./neb0_image01_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 22:27:58
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 0.257 0.484 0.523- 4 1.74 5 1.75 6 1.76
2 0.775 0.470 0.548- 8 1.74 9 1.75 7 1.75
3 0.624 0.427 0.415- 28 1.01 29 1.02 7 1.72
4 0.325 0.599 0.543- 12 1.48 11 1.49 10 1.67 1 1.74
5 0.142 0.495 0.499- 13 1.49 14 1.49 15 1.49 1 1.75
6 0.301 0.349 0.528- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.736 0.453 0.412- 21 1.49 20 1.50 3 1.72 2 1.75
8 0.879 0.531 0.575- 23 1.49 22 1.50 24 1.50 2 1.74
9 0.711 0.419 0.658- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.399 0.618 0.440- 19 0.97 4 1.67
11 0.267 0.698 0.557- 4 1.49
12 0.384 0.580 0.641- 4 1.48
13 0.117 0.615 0.496- 5 1.49
14 0.091 0.437 0.589- 5 1.49
15 0.117 0.442 0.390- 5 1.49
16 0.364 0.328 0.433- 6 1.49
17 0.226 0.269 0.520- 6 1.49
18 0.351 0.331 0.634- 6 1.49
19 0.375 0.640 0.368- 10 0.97
20 0.761 0.556 0.348- 7 1.50
21 0.777 0.353 0.357- 7 1.49
22 0.924 0.554 0.466- 8 1.50
23 0.936 0.456 0.642- 8 1.49
24 0.870 0.639 0.637- 8 1.50
25 0.628 0.485 0.676- 9 1.49
26 0.768 0.430 0.761- 9 1.50
27 0.687 0.300 0.643- 9 1.49
28 0.598 0.356 0.382- 3 1.01
29 0.576 0.487 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)
0.256577010 0.484227650 0.522937760
0.775420330 0.470238300 0.547751300
0.623646550 0.427451560 0.414678150
0.325371400 0.599056260 0.543114350
0.141533700 0.494840030 0.498579510
0.301473440 0.349073770 0.527908200
0.736180190 0.452717930 0.411503580
0.878533890 0.531326290 0.575111640
0.711219680 0.419436120 0.658389660
0.398534390 0.618126170 0.440134860
0.266548600 0.698253660 0.556839630
0.384086940 0.579860340 0.640813210
0.117032700 0.615271260 0.496066810
0.090789640 0.437360850 0.588721180
0.116792630 0.442113970 0.390098440
0.363646350 0.328246230 0.432911360
0.225524710 0.268932420 0.520267490
0.350969820 0.331229230 0.634251070
0.375075210 0.640101720 0.367940800
0.761173730 0.555570870 0.348299670
0.776982000 0.353071800 0.356978540
0.923636970 0.553681430 0.466258890
0.936380810 0.455538090 0.642405270
0.870053930 0.638927930 0.637110790
0.627904960 0.485022260 0.676432260
0.767936330 0.430380990 0.760580050
0.687134210 0.299598590 0.643320240
0.598134320 0.356116050 0.382351150
0.576139520 0.487196570 0.424664710
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)
0.25657701 0.48422765 0.52293776
0.77542033 0.47023830 0.54775130
0.62364655 0.42745156 0.41467815
0.32537140 0.59905626 0.54311435
0.14153370 0.49484003 0.49857951
0.30147344 0.34907377 0.52790820
0.73618019 0.45271793 0.41150358
0.87853389 0.53132629 0.57511164
0.71121968 0.41943612 0.65838966
0.39853439 0.61812617 0.44013486
0.26654860 0.69825366 0.55683963
0.38408694 0.57986034 0.64081321
0.11703270 0.61527126 0.49606681
0.09078964 0.43736085 0.58872118
0.11679263 0.44211397 0.39009844
0.36364635 0.32824623 0.43291136
0.22552471 0.26893242 0.52026749
0.35096982 0.33122923 0.63425107
0.37507521 0.64010172 0.36794080
0.76117373 0.55557087 0.34829967
0.77698200 0.35307180 0.35697854
0.92363697 0.55368143 0.46625889
0.93638081 0.45553809 0.64240527
0.87005393 0.63892793 0.63711079
0.62790496 0.48502226 0.67643226
0.76793633 0.43038099 0.76058005
0.68713421 0.29959859 0.64332024
0.59813432 0.35611605 0.38235115
0.57613952 0.48719657 0.42466471
position of ions in cartesian coordinates (Angst):
3.84865515 5.81073180 6.27525312
11.63130495 5.64285960 6.57301560
9.35469825 5.12941872 4.97613780
4.88057100 7.18867512 6.51737220
2.12300550 5.93808036 5.98295412
4.52210160 4.18888524 6.33489840
11.04270285 5.43261516 4.93804296
13.17800835 6.37591548 6.90133968
10.66829520 5.03323344 7.90067592
5.97801585 7.41751404 5.28161832
3.99822900 8.37904392 6.68207556
5.76130410 6.95832408 7.68975852
1.75549050 7.38325512 5.95280172
1.36184460 5.24833020 7.06465416
1.75188945 5.30536764 4.68118128
5.45469525 3.93895476 5.19493632
3.38287065 3.22718904 6.24320988
5.26454730 3.97475076 7.61101284
5.62612815 7.68122064 4.41528960
11.41760595 6.66685044 4.17959604
11.65473000 4.23686160 4.28374248
13.85455455 6.64417716 5.59510668
14.04571215 5.46645708 7.70886324
13.05080895 7.66713516 7.64532948
9.41857440 5.82026712 8.11718712
11.51904495 5.16457188 9.12696060
10.30701315 3.59518308 7.71984288
8.97201480 4.27339260 4.58821380
8.64209280 5.84635884 5.09597652
--------------------------------------------------------------------------------------------------------
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 411357. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3190. 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 2430
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) : 0.4041478E+03 (-0.1592227E+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 = 1693.69703609
-Hartree energ DENC = -3207.08052227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54062471
