./neb0_image02_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 22:27:57
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 0.522- 4 1.74 5 1.76 6 1.76
2 0.770 0.474 0.548- 8 1.74 9 1.75 7 1.75
3 0.618 0.432 0.415- 28 1.01 29 1.02 7 1.72
4 0.331 0.595 0.543- 12 1.48 11 1.49 10 1.67 1 1.74
5 0.147 0.490 0.498- 13 1.49 14 1.49 15 1.49 1 1.76
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- 21 1.49 20 1.50 3 1.72 2 1.75
8 0.873 0.535 0.576- 23 1.49 22 1.50 24 1.50 2 1.74
9 0.706 0.424 0.659- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.405 0.614 0.440- 19 0.97 4 1.67
11 0.273 0.694 0.556- 4 1.49
12 0.390 0.575 0.640- 4 1.48
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 1.49
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 0.367- 10 0.97
20 0.756 0.560 0.349- 7 1.50
21 0.771 0.357 0.357- 7 1.49
22 0.918 0.558 0.467- 8 1.50
23 0.931 0.460 0.643- 8 1.49
24 0.865 0.643 0.638- 8 1.50
25 0.622 0.489 0.677- 9 1.49
26 0.762 0.434 0.761- 9 1.50
27 0.682 0.304 0.644- 9 1.49
28 0.593 0.360 0.383- 3 1.01
29 0.571 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)
0.262422240 0.479808400 0.522492380
0.770007640 0.474311120 0.548283630
0.618118960 0.431656090 0.415159520
0.331285020 0.594622440 0.542618030
0.147337620 0.490381710 0.498180280
0.307360700 0.344647870 0.527419000
0.730671410 0.456839930 0.412038570
0.873146880 0.535461430 0.575516710
0.705671220 0.423559460 0.658820920
0.404522940 0.613700550 0.439666520
0.272507160 0.693868460 0.556277730
0.390050630 0.575424790 0.640292620
0.122916550 0.610831490 0.495506380
0.096320880 0.433009430 0.588251460
0.122747540 0.437658500 0.389628320
0.369556130 0.323871080 0.432421110
0.231429860 0.264477940 0.519716190
0.356905370 0.326783630 0.633729510
0.381062260 0.635644940 0.367463990
0.755643640 0.559674650 0.348812770
0.771478910 0.357205390 0.357477880
0.918105080 0.557952130 0.466564220
0.931258300 0.459728200 0.642601910
0.864516050 0.642969310 0.637666950
0.622348710 0.489142360 0.676919180
0.762341480 0.434454880 0.761046340
0.681553280 0.303700720 0.643796870
0.592636090 0.360265020 0.382908070
0.570511380 0.491316470 0.425143520
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)
0.26242224 0.47980840 0.52249238
0.77000764 0.47431112 0.54828363
0.61811896 0.43165609 0.41515952
0.33128502 0.59462244 0.54261803
0.14733762 0.49038171 0.49818028
0.30736070 0.34464787 0.52741900
0.73067141 0.45683993 0.41203857
0.87314688 0.53546143 0.57551671
0.70567122 0.42355946 0.65882092
0.40452294 0.61370055 0.43966652
0.27250716 0.69386846 0.55627773
0.39005063 0.57542479 0.64029262
0.12291655 0.61083149 0.49550638
0.09632088 0.43300943 0.58825146
0.12274754 0.43765850 0.38962832
0.36955613 0.32387108 0.43242111
0.23142986 0.26447794 0.51971619
0.35690537 0.32678363 0.63372951
0.38106226 0.63564494 0.36746399
0.75564364 0.55967465 0.34881277
0.77147891 0.35720539 0.35747788
0.91810508 0.55795213 0.46656422
0.93125830 0.45972820 0.64260191
0.86451605 0.64296931 0.63766695
0.62234871 0.48914236 0.67691918
0.76234148 0.43445488 0.76104634
0.68155328 0.30370072 0.64379687
0.59263609 0.36026502 0.38290807
0.57051138 0.49131647 0.42514352
position of ions in cartesian coordinates (Angst):
3.93633360 5.75770080 6.26990856
11.55011460 5.69173344 6.57940356
9.27178440 5.17987308 4.98191424
4.96927530 7.13546928 6.51141636
2.21006430 5.88458052 5.97816336
4.61041050 4.13577444 6.32902800
10.96007115 5.48207916 4.94446284
13.09720320 6.42553716 6.90620052
10.58506830 5.08271352 7.90585104
6.06784410 7.36440660 5.27599824
4.08760740 8.32642152 6.67533276
5.85075945 6.90509748 7.68351144
1.84374825 7.32997788 5.94607656
1.44481320 5.19611316 7.05901752
1.84121310 5.25190200 4.67553984
5.54334195 3.88645296 5.18905332
3.47144790 3.17373528 6.23659428
5.35358055 3.92140356 7.60475412
5.71593390 7.62773928 4.40956788
11.33465460 6.71609580 4.18575324
11.57218365 4.28646468 4.28973456
13.77157620 6.69542556 5.59877064
13.96887450 5.51673840 7.71122292
12.96774075 7.71563172 7.65200340
9.33523065 5.86970832 8.12303016
11.43512220 5.21345856 9.13255608
10.22329920 3.64440864 7.72556244
8.88954135 4.32318024 4.59489684
8.55767070 5.89579764 5.10172224
--------------------------------------------------------------------------------------------------------
