35448 3.92088 7.60505 -0.000974 -0.000130 -0.008147
5.71516 7.62771 4.41103 -0.016071 0.020513 -0.088811
11.33312 6.71572 4.18639 0.003263 0.018586 -0.008510
11.57406 4.28665 4.28995 -0.016454 0.013399 0.003316
13.77096 6.69693 5.59689 -0.007887 -0.005426 0.022614
13.97228 5.51907 7.70921 -0.011875 -0.019342 0.021168
12.96769 7.71457 7.65185 -0.006756 0.014156 0.006777
9.33504 5.87017 8.12424 -0.007247 0.002729 -0.003916
11.43370 5.21409 9.13240 0.005365 0.001391 0.007040
10.22135 3.64630 7.72533 0.000880 -0.013555 0.001813
8.89191 4.32211 4.59492 -0.018018 -0.010020 -0.008420
8.55424 5.89431 5.10022 0.078747 -0.056114 -0.002413
-----------------------------------------------------------------------------------
total drift: 0.015756 0.001502 0.008376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5434593584 eV
energy without entropy= -134.5605778651 energy(sigma->0) = -134.54916553
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.198 0.006 3.173
3 0.956 2.249 0.013 3.218
4 0.680 0.970 0.263 1.913
5 0.693 0.988 0.167 1.849
6 0.692 0.993 0.165 1.850
7 0.679 0.982 0.241 1.902
8 0.691 0.992 0.170 1.853
9 0.691 0.987 0.168 1.846
10 1.246 2.942 0.011 4.199
11 0.151 0.001 0.000 0.152
12 0.151 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 0.155 0.006 0.000 0.161
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 0.151
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 0.158 0.004 0.000 0.163
--------------------------------------------------
tot 11.15 15.52 1.21 27.88
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. 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): 142.090
User time (sec): 141.055
System time (sec): 1.036
Elapsed time (sec): 142.610
Maximum memory used (kb): 1200304.
Average memory used (kb): N/A
Minor page faults: 158605
Major page faults: 0
Voluntary context switches: 4232