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01418102
eigenvalues EBANDS = -342.66050968
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.14782938 eV
energy without entropy = 404.16201040 energy(sigma->0) = 404.15255638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 587
total energy-change (2. order) :-0.4167193E+03 (-0.3985341E+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 = 1693.69703609
-Hartree energ DENC = -3207.08052227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54062471
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01106771
eigenvalues EBANDS = -759.40507822
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.57149044 eV
energy without entropy = -12.58255814 energy(sigma->0) = -12.57517967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1262200E+03 (-0.1254417E+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 = 1693.69703609
-Hartree energ DENC = -3207.08052227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54062471
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01501709
eigenvalues EBANDS = -885.62907447
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.79153730 eV
energy without entropy = -138.80655439 energy(sigma->0) = -138.79654300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1012124E+02 (-0.1009369E+02)
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 = 1693.69703609
-Hartree energ DENC = -3207.08052227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54062471
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01768375
eigenvalues EBANDS = -895.75298189
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.91277807 eV
energy without entropy = -148.93046182 energy(sigma->0) = -148.91867265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2968664E+00 (-0.2967326E+00)
number of electron 64.0000012 magnetization
augmentation part 1.0294178 magnetization
Broyden mixing:
rms(total) = 0.24796E+01 rms(broyden)= 0.24784E+01
rms(prec ) = 0.27940E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3207.08052227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54062471
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01801185
eigenvalues EBANDS = -896.05017642
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.20964450 eV
energy without entropy = -149.22765635 energy(sigma->0) = -149.21564845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1246683E+02 (-0.3726739E+01)
number of electron 64.0000012 magnetization
augmentation part 0.5871429 magnetization
Broyden mixing:
rms(total) = 0.13113E+01 rms(broyden)= 0.13111E+01
rms(prec ) = 0.14036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
1.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3321.02885146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.39522680
PAW double counting = 3167.68151198 -3068.98349095
entropy T*S EENTRO = 0.02551240
eigenvalues EBANDS = -776.17575529
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.74281900 eV
energy without entropy = -136.76833140 energy(sigma->0) = -136.75132313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1433492E+01 (-0.5061456E+00)
number of electron 64.0000013 magnetization
augmentation part 0.4594890 magnetization
Broyden mixing:
rms(total) = 0.60225E+00 rms(broyden)= 0.60202E+00
rms(prec ) = 0.66440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
1.3247 1.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3365.81682948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.17675418
PAW double counting = 5325.78332425 -5227.57264228
entropy T*S EENTRO = 0.02317826
eigenvalues EBANDS = -733.24613936
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.30932692 eV
energy without entropy = -135.33250518 energy(sigma->0) = -135.31705301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6261548E+00 (-0.9136208E-01)
number of electron 64.0000013 magnetization
augmentation part 0.4914854 magnetization
Broyden mixing:
rms(total) = 0.21130E+00 rms(broyden)= 0.21128E+00
rms(prec ) = 0.25174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
2.2332 1.1192 1.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3385.74479362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.97703979
PAW double counting = 6196.19546578 -6098.17432607
entropy T*S EENTRO = 0.01967603
eigenvalues EBANDS = -714.29926155
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.68317212 eV
energy without entropy = -134.70284815 energy(sigma->0) = -134.68973079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1581816E+00 (-0.3026352E-01)
number of electron 64.0000013 magnetization
augmentation part 0.4972564 magnetization
Broyden mixing:
rms(total) = 0.59541E-01 rms(broyden)= 0.59492E-01
rms(prec ) = 0.94439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