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 2426
Maximum index for augmentation-charges 4335 (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) : 0.4038975E+03 (-0.1591944E+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 = 1710.63574320
-Hartree energ DENC = -3224.24603665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.50383592
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00508874
eigenvalues EBANDS = -342.65628537
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.89754990 eV
energy without entropy = 403.90263864 energy(sigma->0) = 403.89924615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.4168990E+03 (-0.3983615E+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 = 1710.63574320
-Hartree energ DENC = -3224.24603665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.50383592
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00570357
eigenvalues EBANDS = -759.56604167
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.00141409 eV
energy without entropy = -13.00711766 energy(sigma->0) = -13.00331528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.1264256E+03 (-0.1257000E+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 = 1710.63574320
-Hartree energ DENC = -3224.24603665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.50383592
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01556061
eigenvalues EBANDS = -886.00145940
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.42697478 eV
energy without entropy = -139.44253539 energy(sigma->0) = -139.43216165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9521692E+01 (-0.9496112E+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 = 1710.63574320
-Hartree energ DENC = -3224.24603665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.50383592
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01850034
eigenvalues EBANDS = -895.52609152
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.94866716 eV
energy without entropy = -148.96716750 energy(sigma->0) = -148.95483394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2762883E+00 (-0.2761599E+00)
number of electron 64.0000022 magnetization
augmentation part 1.0296533 magnetization
Broyden mixing:
rms(total) = 0.24792E+01 rms(broyden)= 0.24780E+01
rms(prec ) = 0.27936E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3224.24603665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.50383592
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01889090
eigenvalues EBANDS = -895.80277038
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22495547 eV
energy without entropy = -149.24384637 energy(sigma->0) = -149.23125243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1244366E+02 (-0.3762124E+01)
number of electron 64.0000025 magnetization
augmentation part 0.5843494 magnetization
Broyden mixing:
rms(total) = 0.13105E+01 rms(broyden)= 0.13103E+01
rms(prec ) = 0.14027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
1.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3338.15301001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.36465879
PAW double counting = 3165.94429628 -3067.24571216
entropy T*S EENTRO = 0.02664509
eigenvalues EBANDS = -775.99991084
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.78129822 eV
energy without entropy = -136.80794330 energy(sigma->0) = -136.79017991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1446301E+01 (-0.4829879E+00)
number of electron 64.0000025 magnetization
augmentation part 0.4609101 magnetization
Broyden mixing:
rms(total) = 0.60164E+00 rms(broyden)= 0.60144E+00
rms(prec ) = 0.66383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
1.2755 1.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3382.42251189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.12159215
PAW double counting = 5307.79891691 -5209.58133456
entropy T*S EENTRO = 0.02394557
eigenvalues EBANDS = -733.55733990
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.33499710 eV
energy without entropy = -135.35894267 energy(sigma->0) = -135.34297896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6279076E+00 (-0.9109600E-01)
number of electron 64.0000025 magnetization
augmentation part 0.4914989 magnetization
Broyden mixing:
rms(total) = 0.21035E+00 rms(broyden)= 0.21033E+00
rms(prec ) = 0.25061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
2.2292 1.1169 1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3402.88997591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.96715373
PAW double counting = 6195.87600258 -6097.85470521
entropy T*S EENTRO = 0.02003488
eigenvalues EBANDS = -714.10733419
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.70708949 eV
energy without entropy = -134.72712437 energy(sigma->0) = -134.71376779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1555906E+00 (-0.2968568E-01)
number of electron 64.0000024 magnetization
augmentation part 0.4975721 magnetization
Broyden mixing:
rms(total) = 0.59753E-01 rms(broyden)= 0.59706E-01
rms(prec ) = 0.94769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
2.2092 1.1592 1.1592 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3424.41884642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.47391060
PAW double counting = 6658.33034889 -6560.44592220
entropy T*S EENTRO = 0.01740059
eigenvalues EBANDS = -693.79012503
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55149893 eV
energy without entropy = -134.56889952 energy(sigma->0) = -134.55729912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1929921E-01 (-0.5018617E-02)
number of electron 64.0000024 magnetization
augmentation part 0.4915434 magnetization
Broyden mixing:
rms(total) = 0.39655E-01 rms(broyden)= 0.39638E-01
rms(prec ) = 0.67357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.0131 2.0131 0.9563 1.1755 1.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3431.53352144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.75073730
PAW double counting = 6654.54786761 -6556.65610008
entropy T*S EENTRO = 0.01602098
eigenvalues EBANDS = -686.93893872
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53219971 eV
energy without entropy = -134.54822069 energy(sigma->0) = -134.53754004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8358398E-02 (-0.9182509E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4908264 magnetization
Broyden mixing:
rms(total) = 0.17747E-01 rms(broyden)= 0.17744E-01
rms(prec ) = 0.42621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.4571 2.4571 1.0315 1.0315 1.1347 1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3436.91749031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.89611445
PAW double counting = 6616.61120959 -6518.68633163
entropy T*S EENTRO = 0.01694687
eigenvalues EBANDS = -681.72602494
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52384132 eV
energy without entropy = -134.54078819 energy(sigma->0) = -134.52949027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4509821E-02 (-0.7952100E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4907049 magnetization
Broyden mixing:
rms(total) = 0.12481E-01 rms(broyden)= 0.12478E-01
rms(prec ) = 0.27461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6001
2.9794 2.5423 0.9228 1.1878 1.1878 1.1904 1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3443.35434613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.10207499
PAW double counting = 6603.01976318 -6505.07897736
entropy T*S EENTRO = 0.01720153
eigenvalues EBANDS = -675.50678234
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51933150 eV
energy without entropy = -134.53653302 energy(sigma->0) = -134.52506534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.3666950E-02 (-0.3581150E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4906591 magnetization
Broyden mixing:
rms(total) = 0.89804E-02 rms(broyden)= 0.89791E-02
rms(prec ) = 0.17157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
3.9872 2.3366 2.3366 1.1266 1.1266 0.9442 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3446.98993850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14652112
PAW double counting = 6577.03008373 -6479.07567692
entropy T*S EENTRO = 0.01631486
eigenvalues EBANDS = -671.93203737
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52299845 eV
energy without entropy = -134.53931331 energy(sigma->0) = -134.52843673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6781997E-02 (-0.2413970E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4911491 magnetization
Broyden mixing:
rms(total) = 0.55488E-02 rms(broyden)= 0.55469E-02
rms(prec ) = 0.92063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8336
4.8843 2.6806 2.2562 1.1389 1.1389 1.2333 1.2333 0.9684 0.9684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3449.87857804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19002047
PAW double counting = 6581.13014744 -6483.17472330
entropy T*S EENTRO = 0.01616894
eigenvalues EBANDS = -669.09455057
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52978044 eV
energy without entropy = -134.54594938 energy(sigma->0) = -134.53517009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5673998E-02 (-0.1333083E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4917595 magnetization
Broyden mixing:
rms(total) = 0.48053E-02 rms(broyden)= 0.48035E-02
rms(prec ) = 0.67696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
5.6130 2.6055 2.3332 1.4008 1.1055 1.1055 0.9829 1.0330 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3450.56695354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18008361
PAW double counting = 6579.98627407 -6482.03187305
entropy T*S EENTRO = 0.01693814
eigenvalues EBANDS = -668.40165830
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53545444 eV
energy without entropy = -134.55239258 energy(sigma->0) = -134.54110049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3369767E-02 (-0.3319567E-04)
number of electron 64.0000024 magnetization
augmentation part 0.4914343 magnetization
Broyden mixing:
rms(total) = 0.35490E-02 rms(broyden)= 0.35484E-02
rms(prec ) = 0.49546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9464
6.4761 3.0372 2.2897 2.1353 1.2386 1.2386 1.0824 1.0824 1.0004 0.9148
0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3450.81907078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17748303
PAW double counting = 6586.06173645 -6488.10858784
entropy T*S EENTRO = 0.01682833
eigenvalues EBANDS = -668.14894803
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53882421 eV
energy without entropy = -134.55565253 energy(sigma->0) = -134.54443365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2767318E-02 (-0.4257603E-04)
number of electron 64.0000024 magnetization
augmentation part 0.4912734 magnetization
Broyden mixing:
rms(total) = 0.12866E-02 rms(broyden)= 0.12854E-02
rms(prec ) = 0.22790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
7.2056 3.4711 2.3578 2.3578 1.0851 1.0851 1.2078 1.2078 1.1504 0.9609
0.9609 0.9522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3450.86485299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16747030
PAW double counting = 6589.12958863 -6491.17664703
entropy T*S EENTRO = 0.01653691
eigenvalues EBANDS = -668.09542196
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54159152 eV
energy without entropy = -134.55812843 energy(sigma->0) = -134.54710383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1247522E-02 (-0.1062059E-04)
number of electron 64.0000024 magnetization
augmentation part 0.4911179 magnetization
Broyden mixing:
rms(total) = 0.16646E-02 rms(broyden)= 0.16640E-02
rms(prec ) = 0.21516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0399
7.7730 3.6427 2.3730 2.3730 1.1121 1.1121 1.4546 1.4546 1.1931 1.1931
0.9566 0.9566 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3450.95015686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16749729
PAW double counting = 6588.90855687 -6490.95604759
entropy T*S EENTRO = 0.01658465
eigenvalues EBANDS = -668.01100804
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54283905 eV
energy without entropy = -134.55942369 energy(sigma->0) = -134.54836726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7932600E-03 (-0.4793690E-05)
number of electron 64.0000024 magnetization
augmentation part 0.4911036 magnetization
Broyden mixing:
rms(total) = 0.52192E-03 rms(broyden)= 0.52175E-03
rms(prec ) = 0.86857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1411
8.3551 4.4821 2.7736 2.5884 2.0957 1.1005 1.1005 1.1836 1.1836 1.1102
0.9387 1.0031 1.0300 1.0300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3450.97153350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16703837
PAW double counting = 6586.74314912 -6488.79036302
entropy T*S EENTRO = 0.01663310
