./iterations/neb1_max2_image01_iter22_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 22:42:17
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 0.309 0.445 0.518- 4 1.73 5 1.76 6 1.76
2 0.727 0.506 0.552- 8 1.74 9 1.75 7 1.75
3 0.579 0.459 0.419- 28 1.02 29 1.03 7 1.70
4 0.374 0.561 0.541- 11 1.49 12 1.49 10 1.66 1 1.73
5 0.193 0.455 0.494- 14 1.49 13 1.49 15 1.49 1 1.76
6 0.354 0.310 0.523- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.690 0.487 0.415- 21 1.49 20 1.50 3 1.70 2 1.75
8 0.830 0.568 0.580- 23 1.49 24 1.49 22 1.50 2 1.74
9 0.663 0.456 0.662- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.444 0.591 0.436- 19 0.97 4 1.66
11 0.316 0.661 0.555- 4 1.49
12 0.437 0.541 0.636- 4 1.49
13 0.170 0.576 0.491- 5 1.49
14 0.143 0.398 0.584- 5 1.49
15 0.169 0.403 0.385- 5 1.49
16 0.416 0.289 0.428- 6 1.49
17 0.278 0.230 0.515- 6 1.49
18 0.404 0.292 0.630- 6 1.49
19 0.424 0.603 0.360- 10 0.97
20 0.712 0.592 0.353- 7 1.50
21 0.731 0.389 0.360- 7 1.49
22 0.875 0.591 0.470- 8 1.50
23 0.888 0.492 0.646- 8 1.49
24 0.821 0.675 0.642- 8 1.49
25 0.579 0.521 0.681- 9 1.49
26 0.719 0.467 0.765- 9 1.50
27 0.638 0.336 0.648- 9 1.49
28 0.552 0.389 0.385- 3 1.02
29 0.531 0.520 0.429- 3 1.03
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)
0.308503800 0.444727190 0.518317590
0.727348630 0.506349170 0.552310370
0.578697810 0.458763780 0.419358160
0.374451140 0.561326490 0.540567500
0.193355550 0.455461000 0.493994370
0.354047360 0.309774630 0.523432240
0.689519250 0.487206540 0.415428290
0.830137510 0.567847260 0.579507330
0.662509550 0.455736430 0.662261950
0.443639140 0.590799780 0.436406580
0.316394870 0.660671950 0.554716250
0.436527200 0.541305790 0.635615980
0.169599340 0.576141950 0.491326430
0.142529110 0.398376220 0.584260900
0.169450160 0.402885800 0.385359460
0.415967320 0.289289550 0.428131180
0.278073510 0.229884670 0.515448530
0.403704110 0.292207010 0.629675890
0.423767530 0.603226970 0.360461950
0.712322120 0.591525320 0.352823900
0.731303540 0.388612620 0.360433370
0.874599570 0.590520040 0.470319470
0.888430840 0.492272270 0.646391970
0.821113720 0.675190780 0.641684440
0.579345140 0.521318770 0.681076660
0.718759270 0.466724470 0.764935320
0.637866180 0.336065140 0.647839970
0.551552930 0.388758740 0.385453920
0.530917770 0.519998000 0.428880530
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)
0.30850380 0.44472719 0.51831759
0.72734863 0.50634917 0.55231037
0.57869781 0.45876378 0.41935816
0.37445114 0.56132649 0.54056750
0.19335555 0.45546100 0.49399437
0.35404736 0.30977463 0.52343224
0.68951925 0.48720654 0.41542829
0.83013751 0.56784726 0.57950733
0.66250955 0.45573643 0.66226195
0.44363914 0.59079978 0.43640658
0.31639487 0.66067195 0.55471625
0.43652720 0.54130579 0.63561598
0.16959934 0.57614195 0.49132643
0.14252911 0.39837622 0.58426090
0.16945016 0.40288580 0.38535946
0.41596732 0.28928955 0.42813118
0.27807351 0.22988467 0.51544853
0.40370411 0.29220701 0.62967589
0.42376753 0.60322697 0.36046195
0.71232212 0.59152532 0.35282390
0.73130354 0.38861262 0.36043337
0.87459957 0.59052004 0.47031947
0.88843084 0.49227227 0.64639197
0.82111372 0.67519078 0.64168444
0.57934514 0.52131877 0.68107666
0.71875927 0.46672447 0.76493532
0.63786618 0.33606514 0.64783997
0.55155293 0.38875874 0.38545392
0.53091777 0.51999800 0.42888053
position of ions in cartesian coordinates (Angst):
4.62755700 5.33672628 6.21981108
10.91022945 6.07619004 6.62772444
8.68046715 5.50516536 5.03229792
5.61676710 6.73591788 6.48681000
2.90033325 5.46553200 5.92793244
5.31071040 3.71729556 6.28118688
10.34278875 5.84647848 4.98513948
12.45206265 6.81416712 6.95408796
9.93764325 5.46883716 7.94714340
6.65458710 7.08959736 5.23687896
4.74592305 7.92806340 6.65659500
6.54790800 6.49566948 7.62739176
2.54399010 6.91370340 5.89591716
2.13793665 4.78051464 7.01113080
2.54175240 4.83462960 4.62431352
6.23950980 3.47147460 5.13757416
4.17110265 2.75861604 6.18538236
6.05556165 3.50648412 7.55611068
6.35651295 7.23872364 4.32554340
10.68483180 7.09830384 4.23388680
10.96955310 4.66335144 4.32520044
13.11899355 7.08624048 5.64383364
13.32646260 5.90726724 7.75670364
12.31670580 8.10228936 7.70021328
8.69017710 6.25582524 8.17291992
10.78138905 5.60069364 9.17922384
9.56799270 4.03278168 7.77407964
8.27329395 4.66510488 4.62544704
7.96376655 6.23997600 5.14656636
--------------------------------------------------------------------------------------------------------