2.2090 1.1585 1.1585 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3407.63645921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.50813720
PAW double counting = 6664.91518385 -6567.03348595
entropy T*S EENTRO = 0.01722644
eigenvalues EBANDS = -693.63862037
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52499051 eV
energy without entropy = -134.54221695 energy(sigma->0) = -134.53073266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1927875E-01 (-0.5069156E-02)
number of electron 64.0000013 magnetization
augmentation part 0.4911231 magnetization
Broyden mixing:
rms(total) = 0.39405E-01 rms(broyden)= 0.39389E-01
rms(prec ) = 0.66778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
2.0460 2.0460 0.9609 1.1767 1.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3414.84800548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.78489496
PAW double counting = 6659.60430301 -6561.71389881
entropy T*S EENTRO = 0.01558097
eigenvalues EBANDS = -686.69161393
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50571176 eV
energy without entropy = -134.52129273 energy(sigma->0) = -134.51090542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8240743E-02 (-0.9659713E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4904130 magnetization
Broyden mixing:
rms(total) = 0.18127E-01 rms(broyden)= 0.18124E-01
rms(prec ) = 0.42159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
2.4302 2.4302 1.0312 1.0312 1.1293 1.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3420.32774340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.93500112
PAW double counting = 6621.93567099 -6524.01168454
entropy T*S EENTRO = 0.01598188
eigenvalues EBANDS = -681.38772459
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49747102 eV
energy without entropy = -134.51345290 energy(sigma->0) = -134.50279831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3844546E-02 (-0.6964212E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4904442 magnetization
Broyden mixing:
rms(total) = 0.12304E-01 rms(broyden)= 0.12302E-01
rms(prec ) = 0.27612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
3.0010 2.5029 0.9181 1.1810 1.1810 1.1945 1.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3426.31699576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.12636243
PAW double counting = 6609.65102019 -6511.71239230
entropy T*S EENTRO = 0.01621907
eigenvalues EBANDS = -675.60086762
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49362647 eV
energy without entropy = -134.50984554 energy(sigma->0) = -134.49903283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.3166358E-02 (-0.2832861E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4905812 magnetization
Broyden mixing:
rms(total) = 0.83565E-02 rms(broyden)= 0.83554E-02
rms(prec ) = 0.17179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8062
4.2633 2.3913 2.3913 1.1329 1.1329 0.9495 1.0942 1.0942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3429.99608893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17954208
PAW double counting = 6586.53858940 -6488.58677920
entropy T*S EENTRO = 0.01574238
eigenvalues EBANDS = -671.99082609
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49679283 eV
energy without entropy = -134.51253521 energy(sigma->0) = -134.50204029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7730028E-02 (-0.2756425E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4910722 magnetization
Broyden mixing:
rms(total) = 0.51343E-02 rms(broyden)= 0.51328E-02
rms(prec ) = 0.83858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
4.9967 2.6920 2.2859 1.1587 1.1587 1.2891 1.2891 0.9793 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3433.26604214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22240372
PAW double counting = 6587.75225485 -6489.79855129
entropy T*S EENTRO = 0.01543585
eigenvalues EBANDS = -668.77305136
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50452286 eV
energy without entropy = -134.51995871 energy(sigma->0) = -134.50966814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6313471E-02 (-0.9269231E-04)
number of electron 64.0000013 magnetization
augmentation part 0.4916738 magnetization
Broyden mixing:
rms(total) = 0.38319E-02 rms(broyden)= 0.38308E-02
rms(prec ) = 0.56575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
5.9022 2.7513 2.2825 1.9857 1.1349 1.1349 1.0833 1.0833 0.9538 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3433.73975579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20690024
PAW double counting = 6588.22016038 -6490.26788099
entropy T*S EENTRO = 0.01592481
eigenvalues EBANDS = -668.28921249
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51083633 eV
energy without entropy = -134.52676114 energy(sigma->0) = -134.51614460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3354805E-02 (-0.3590543E-04)
number of electron 64.0000013 magnetization