eigenvalues EBANDS = -667.99029101
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54363231 eV
energy without entropy = -134.56026541 energy(sigma->0) = -134.54917667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3770089E-03 (-0.4804670E-05)
number of electron 64.0000024 magnetization
augmentation part 0.4912600 magnetization
Broyden mixing:
rms(total) = 0.90153E-03 rms(broyden)= 0.90125E-03
rms(prec ) = 0.10345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0708
8.3132 4.6028 2.7752 2.6068 2.0715 1.1272 1.1272 1.2483 1.2483 1.1327
1.1327 0.9580 0.9580 0.9057 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3450.94291901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16552674
PAW double counting = 6585.59200769 -6487.63891963
entropy T*S EENTRO = 0.01670720
eigenvalues EBANDS = -668.01814693
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54400932 eV
energy without entropy = -134.56071652 energy(sigma->0) = -134.54957838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.5993068E-04 (-0.9479134E-06)
number of electron 64.0000024 magnetization
augmentation part 0.4912245 magnetization
Broyden mixing:
rms(total) = 0.30570E-03 rms(broyden)= 0.30541E-03
rms(prec ) = 0.38637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0787
8.4655 5.0243 2.7590 2.6957 2.1091 1.4097 1.4097 1.1545 1.1545 1.2220
1.2220 0.9491 0.9491 0.9300 0.9300 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3450.95499309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16611671
PAW double counting = 6586.22131508 -6488.26814152
entropy T*S EENTRO = 0.01664823
eigenvalues EBANDS = -668.00674930
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54406925 eV
energy without entropy = -134.56071748 energy(sigma->0) = -134.54961866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4818563E-04 (-0.7637549E-06)
number of electron 64.0000024 magnetization
augmentation part 0.4911978 magnetization
Broyden mixing:
rms(total) = 0.34018E-03 rms(broyden)= 0.34004E-03
rms(prec ) = 0.39819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0847
8.6325 5.5605 2.8721 2.3371 2.2235 2.2235 1.0866 1.0866 1.1849 1.1849
1.0470 1.0470 1.2074 0.9544 0.9544 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3450.95691876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16614782
PAW double counting = 6586.45899766 -6488.50580959
entropy T*S EENTRO = 0.01661903
eigenvalues EBANDS = -668.00488823
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54411743 eV
energy without entropy = -134.56073647 energy(sigma->0) = -134.54965711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1944891E-04 (-0.1429613E-06)
number of electron 64.0000024 magnetization
augmentation part 0.4911897 magnetization
Broyden mixing:
rms(total) = 0.27202E-03 rms(broyden)= 0.27198E-03
rms(prec ) = 0.31382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1180
8.9014 6.0951 3.3963 2.4741 2.2248 2.1563 1.2368 1.2368 1.0960 1.0960
1.1729 1.1729 1.2054 0.9930 0.9930 0.9510 0.9510 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3450.95932789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16618424
PAW double counting = 6586.70232603 -6488.74926357
entropy T*S EENTRO = 0.01662470
eigenvalues EBANDS = -668.00241502
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54413688 eV
energy without entropy = -134.56076158 energy(sigma->0) = -134.54967845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1889676E-04 (-0.1946155E-06)
number of electron 64.0000024 magnetization
augmentation part 0.4911806 magnetization
Broyden mixing:
rms(total) = 0.84013E-04 rms(broyden)= 0.83922E-04
rms(prec ) = 0.10240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1043
9.0319 6.2226 3.5336 2.5790 2.2372 1.8243 1.3399 1.3399 1.5371 1.1254
1.1254 1.1837 1.1837 1.1694 0.9670 0.9670 0.8917 0.8611 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3450.96174379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16621045
PAW double counting = 6586.52191337 -6488.56887182
entropy T*S EENTRO = 0.01664085
eigenvalues EBANDS = -668.00003947
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54415578 eV
energy without entropy = -134.56079663 energy(sigma->0) = -134.54970273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5920115E-05 (-0.8925969E-07)