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 2425
Maximum index for augmentation-charges 4349 (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) : 0.4092953E+03 (-0.1590652E+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 = 2030.52385905
-Hartree energ DENC = -3540.62384277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11777342
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02507512
eigenvalues EBANDS = -341.36276076
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.29533535 eV
energy without entropy = 409.32041047 energy(sigma->0) = 409.30369373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4197033E+03 (-0.4009392E+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 = 2030.52385905
-Hartree energ DENC = -3540.62384277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11777342
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00759055
eigenvalues EBANDS = -761.09872338
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.40796159 eV
energy without entropy = -10.41555214 energy(sigma->0) = -10.41049178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1304570E+03 (-0.1298302E+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 = 2030.52385905
-Hartree energ DENC = -3540.62384277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11777342
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01038982
eigenvalues EBANDS = -891.55847415
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.86491309 eV
energy without entropy = -140.87530292 energy(sigma->0) = -140.86837637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7944902E+01 (-0.7930207E+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 = 2030.52385905
-Hartree energ DENC = -3540.62384277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11777342
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01621115
eigenvalues EBANDS = -899.50919739
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.80981500 eV
energy without entropy = -148.82602616 energy(sigma->0) = -148.81521872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1934100E+00 (-0.1933027E+00)
number of electron 63.9999983 magnetization
augmentation part 1.0318788 magnetization
Broyden mixing:
rms(total) = 0.24838E+01 rms(broyden)= 0.24827E+01
rms(prec ) = 0.27974E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3540.62384277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11777342
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01633821
eigenvalues EBANDS = -899.70273443
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.00322499 eV
energy without entropy = -149.01956320 energy(sigma->0) = -149.00867106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1240393E+02 (-0.3640694E+01)
number of electron 63.9999984 magnetization
augmentation part 0.5988895 magnetization
Broyden mixing:
rms(total) = 0.13207E+01 rms(broyden)= 0.13205E+01
rms(prec ) = 0.14139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
1.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3653.53503341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.85549593
PAW double counting = 3179.38156091 -3080.69009951
entropy T*S EENTRO = 0.01737895
eigenvalues EBANDS = -780.79844543
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.59929208 eV
energy without entropy = -136.61667103 energy(sigma->0) = -136.60508506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1507543E+01 (-0.4797915E+00)
number of electron 63.9999983 magnetization
augmentation part 0.4697544 magnetization
Broyden mixing:
rms(total) = 0.59687E+00 rms(broyden)= 0.59665E+00
rms(prec ) = 0.65980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
1.3216 1.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3699.41103960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.67994732
PAW double counting = 5392.03223066 -5293.85848452
entropy T*S EENTRO = 0.01450715
eigenvalues EBANDS = -736.71876031
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.09174882 eV
energy without entropy = -135.10625598 energy(sigma->0) = -135.09658454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6257700E+00 (-0.8847602E-01)
number of electron 63.9999983 magnetization
augmentation part 0.4976224 magnetization
Broyden mixing:
rms(total) = 0.21206E+00 rms(broyden)= 0.21204E+00
rms(prec ) = 0.25461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
2.2140 1.1321 1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3719.74944271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.46012306
PAW double counting = 6262.89113584 -6164.91201491
entropy T*S EENTRO = 0.01635344
eigenvalues EBANDS = -717.34198398
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46597878 eV
energy without entropy = -134.48233222 energy(sigma->0) = -134.47142993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1717509E+00 (-0.2744596E-01)
number of electron 63.9999983 magnetization
augmentation part 0.5050111 magnetization
Broyden mixing:
rms(total) = 0.57208E-01 rms(broyden)= 0.57160E-01
rms(prec ) = 0.95278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
2.2258 1.0818 1.2185 1.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3742.03357629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.97330008
PAW double counting = 6706.71890662 -6608.87650455
entropy T*S EENTRO = 0.01743997
eigenvalues EBANDS = -696.26364414
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.29422784 eV
energy without entropy = -134.31166781 energy(sigma->0) = -134.30004116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2479066E-01 (-0.6586834E-02)
number of electron 63.9999983 magnetization
augmentation part 0.4979198 magnetization
Broyden mixing:
rms(total) = 0.39943E-01 rms(broyden)= 0.39924E-01
rms(prec ) = 0.66875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
2.2522 2.2522 0.9450 1.1736 1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3751.36378579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.33298042
PAW double counting = 6714.43231244 -6616.58473013
entropy T*S EENTRO = 0.01793633
eigenvalues EBANDS = -687.27400093
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26943718 eV
energy without entropy = -134.28737351 energy(sigma->0) = -134.27541596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.9292991E-02 (-0.1184346E-02)
number of electron 63.9999983 magnetization
augmentation part 0.4987409 magnetization
Broyden mixing:
rms(total) = 0.16988E-01 rms(broyden)= 0.16984E-01
rms(prec ) = 0.39697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
2.4389 2.4389 0.9968 0.9968 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3756.79675353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.43944636
PAW double counting = 6662.12862685 -6564.24082084
entropy T*S EENTRO = 0.01748047
eigenvalues EBANDS = -681.97797398
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26014419 eV
energy without entropy = -134.27762466 energy(sigma->0) = -134.26597101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3093522E-02 (-0.6295787E-03)
number of electron 63.9999983 magnetization
augmentation part 0.4993367 magnetization
Broyden mixing:
rms(total) = 0.13798E-01 rms(broyden)= 0.13796E-01
rms(prec ) = 0.28867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
2.9207 2.6191 0.9576 1.1834 1.1834 1.1560 1.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3761.45865248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.58791960
PAW double counting = 6667.05850126 -6569.16226052
entropy T*S EENTRO = 0.01761110
eigenvalues EBANDS = -677.47002012
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25705067 eV
energy without entropy = -134.27466177 energy(sigma->0) = -134.26292103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.3611644E-02 (-0.5362123E-03)
number of electron 63.9999983 magnetization
augmentation part 0.4988812 magnetization
Broyden mixing:
rms(total) = 0.98609E-02 rms(broyden)= 0.98570E-02
rms(prec ) = 0.17555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
3.8013 2.4131 2.2348 1.1506 1.1506 0.9547 0.9577 0.9577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3765.60510900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.64701636
PAW double counting = 6642.39518937 -6544.48259593
entropy T*S EENTRO = 0.01797481
eigenvalues EBANDS = -673.40298840
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26066231 eV
energy without entropy = -134.27863712 energy(sigma->0) = -134.26665391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6208555E-02 (-0.2984003E-03)
number of electron 63.9999983 magnetization
augmentation part 0.4987276 magnetization
Broyden mixing:
rms(total) = 0.85434E-02 rms(broyden)= 0.85388E-02
rms(prec ) = 0.12436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6971
4.3195 2.4553 2.3399 1.1863 1.1863 0.9228 0.9228 0.9705 0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3768.16924557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69654780
PAW double counting = 6648.32344112 -6550.41091849