number of electron 64.0000024 magnetization
augmentation part 0.4911806 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.63574320
-Hartree energ DENC = -3450.95890601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16601655
PAW double counting = 6586.47016402 -6488.51709698
entropy T*S EENTRO = 0.01664933
eigenvalues EBANDS = -668.00272324
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54416170 eV
energy without entropy = -134.56081102 energy(sigma->0) = -134.54971147
--------------------------------------------------------------------------------------------------------
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 -72.3674 2 -71.9277 3 -72.1796 4 -93.2687 5 -92.9358
6 -93.0291 7 -92.7405 8 -92.6732 9 -92.6062 10 -80.1202
11 -40.1517 12 -40.0912 13 -40.1751 14 -40.0176 15 -40.0405
16 -40.1480 17 -40.2851 18 -40.1771 19 -44.4464 20 -39.6551
21 -39.6871 22 -39.9548 23 -39.8068 24 -39.8008 25 -39.7134
26 -39.7761 27 -39.7599 28 -42.8961 29 -42.7518
E-fermi : -5.0702 XC(G=0): -1.8721 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4744 2.00000
2 -20.3538 2.00000
3 -20.1222 2.00000
4 -19.5901 2.00000
5 -13.5088 2.00000
6 -13.0011 2.00000
7 -12.7525 2.00000
8 -12.6817 2.00000
9 -12.1560 2.00000
10 -11.3666 2.00000
11 -11.2053 2.00000
12 -10.7404 2.00000
13 -9.3800 2.00000
14 -9.2823 2.00000
15 -9.0697 2.00000
16 -8.8856 2.00000
17 -8.7100 2.00000
18 -8.4093 2.00000
19 -8.1762 2.00000
20 -8.0218 2.00000
21 -7.8000 2.00000
22 -7.6415 2.00000
23 -7.4204 2.00000
24 -7.3031 2.00000
25 -7.2540 2.00000
26 -7.2173 2.00000
27 -7.1432 2.00000
28 -6.9683 2.00000
29 -6.8664 2.00000
30 -5.8054 2.00000
31 -5.4634 2.01781
32 -5.2312 1.98259
33 -0.5880 -0.00000
34 -0.3146 -0.00000
35 -0.0572 -0.00000
36 0.0576 -0.00000
37 0.1719 -0.00000
38 0.4300 0.00000
39 0.5057 0.00000
40 0.6804 0.00000
41 0.7040 0.00000
42 0.7925 0.00000
43 0.8779 0.00000
44 0.9181 0.00000
45 1.0463 0.00000
46 1.1402 0.00000
47 1.1969 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4743 2.00000
2 -20.3538 2.00000
3 -20.1222 2.00000
4 -19.5901 2.00000
5 -13.5087 2.00000
6 -13.0011 2.00000
7 -12.7525 2.00000
8 -12.6816 2.00000
9 -12.1559 2.00000
10 -11.3663 2.00000
11 -11.2051 2.00000
12 -10.7403 2.00000
13 -9.3800 2.00000
14 -9.2822 2.00000
15 -9.0696 2.00000
16 -8.8855 2.00000
17 -8.7100 2.00000
18 -8.4092 2.00000
19 -8.1762 2.00000
20 -8.0218 2.00000
21 -7.8001 2.00000
22 -7.6415 2.00000
23 -7.4202 2.00000
24 -7.3030 2.00000
25 -7.2539 2.00000
26 -7.2171 2.00000
27 -7.1431 2.00000
28 -6.9681 2.00000
29 -6.8664 2.00000
30 -5.8052 2.00000
31 -5.4631 2.01790
32 -5.2310 1.98213
33 -0.5941 -0.00000
34 -0.2316 -0.00000
35 -0.0452 -0.00000
36 0.0965 -0.00000
37 0.1317 -0.00000
38 0.4485 0.00000
39 0.4880 0.00000
40 0.6846 0.00000
41 0.7589 0.00000
42 0.7986 0.00000
43 0.8901 0.00000
44 0.9094 0.00000
45 0.9727 0.00000
46 1.0215 0.00000
47 1.1205 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4743 2.00000
2 -20.3537 2.00000
3 -20.1222 2.00000
4 -19.5901 2.00000
5 -13.5087 2.00000
6 -13.0011 2.00000
7 -12.7525 2.00000
8 -12.6816 2.00000
9 -12.1559 2.00000
10 -11.3664 2.00000
11 -11.2052 2.00000
12 -10.7403 2.00000
13 -9.3799 2.00000
14 -9.2822 2.00000
15 -9.0696 2.00000
16 -8.8854 2.00000
17 -8.7100 2.00000
18 -8.4092 2.00000
19 -8.1762 2.00000
20 -8.0218 2.00000
21 -7.7999 2.00000
22 -7.6415 2.00000
23 -7.4203 2.00000
24 -7.3031 2.00000
25 -7.2540 2.00000
26 -7.2174 2.00000
27 -7.1432 2.00000
28 -6.9683 2.00000
29 -6.8663 2.00000
30 -5.8049 2.00000
31 -5.4629 2.01798
32 -5.2310 1.98200
33 -0.5955 -0.00000
34 -0.2998 -0.00000
35 0.0034 -0.00000
36 0.0990 -0.00000
37 0.1944 -0.00000
38 0.3723 0.00000
39 0.5392 0.00000
40 0.5899 0.00000
41 0.7185 0.00000
42 0.7246 0.00000
43 0.8697 0.00000
44 0.9985 0.00000
45 1.0252 0.00000
46 1.1444 0.00000
47 1.1681 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4742 2.00000
2 -20.3537 2.00000
3 -20.1222 2.00000
4 -19.5900 2.00000
5 -13.5086 2.00000
6 -13.0011 2.00000
7 -12.7523 2.00000
8 -12.6816 2.00000
9 -12.1559 2.00000
10 -11.3662 2.00000
11 -11.2050 2.00000
12 -10.7401 2.00000
13 -9.3799 2.00000
14 -9.2820 2.00000
15 -9.0696 2.00000
16 -8.8854 2.00000
17 -8.7099 2.00000
18 -8.4092 2.00000
19 -8.1760 2.00000
20 -8.0217 2.00000
21 -7.8001 2.00000