entropy T*S EENTRO = 0.01795876
eigenvalues EBANDS = -670.89450497
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26687087 eV
energy without entropy = -134.28482962 energy(sigma->0) = -134.27285712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4936910E-02 (-0.1721230E-03)
number of electron 63.9999983 magnetization
augmentation part 0.4996445 magnetization
Broyden mixing:
rms(total) = 0.44561E-02 rms(broyden)= 0.44516E-02
rms(prec ) = 0.73095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
4.8606 2.3614 2.3614 1.0798 1.0798 1.2349 1.2349 1.1475 0.9553 0.9553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3768.76434808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.68668636
PAW double counting = 6645.35496911 -6547.44464857
entropy T*S EENTRO = 0.01782300
eigenvalues EBANDS = -670.29214007
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27180778 eV
energy without entropy = -134.28963078 energy(sigma->0) = -134.27774878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3976705E-02 (-0.5865359E-04)
number of electron 63.9999983 magnetization
augmentation part 0.4992061 magnetization
Broyden mixing:
rms(total) = 0.45614E-02 rms(broyden)= 0.45596E-02
rms(prec ) = 0.63028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7807
5.6634 2.7198 2.3481 1.5371 1.2120 1.2120 1.0235 1.0235 1.0108 1.0108
0.8266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3769.11025142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.68262964
PAW double counting = 6650.30087459 -6552.39248742
entropy T*S EENTRO = 0.01787051
eigenvalues EBANDS = -669.94427086
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27578448 eV
energy without entropy = -134.29365499 energy(sigma->0) = -134.28174132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2106082E-02 (-0.1242894E-04)
number of electron 63.9999983 magnetization
augmentation part 0.4993575 magnetization
Broyden mixing:
rms(total) = 0.33656E-02 rms(broyden)= 0.33654E-02
rms(prec ) = 0.47031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
6.6127 3.0651 2.3072 1.6565 1.6565 1.0909 1.0909 1.2253 1.2253 0.9224
0.9389 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3769.21983564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.67307361
PAW double counting = 6649.49052757 -6551.58135120
entropy T*S EENTRO = 0.01786711
eigenvalues EBANDS = -669.82802250
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27789056 eV
energy without entropy = -134.29575767 energy(sigma->0) = -134.28384627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2694661E-02 (-0.4521759E-04)
number of electron 63.9999983 magnetization
augmentation part 0.4994008 magnetization
Broyden mixing:
rms(total) = 0.17779E-02 rms(broyden)= 0.17761E-02
rms(prec ) = 0.25408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
6.8774 3.4957 2.3123 2.3123 1.1373 1.1373 1.1959 1.1959 1.0047 1.0047
1.0746 0.9515 0.8403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3769.32605757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66820713
PAW double counting = 6650.35566256 -6552.44570547
entropy T*S EENTRO = 0.01791704
eigenvalues EBANDS = -669.72045939
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28058522 eV
energy without entropy = -134.29850226 energy(sigma->0) = -134.28655757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8394574E-03 (-0.9542319E-05)
number of electron 63.9999983 magnetization
augmentation part 0.4992752 magnetization
Broyden mixing:
rms(total) = 0.11252E-02 rms(broyden)= 0.11240E-02
rms(prec ) = 0.16100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
7.4622 3.6205 2.3802 2.3802 1.1594 1.1594 1.3053 1.0616 1.0616 1.0575
1.0575 0.8936 0.9520 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3769.35192255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66652382
PAW double counting = 6651.02920918 -6553.12031816
entropy T*S EENTRO = 0.01791670
eigenvalues EBANDS = -669.69268415
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28142468 eV
energy without entropy = -134.29934138 energy(sigma->0) = -134.28739691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4337661E-03 (-0.4496726E-05)
number of electron 63.9999983 magnetization
augmentation part 0.4990166 magnetization
Broyden mixing:
rms(total) = 0.12269E-02 rms(broyden)= 0.12263E-02
rms(prec ) = 0.15662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
7.7594 4.1283 2.4822 2.4822 1.6955 1.0876 1.0876 1.2127 1.2127 1.1440
0.9226 0.9226 0.8622 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3769.38454079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66770311
PAW double counting = 6651.26899639 -6553.36025887
entropy T*S EENTRO = 0.01791975
eigenvalues EBANDS = -669.66152852
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28185845 eV
energy without entropy = -134.29977820 energy(sigma->0) = -134.28783170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4051392E-03 (-0.2719763E-05)
number of electron 63.9999983 magnetization
augmentation part 0.4990226 magnetization
Broyden mixing:
rms(total) = 0.76093E-03 rms(broyden)= 0.76069E-03
rms(prec ) = 0.94852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0106
8.2557 4.7625 2.6952 2.6952 2.1014 1.4515 1.0929 1.0929 1.1669 1.1669
1.0067 1.0067 0.9588 0.9588 0.9433 0.8147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3769.38321973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66732133
PAW double counting = 6650.10820385 -6552.19892746
entropy T*S EENTRO = 0.01791294
eigenvalues EBANDS = -669.66340500
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28226359 eV
energy without entropy = -134.30017653 energy(sigma->0) = -134.28823457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1943054E-03 (-0.2826686E-05)
number of electron 63.9999983 magnetization
augmentation part 0.4992356 magnetization
Broyden mixing:
rms(total) = 0.58107E-03 rms(broyden)= 0.58047E-03
rms(prec ) = 0.67585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0043
8.4496 5.2672 2.8836 2.4476 1.8812 1.8812 1.0390 1.0390 1.0231 1.0231
1.1684 1.1684 1.0176 1.0176 0.9388 0.9388 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3769.36920743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66640466
PAW double counting = 6649.12745135 -6551.21775125
entropy T*S EENTRO = 0.01790429
eigenvalues EBANDS = -669.67710999
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28245789 eV
energy without entropy = -134.30036218 energy(sigma->0) = -134.28842599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4072723E-04 (-0.4271644E-06)
number of electron 63.9999983 magnetization
augmentation part 0.4992398 magnetization
Broyden mixing:
rms(total) = 0.32925E-03 rms(broyden)= 0.32916E-03
rms(prec ) = 0.38535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0313
8.6153 5.6225 3.2235 2.5196 1.8808 1.6385 1.6385 1.0625 1.0625 1.0356
1.0356 1.1444 1.1444 1.2953 0.9427 0.9427 0.9327 0.8262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3769.38028011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66687463
PAW double counting = 6649.75546106 -6551.84612374
entropy T*S EENTRO = 0.01790385
eigenvalues EBANDS = -669.66618478
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28249862 eV
energy without entropy = -134.30040247 energy(sigma->0) = -134.28846657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.3971527E-04 (-0.6276324E-06)
number of electron 63.9999983 magnetization
augmentation part 0.4991630 magnetization
Broyden mixing:
rms(total) = 0.36305E-03 rms(broyden)= 0.36285E-03
rms(prec ) = 0.41230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0472
8.7709 6.0571 3.4515 2.6166 2.2757 1.7007 1.7007 1.0455 1.0455 1.0333
1.0333 1.1314 1.1314 1.2527 1.0662 0.9318 0.9318 0.9218 0.8000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3769.38942220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66724462
PAW double counting = 6650.13752629 -6552.22831462
entropy T*S EENTRO = 0.01790434
eigenvalues EBANDS = -669.65732724
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28253833 eV
energy without entropy = -134.30044267 energy(sigma->0) = -134.28850645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1274057E-04 (-0.1362665E-06)
number of electron 63.9999983 magnetization
augmentation part 0.4991585 magnetization
Broyden mixing:
rms(total) = 0.19716E-03 rms(broyden)= 0.19713E-03
rms(prec ) = 0.22481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0480
8.9041 6.3748 3.4553 2.6916 2.4640 2.1386 1.0550 1.0550 1.3447 1.2593
1.2593 1.0296 1.0296 1.1635 1.1635 0.9724 0.9724 0.9427 0.8424 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3769.38913503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66718235
PAW double counting = 6650.21426330 -6552.30495345
entropy T*S EENTRO = 0.01790703
eigenvalues EBANDS = -669.65766576
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28255107 eV