22 -7.6415 2.00000
23 -7.4202 2.00000
24 -7.3029 2.00000
25 -7.2539 2.00000
26 -7.2173 2.00000
27 -7.1432 2.00000
28 -6.9682 2.00000
29 -6.8663 2.00000
30 -5.8050 2.00000
31 -5.4628 2.01800
32 -5.2308 1.98157
33 -0.6005 -0.00000
34 -0.2314 -0.00000
35 0.0033 -0.00000
36 0.1337 -0.00000
37 0.2105 -0.00000
38 0.4209 0.00000
39 0.4967 0.00000
40 0.6057 0.00000
41 0.7076 0.00000
42 0.8215 0.00000
43 0.8608 0.00000
44 0.9416 0.00000
45 1.0128 0.00000
46 1.0181 0.00000
47 1.0736 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
13.792 16.558 -0.000 -0.000 -0.000 0.001 0.000 -0.000
16.558 19.882 -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 -0.009 -0.004 -9.787 -0.013
-0.000 -0.000 -0.001 -0.009 -7.142 -0.001 -0.013 -9.863
0.001 0.001 -9.863 -0.004 -0.001 -12.963 -0.006 -0.002
0.000 0.000 -0.004 -9.787 -0.013 -0.006 -12.845 -0.021
-0.000 -0.000 -0.001 -0.013 -9.863 -0.002 -0.021 -12.963
total augmentation occupancy for first ion, spin component: 1
7.509 -3.434 -0.020 -0.002 0.016 0.004 -0.001 -0.006
-3.434 1.648 0.029 0.006 -0.010 -0.004 0.001 0.004
-0.020 0.029 2.359 0.014 0.023 -0.432 -0.008 -0.006
-0.002 0.006 0.014 2.058 0.054 -0.008 -0.243 -0.033
0.016 -0.010 0.023 0.054 2.351 -0.006 -0.033 -0.430
0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2164.96271 -221.91312 -232.41573 204.54562 -66.01248 14.00109
Hartree 2506.73648 487.18735 457.03773 111.14939 -51.00823 5.89769
E(xc) -230.17668 -230.84339 -230.77259 0.20333 -0.02245 0.11905
Local -5311.60605 -919.45857 -878.37103 -312.13159 117.52288 -14.71805
n-local 108.81566 106.69750 104.45669 1.31671 0.65556 0.31454
augment -20.34462 -20.08736 -20.90997 0.08079 0.22168 -0.27343
Kinetic 772.85267 789.55557 792.25646 -5.00463 -1.35557 -5.28816
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2905344 -3.3927318 -3.2491502 0.1596062 0.0013912 0.0527302
in kB -2.4407498 -2.5165546 -2.4100531 0.1183877 0.0010319 0.0391126
external PRESSURE = -2.4557859 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
-----------------------------------------------------------------------------------------------
0.441E+02 0.221E+02 -.176E+02 -.441E+02 -.207E+02 0.180E+02 0.835E-02 -.141E+01 -.350E+00 -.511E-04 0.355E-04 -.221E-04
-.408E+02 -.891E+01 -.271E+02 0.400E+02 0.944E+01 0.259E+02 0.815E+00 -.519E+00 0.116E+01 0.165E-04 0.192E-03 -.469E-06
0.488E+02 0.374E+02 0.618E+02 -.422E+02 -.376E+02 -.552E+02 -.667E+01 0.267E+00 -.655E+01 0.249E-04 -.424E-04 -.349E-04
0.168E+02 -.935E+02 -.990E+02 -.174E+02 0.946E+02 0.101E+03 0.607E+00 -.110E+01 -.243E+01 -.564E-04 0.100E-03 -.547E-06
0.106E+03 -.486E+01 0.217E+02 -.109E+03 0.523E+01 -.220E+02 0.248E+01 -.379E+00 0.283E+00 -.913E-04 0.470E-04 -.200E-04
-.203E+02 0.136E+03 -.131E+02 0.209E+02 -.138E+03 0.132E+02 -.596E+00 0.208E+01 -.183E+00 0.689E-05 -.131E-03 0.322E-04
-.600E+02 0.138E+01 0.120E+03 0.599E+02 -.175E+01 -.122E+03 0.143E+00 0.409E+00 0.219E+01 -.730E-04 0.433E-04 -.260E-03
-.939E+02 -.601E+02 -.345E+02 0.958E+02 0.606E+02 0.347E+02 -.187E+01 -.565E+00 -.188E+00 0.257E-03 0.105E-03 0.661E-04
0.390E+02 0.481E+02 -.124E+03 -.396E+02 -.488E+02 0.126E+03 0.576E+00 0.621E+00 -.233E+01 -.114E-03 -.888E-04 0.244E-03
-.999E+02 -.983E+02 0.792E+02 0.135E+03 0.920E+02 -.661E+02 -.350E+02 0.625E+01 -.130E+02 -.754E-04 0.157E-03 -.266E-03
0.206E+02 -.459E+02 -.138E+02 -.225E+02 0.485E+02 0.141E+02 0.184E+01 -.251E+01 -.362E+00 -.249E-04 0.200E-04 0.695E-05
-.189E+02 -.732E+01 -.462E+02 0.208E+02 0.684E+01 0.487E+02 -.190E+01 0.477E+00 -.252E+01 -.469E-05 0.170E-04 0.179E-04
0.195E+02 -.374E+02 0.419E+01 -.203E+02 0.404E+02 -.427E+01 0.790E+00 -.299E+01 0.644E-01 -.164E-05 0.123E-04 -.374E-05
0.212E+02 0.177E+02 -.264E+02 -.228E+02 -.191E+02 0.286E+02 0.161E+01 0.142E+01 -.223E+01 -.897E-05 0.904E-06 0.952E-05
0.178E+02 0.154E+02 0.376E+02 -.185E+02 -.167E+02 -.403E+02 0.781E+00 0.129E+01 0.267E+01 -.144E-04 0.583E-05 0.560E-05
-.161E+02 0.270E+02 0.284E+02 0.180E+02 -.275E+02 -.307E+02 -.191E+01 0.513E+00 0.234E+01 -.626E-05 -.256E-04 0.108E-05
0.218E+02 0.409E+02 0.620E+00 -.241E+02 -.429E+02 -.797E+00 0.232E+01 0.202E+01 0.184E+00 0.534E-05 -.129E-04 0.107E-04
-.144E+02 0.232E+02 -.362E+02 0.160E+02 -.237E+02 0.388E+02 -.154E+01 0.451E+00 -.265E+01 -.128E-05 -.382E-04 0.169E-04