energy without entropy = -134.30045811 energy(sigma->0) = -134.28852009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.5177859E-05 (-0.1812940E-06)
number of electron 63.9999983 magnetization
augmentation part 0.4991585 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2030.52385905
-Hartree energ DENC = -3769.39029836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66713026
PAW double counting = 6650.16749948 -6552.25811603
entropy T*S EENTRO = 0.01790890
eigenvalues EBANDS = -669.65653099
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28255625 eV
energy without entropy = -134.30046515 energy(sigma->0) = -134.28852588
--------------------------------------------------------------------------------------------------------
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 -72.5669 2 -71.7270 3 -71.5977 4 -93.4970 5 -93.0911
6 -93.1793 7 -92.4288 8 -92.5121 9 -92.4643 10 -80.6610
11 -40.2871 12 -40.2500 13 -40.3104 14 -40.1788 15 -40.1943
16 -40.3216 17 -40.4125 18 -40.2922 19 -44.9579 20 -39.4412
21 -39.4048 22 -39.7807 23 -39.6793 24 -39.6624 25 -39.6245
26 -39.6278 27 -39.6401 28 -42.5174 29 -41.9708
E-fermi : -4.8351 XC(G=0): -1.8477 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1070 2.00000
2 -20.3278 2.00000
3 -19.9919 2.00000
4 -19.3211 2.00000
5 -14.0284 2.00000
6 -13.1712 2.00000
7 -12.5817 2.00000
8 -12.5448 2.00000
9 -12.4428 2.00000
10 -11.5457 2.00000
11 -11.0475 2.00000
12 -10.7533 2.00000
13 -9.5560 2.00000
14 -9.3160 2.00000
15 -9.2073 2.00000
16 -8.7850 2.00000
17 -8.6990 2.00000
18 -8.3911 2.00000
19 -8.2242 2.00000
20 -8.1222 2.00000
21 -7.8518 2.00000
22 -7.7137 2.00000
23 -7.5922 2.00000
24 -7.4926 2.00000
25 -7.2111 2.00000
26 -7.0401 2.00000
27 -6.9883 2.00000
28 -6.8612 2.00000
29 -6.7051 2.00000
30 -6.0049 2.00000
31 -5.2101 2.02344
32 -4.9939 1.97698
33 -0.6657 -0.00000
34 -0.4134 -0.00000
35 -0.1163 -0.00000
36 0.1365 -0.00000
37 0.2921 -0.00000
38 0.3912 -0.00000
39 0.5355 0.00000
40 0.5868 0.00000
41 0.6980 0.00000
42 0.7885 0.00000
43 0.9138 0.00000
44 0.9752 0.00000
45 1.0479 0.00000
46 1.1255 0.00000
47 1.2206 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1069 2.00000
2 -20.3278 2.00000
3 -19.9919 2.00000
4 -19.3210 2.00000
5 -14.0283 2.00000
6 -13.1712 2.00000
7 -12.5817 2.00000
8 -12.5448 2.00000
9 -12.4427 2.00000
10 -11.5455 2.00000
11 -11.0474 2.00000
12 -10.7531 2.00000
13 -9.5558 2.00000
14 -9.3159 2.00000
15 -9.2071 2.00000
16 -8.7849 2.00000
17 -8.6989 2.00000
18 -8.3910 2.00000
19 -8.2240 2.00000
20 -8.1221 2.00000
21 -7.8518 2.00000
22 -7.7136 2.00000
23 -7.5921 2.00000
24 -7.4924 2.00000
25 -7.2110 2.00000
26 -7.0400 2.00000
27 -6.9882 2.00000
28 -6.8611 2.00000
29 -6.7051 2.00000
30 -6.0047 2.00000
31 -5.2097 2.02356
32 -4.9938 1.97676
33 -0.6743 -0.00000
34 -0.3468 -0.00000
35 -0.0721 -0.00000
36 0.1365 -0.00000
37 0.2285 -0.00000
38 0.4407 -0.00000
39 0.5057 0.00000
40 0.6633 0.00000
41 0.7760 0.00000
42 0.8041 0.00000
43 0.8349 0.00000
44 0.9453 0.00000
45 0.9525 0.00000
46 1.0462 0.00000
47 1.2212 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1069 2.00000
2 -20.3278 2.00000
3 -19.9919 2.00000
4 -19.3210 2.00000
5 -14.0282 2.00000
6 -13.1711 2.00000
7 -12.5817 2.00000
8 -12.5448 2.00000
9 -12.4427 2.00000
10 -11.5456 2.00000
11 -11.0474 2.00000
12 -10.7532 2.00000
13 -9.5559 2.00000
14 -9.3159 2.00000
15 -9.2072 2.00000
16 -8.7848 2.00000
17 -8.6988 2.00000
18 -8.3910 2.00000
19 -8.2241 2.00000
20 -8.1221 2.00000
21 -7.8517 2.00000
22 -7.7137 2.00000
23 -7.5921 2.00000
24 -7.4924 2.00000
25 -7.2109 2.00000
26 -7.0401 2.00000
27 -6.9883 2.00000
28 -6.8614 2.00000
29 -6.7050 2.00000
30 -6.0044 2.00000
31 -5.2096 2.02359
32 -4.9935 1.97610
33 -0.6740 -0.00000
34 -0.4189 -0.00000
35 -0.0105 -0.00000
36 0.1516 -0.00000
37 0.2831 -0.00000
38 0.4254 -0.00000
39 0.4869 -0.00000
40 0.5966 0.00000
41 0.6676 0.00000
42 0.7644 0.00000
43 0.8485 0.00000
44 1.0299 0.00000
45 1.0714 0.00000
46 1.0891 0.00000
47 1.1943 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1068 2.00000
2 -20.3278 2.00000
3 -19.9919 2.00000
4 -19.3210 2.00000
5 -14.0282 2.00000
6 -13.1711 2.00000
7 -12.5816 2.00000
8 -12.5448 2.00000
9 -12.4426 2.00000
10 -11.5455 2.00000
11 -11.0472 2.00000
12 -10.7530 2.00000
13 -9.5557 2.00000
14 -9.3158 2.00000
15 -9.2071 2.00000
16 -8.7847 2.00000
17 -8.6987 2.00000
18 -8.3909 2.00000
19 -8.2240 2.00000
20 -8.1221 2.00000
21 -7.8517 2.00000
22 -7.7136 2.00000
23 -7.5921 2.00000
24 -7.4923 2.00000
25 -7.2109 2.00000
26 -7.0401 2.00000
27 -6.9883 2.00000
28 -6.8613 2.00000
29 -6.7049 2.00000
30 -6.0044 2.00000
31 -5.2094 2.02366
32 -4.9935 1.97592
33 -0.6812 -0.00000
34 -0.3650 -0.00000
35 0.0422 -0.00000
36 0.1529 -0.00000
37 0.2894 -0.00000
38 0.4312 -0.00000
39 0.4992 0.00000
40 0.5907 0.00000
41 0.7129 0.00000
42 0.8279 0.00000
43 0.8585 0.00000
44 0.9478 0.00000
45 0.9548 0.00000
46 1.0349 0.00000
47 1.1008 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
13.816 16.588 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.588 19.918 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -7.166 -0.003 -0.001 -9.901 -0.004 -0.001
-0.000 -0.000 -0.003 -7.117 -0.008 -0.004 -9.824 -0.013
-0.000 -0.000 -0.001 -0.008 -7.164 -0.001 -0.013 -9.899
0.000 0.000 -9.901 -0.004 -0.001 -13.024 -0.007 -0.002
-0.000 -0.000 -0.004 -9.824 -0.013 -0.007 -12.904 -0.021
-0.000 -0.000 -0.001 -0.013 -9.899 -0.002 -0.021 -13.020
total augmentation occupancy for first ion, spin component: 1
7.518 -3.440 0.004 0.010 0.012 -0.003 -0.005 -0.004
-3.440 1.649 0.007 -0.004 -0.007 0.001 0.003 0.003
0.004 0.007 2.366 0.016 0.021 -0.435 -0.010 -0.005
0.010 -0.004 0.016 2.061 0.057 -0.010 -0.244 -0.033
0.012 -0.007 0.021 0.057 2.347 -0.005 -0.034 -0.428
-0.003 0.001 -0.435 -0.010 -0.005 0.088 0.003 0.002
-0.005 0.003 -0.010 -0.244 -0.034 0.003 0.034 0.010
-0.004 0.003 -0.005 -0.033 -0.428 0.002 0.010 0.085
------------------------ 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 2144.28802 -40.10615 -73.66003 226.75810 -67.77424 46.33843
Hartree 2472.04498 673.72420 623.62501 137.18215 -55.08758 39.20599
E(xc) -230.47021 -231.27099 -231.23520 0.07042 0.01728 0.10605
Local -5257.00148 -1290.19221 -1200.77120 -358.11612 124.90796 -81.21004
n-local 108.87358 106.89070 104.56666 2.05113 0.51889 0.55344
augment -20.29119 -19.96280 -21.03539 -0.09197 0.13134 -0.27635
Kinetic 777.98234 793.02341 789.99935 -9.41801 -2.41752 -5.27948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.8953130 -2.4245553 -3.0414961 -1.5643111 0.2961362 -0.5619623
in kB 0.6640973 -1.7984109 -2.2560260 -1.1603258 0.2196587 -0.4168348
external PRESSURE = -1.1301132 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
-----------------------------------------------------------------------------------------------
0.797E+02 0.320E+02 -.193E+02 -.796E+02 -.312E+02 0.194E+02 0.911E-02 -.763E+00 -.129E+00 -.159E-03 0.377E-04 -.569E-04
-.767E+02 -.132E+02 -.317E+02 0.757E+02 0.138E+02 0.303E+02 0.112E+01 -.616E+00 0.138E+01 0.172E-03 -.182E-04 0.459E-04
-.175E+02 0.645E+02 0.781E+02 0.216E+02 -.633E+02 -.706E+02 -.402E+01 -.157E+01 -.757E+01 -.163E-03 -.225E-03 -.402E-03
0.529E+02 -.910E+02 -.110E+03 -.539E+02 0.923E+02 0.112E+03 0.821E+00 -.117E+01 -.258E+01 -.600E-03 -.315E-03 0.194E-03
0.138E+03 -.817E+00 0.189E+02 -.141E+03 0.126E+01 -.193E+02 0.243E+01 -.428E+00 0.415E+00 0.174E-03 -.239E-05 0.535E-04
0.763E+00 0.147E+03 -.150E+02 -.209E+00 -.149E+03 0.153E+02 -.546E+00 0.225E+01 -.267E+00 -.211E-03 0.230E-03 -.326E-06
-.967E+02 -.431E+00 0.123E+03 0.953E+02 -.647E+00 -.126E+03 0.163E+01 0.944E+00 0.216E+01 0.445E-03 0.106E-03 0.193E-03
-.124E+03 -.618E+02 -.334E+02 0.126E+03 0.623E+02 0.335E+02 -.161E+01 -.541E+00 -.366E-01 -.934E-04 -.101E-03 0.253E-04
0.136E+02 0.468E+02 -.133E+03 -.141E+02 -.474E+02 0.136E+03 0.583E+00 0.591E+00 -.241E+01 0.289E-03 0.155E-03 -.506E-04
-.672E+01 -.162E+03 0.835E+02 0.356E+02 0.165E+03 -.686E+02 -.294E+02 -.210E+01 -.151E+02 -.632E-03 0.129E-03 -.630E-03
0.272E+02 -.469E+02 -.154E+02 -.292E+02 0.494E+02 0.159E+02 0.181E+01 -.257E+01 -.348E+00 -.427E-04 0.142E-05 -.280E-05
-.935E+01 -.778E+01 -.491E+02 0.112E+02 0.732E+01 0.514E+02 -.200E+01 0.508E+00 -.245E+01 -.381E-04 -.862E-05 0.342E-04
0.270E+02 -.352E+02 0.354E+01 -.278E+02 0.382E+02 -.361E+01 0.775E+00 -.300E+01 0.594E-01 -.200E-04 -.156E-04 0.894E-05
0.308E+02 0.171E+02 -.261E+02 -.324E+02 -.185E+02 0.284E+02 0.160E+01 0.142E+01 -.225E+01 -.781E-05 0.190E-04 -.103E-04
0.244E+02 0.156E+02 0.363E+02 -.252E+02 -.170E+02 -.390E+02 0.763E+00 0.130E+01 0.269E+01 -.500E-05 0.624E-05 0.381E-04
-.112E+02 0.327E+02 0.291E+02 0.131E+02 -.332E+02 -.314E+02 -.189E+01 0.533E+00 0.233E+01 -.279E-04 -.716E-05 -.202E-04
0.261E+02 0.415E+02 0.520E+00 -.284E+02 -.435E+02 -.706E+00 0.233E+01 0.203E+01 0.192E+00 -.990E-05 0.168E-04 0.574E-05
-.103E+02 0.267E+02 -.373E+02 0.118E+02 -.272E+02 0.400E+02 -.156E+01 0.446E+00 -.266E+01 -.255E-04 -.184E-04 0.280E-04