0.250E+02 -.384E+02 0.959E+02 -.278E+02 0.406E+02 -.103E+03 0.275E+01 -.225E+01 0.745E+01 -.162E-04 0.175E-04 -.877E-05
-.124E+02 -.340E+02 0.357E+02 0.131E+02 0.365E+02 -.373E+02 -.758E+00 -.251E+01 0.157E+01 0.193E-04 0.382E-05 -.313E-04
-.214E+02 0.354E+02 0.313E+02 0.227E+02 -.379E+02 -.326E+02 -.127E+01 0.244E+01 0.135E+01 0.128E-04 0.163E-04 -.367E-04
-.214E+02 -.157E+02 0.283E+02 0.228E+02 0.162E+02 -.309E+02 -.138E+01 -.573E+00 0.265E+01 0.248E-04 0.770E-05 -.663E-05
-.242E+02 0.172E+02 -.260E+02 0.259E+02 -.191E+02 0.277E+02 -.179E+01 0.186E+01 -.165E+01 0.288E-04 0.129E-04 0.128E-04
-.582E+01 -.398E+02 -.226E+02 0.555E+01 0.425E+02 0.241E+02 0.258E+00 -.263E+01 -.152E+01 0.266E-04 -.169E-05 0.249E-04
0.263E+02 -.156E+02 -.266E+02 -.289E+02 0.172E+02 0.271E+02 0.257E+01 -.161E+01 -.441E+00 -.115E-04 0.314E-05 0.364E-04
-.133E+02 0.364E+01 -.446E+02 0.150E+02 -.340E+01 0.471E+02 -.168E+01 -.238E+00 -.250E+01 -.483E-05 -.473E-05 0.473E-04
0.796E+01 0.444E+02 -.138E+02 -.870E+01 -.473E+02 0.134E+02 0.750E+00 0.294E+01 0.367E+00 -.208E-04 0.576E-05 0.415E-04
0.307E+02 0.715E+02 0.390E+02 -.335E+02 -.777E+02 -.417E+02 0.273E+01 0.616E+01 0.273E+01 0.287E-04 0.638E-04 0.194E-04
0.473E+02 -.466E+02 0.295E+01 -.524E+02 0.516E+02 -.206E+01 0.510E+01 -.508E+01 -.891E+00 0.638E-04 -.538E-04 -.160E-04
-----------------------------------------------------------------------------------------------
0.303E+02 -.484E+01 0.148E+02 0.142E-13 0.213E-13 -.595E-13 -.302E+02 0.484E+01 -.148E+02 -.612E-04 0.469E-03 -.115E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.93633 5.75770 6.26991 -0.001338 -0.023486 -0.007578
11.55011 5.69173 6.57940 -0.014985 0.006146 -0.031137
9.27178 5.17987 4.98191 -0.073101 0.035408 0.008034
4.96928 7.13547 6.51142 0.041659 0.000551 -0.093832
2.21006 5.88458 5.97816 0.011348 -0.007124 0.013823
4.61041 4.13577 6.32903 -0.011358 0.013264 -0.007915
10.96007 5.48208 4.94446 0.036492 0.035717 -0.002658
13.09720 6.42554 6.90620 0.002293 -0.006222 0.039835
10.58507 5.08271 7.90585 -0.007089 -0.013215 0.015902
6.06784 7.36441 5.27600 -0.040498 -0.012901 0.039867
4.08761 8.32642 6.67533 0.004786 0.008003 -0.000064
5.85076 6.90510 7.68351 0.031754 -0.009004 0.037369
1.84375 7.32998 5.94608 0.004133 0.007472 -0.006447
1.44481 5.19611 7.05902 0.013972 0.002599 -0.007683
1.84121 5.25190 4.67554 0.004233 -0.001926 -0.010992
5.54334 3.88645 5.18905 0.005551 -0.005986 -0.003110
3.47145 3.17374 6.23659 0.002842 0.000442 0.006648
5.35358 3.92140 7.60475 0.012511 -0.001257 0.011584
5.71593 7.62774 4.40957 0.020873 -0.012022 0.014891
11.33465 6.71610 4.18575 -0.007523 -0.016836 0.010133
11.57218 4.28646 4.28973 -0.003895 -0.011589 -0.004251
13.77158 6.69543 5.59877 0.003840 0.001438 -0.011713
13.96887 5.51674 7.71122 -0.028965 0.009549 -0.002525
12.96774 7.71563 7.65200 -0.006020 0.002854 -0.004778
9.33523 5.86971 8.12303 -0.007042 -0.001193 -0.001544
11.43512 5.21346 9.13256 -0.007266 0.001993 -0.004753
10.22330 3.64441 7.72556 0.003625 0.008079 0.001923
8.88954 4.32318 4.59490 -0.014507 0.003191 -0.002586
8.55767 5.89580 5.10172 0.023673 -0.013946 0.003559
-----------------------------------------------------------------------------------
total drift: 0.009831 0.006040 0.001888
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5441616974 eV
energy without entropy= -134.5608110231 energy(sigma->0) = -134.54971147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 3.169
2 0.969 2.199 0.006 3.174
3 0.956 2.251 0.013 3.220
4 0.681 0.970 0.261 1.912
5 0.693 0.988 0.167 1.848
6 0.693 0.993 0.164 1.849
7 0.679 0.982 0.241 1.901
8 0.691 0.992 0.170 1.853
9 0.690 0.987 0.169 1.846
10 1.246 2.938 0.010 4.195
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
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 0.151
19 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 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 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 11.15 15.52 1.21 27.87
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): 148.537
User time (sec): 147.390
System time (sec): 1.148
Elapsed time (sec): 148.825
Maximum memory used (kb): 1206852.
Average memory used (kb): N/A
Minor page faults: 162681
Major page faults: 0
Voluntary context switches: 3408