0.308E+02 -.334E+02 0.104E+03 -.333E+02 0.348E+02 -.112E+03 0.232E+01 -.132E+01 0.788E+01 -.152E-03 0.562E-04 -.337E-03
-.182E+02 -.354E+02 0.365E+02 0.189E+02 0.379E+02 -.380E+02 -.676E+00 -.252E+01 0.153E+01 0.315E-04 0.828E-05 -.600E-04
-.277E+02 0.353E+02 0.320E+02 0.291E+02 -.377E+02 -.333E+02 -.125E+01 0.243E+01 0.136E+01 0.329E-04 0.675E-05 -.538E-04
-.305E+02 -.155E+02 0.274E+02 0.319E+02 0.160E+02 -.300E+02 -.137E+01 -.570E+00 0.266E+01 0.743E-04 0.116E-04 -.171E-04
-.321E+02 0.159E+02 -.237E+02 0.340E+02 -.177E+02 0.253E+02 -.178E+01 0.186E+01 -.164E+01 0.697E-04 0.142E-04 0.363E-04
-.112E+02 -.395E+02 -.220E+02 0.110E+02 0.422E+02 0.236E+02 0.276E+00 -.263E+01 -.151E+01 0.528E-04 0.220E-04 0.567E-04
0.189E+02 -.174E+02 -.326E+02 -.214E+02 0.190E+02 0.331E+02 0.255E+01 -.161E+01 -.458E+00 -.917E-05 0.175E-04 0.720E-04
-.175E+02 0.312E+01 -.456E+02 0.192E+02 -.288E+01 0.481E+02 -.166E+01 -.241E+00 -.249E+01 0.292E-04 0.143E-04 0.929E-04
0.179E+01 0.455E+02 -.165E+02 -.256E+01 -.485E+02 0.161E+02 0.763E+00 0.294E+01 0.363E+00 -.886E-05 -.361E-04 0.546E-04
0.221E+02 0.743E+02 0.457E+02 -.248E+02 -.802E+02 -.484E+02 0.288E+01 0.589E+01 0.280E+01 -.801E-04 -.140E-03 -.115E-03
0.162E+02 -.342E+02 0.908E+01 -.205E+02 0.387E+02 -.832E+01 0.462E+01 -.477E+01 -.783E+00 -.179E-04 0.244E-04 -.458E-04
-----------------------------------------------------------------------------------------------
0.205E+02 0.329E+01 0.168E+02 0.213E-13 0.185E-12 0.462E-13 -.205E+02 -.329E+01 -.169E+02 -.933E-03 -.109E-04 -.863E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62756 5.33673 6.21981 0.022930 0.058414 -0.016404
10.91023 6.07619 6.62772 0.025384 -0.021975 -0.008337
8.68047 5.50517 5.03230 0.019111 -0.338789 -0.053961
5.61677 6.73592 6.48681 -0.228134 0.109327 0.250992
2.90033 5.46553 5.92793 -0.027227 0.011306 0.002741
5.31071 3.71730 6.28119 0.007094 0.013656 0.029400
10.34279 5.84648 4.98514 0.203894 -0.134370 -0.040872
12.45206 6.81417 6.95409 0.000472 -0.000779 -0.005775
9.93764 5.46884 7.94714 0.073150 0.006569 -0.028678
6.65459 7.08960 5.23688 -0.494995 0.588351 -0.219182
4.74592 7.92806 6.65659 -0.140053 -0.042753 0.142055
6.54791 6.49567 7.62739 -0.104781 0.048798 -0.130983
2.54399 6.91370 5.89592 -0.004956 -0.011938 -0.011716
2.13794 4.78051 7.01113 -0.029295 -0.010947 0.007276
2.54175 4.83463 4.62431 -0.018395 -0.020401 -0.028966
6.23951 3.47147 5.13757 -0.014330 -0.006276 -0.013836
4.17110 2.75862 6.18538 -0.011615 -0.015022 0.006793
6.05556 3.50648 7.55611 0.002017 0.001548 -0.006583
6.35651 7.23872 4.32554 -0.185155 0.070099 0.089758
10.68483 7.09830 4.23389 0.020332 -0.043610 0.010963
10.96955 4.66335 4.32520 0.187218 0.007533 -0.019201
13.11899 7.08624 5.64383 0.015050 0.011932 -0.000121
13.32646 5.90727 7.75670 0.037515 -0.001627 0.016749
12.31671 8.10229 7.70021 0.011365 0.020346 0.016478
8.69018 6.25583 8.17292 0.023170 0.004461 0.004046
10.78139 5.60069 9.17922 0.001560 -0.006360 -0.001599
9.56799 4.03278 7.77408 -0.000020 -0.015258 0.008177
8.27329 4.66510 4.62545 0.239289 0.026205 0.028284
7.96377 6.23998 5.14657 0.369405 -0.308439 -0.027497
-----------------------------------------------------------------------------------
total drift: 0.004602 -0.000367 -0.011433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.2825562527 eV
energy without entropy= -134.3004651484 energy(sigma->0) = -134.28852588
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.968 2.196 0.006 3.170
2 0.969 2.199 0.006 3.175
3 0.963 2.256 0.012 3.231
4 0.682 0.973 0.263 1.918
5 0.694 0.989 0.166 1.849
6 0.693 0.991 0.164 1.848
7 0.680 0.990 0.246 1.916
8 0.691 0.994 0.171 1.856
9 0.690 0.987 0.170 1.847
10 1.243 2.969 0.010 4.222
11 0.152 0.001 0.000 0.153
12 0.150 0.001 0.000 0.151
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 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.150 0.001 0.000 0.150
19 0.153 0.006 0.000 0.159
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.153
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 0.151 0.001 0.000 0.152
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.160 0.004 0.000 0.164
29 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 11.15 15.57 1.22 27.93
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): 24.038
User time (sec): 22.627
System time (sec): 1.410
Elapsed time (sec): 24.152
Maximum memory used (kb): 1206216.
Average memory used (kb): N/A
Minor page faults: 161486
Major page faults: 0
Voluntary context switches: 353