augmentation part 0.4912746 magnetization
Broyden mixing:
rms(total) = 0.28347E-02 rms(broyden)= 0.28340E-02
rms(prec ) = 0.40573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9784
6.6630 3.0572 2.2099 2.2099 1.2769 1.2769 1.1235 1.1235 0.9553 0.9333
0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3434.02493927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20476813
PAW double counting = 6593.77625191 -6495.82547482
entropy T*S EENTRO = 0.01596003
eigenvalues EBANDS = -668.00378463
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51419113 eV
energy without entropy = -134.53015116 energy(sigma->0) = -134.51951114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1764391E-02 (-0.2598493E-04)
number of electron 64.0000013 magnetization
augmentation part 0.4911568 magnetization
Broyden mixing:
rms(total) = 0.12876E-02 rms(broyden)= 0.12868E-02
rms(prec ) = 0.22086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0123
7.1612 3.5060 2.3546 2.3546 1.1119 1.1119 1.2479 1.2479 1.2665 0.9773
0.9039 0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3434.03020606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19846355
PAW double counting = 6595.76848250 -6497.81736754
entropy T*S EENTRO = 0.01566062
eigenvalues EBANDS = -667.99401610
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51595552 eV
energy without entropy = -134.53161614 energy(sigma->0) = -134.52117573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1263714E-02 (-0.1171612E-04)
number of electron 64.0000013 magnetization
augmentation part 0.4910567 magnetization
Broyden mixing:
rms(total) = 0.17901E-02 rms(broyden)= 0.17897E-02
rms(prec ) = 0.22135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0185
7.6605 3.6184 2.3501 2.3501 1.8975 1.1446 1.1446 1.1689 0.9205 0.9750
0.9750 1.0176 1.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3434.10877800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19868329
PAW double counting = 6596.35625215 -6498.40556068
entropy T*S EENTRO = 0.01571337
eigenvalues EBANDS = -667.91655689
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51721924 eV
energy without entropy = -134.53293261 energy(sigma->0) = -134.52245703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4970845E-03 (-0.1976577E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4910157 magnetization
Broyden mixing:
rms(total) = 0.99808E-03 rms(broyden)= 0.99802E-03
rms(prec ) = 0.13315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1477
8.3492 4.5084 2.7034 2.6253 2.0428 1.3728 1.1116 1.1116 1.1572 1.1572
0.9250 1.0456 0.9791 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3434.12324060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19837838
PAW double counting = 6595.18832917 -6497.23750415
entropy T*S EENTRO = 0.01575265
eigenvalues EBANDS = -667.90245930
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51771632 eV
energy without entropy = -134.53346897 energy(sigma->0) = -134.52296721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.4732859E-03 (-0.9687435E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4911763 magnetization
Broyden mixing:
rms(total) = 0.10533E-02 rms(broyden)= 0.10529E-02
rms(prec ) = 0.12177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0557
8.3850 4.6568 2.7916 2.4848 1.9082 1.3408 1.3408 1.0848 1.0848 1.1124
1.1124 0.9229 0.9935 0.9935 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3434.09846110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19665774
PAW double counting = 6593.69028659 -6495.73924250
entropy T*S EENTRO = 0.01588256
eigenvalues EBANDS = -667.92634043
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51818961 eV
energy without entropy = -134.53407217 energy(sigma->0) = -134.52348380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2677969E-04 (-0.1105642E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4911573 magnetization
Broyden mixing:
rms(total) = 0.81112E-03 rms(broyden)= 0.81095E-03
rms(prec ) = 0.93019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0442
8.3779 4.7578 2.6621 2.6621 1.7667 1.7667 1.2783 1.2783 1.1460 1.1460
1.2850 0.9782 0.9782 0.9213 0.8515 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3434.10776936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19712248
PAW double counting = 6594.07867004 -6496.12762824
entropy T*S EENTRO = 0.01584259
eigenvalues EBANDS = -667.91748143
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51821639 eV
energy without entropy = -134.53405898 energy(sigma->0) = -134.52349725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.6937899E-04 (-0.2565425E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4910833 magnetization
Broyden mixing:
rms(total) = 0.42090E-03 rms(broyden)= 0.42050E-03
rms(prec ) = 0.49862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1051
8.5801 5.6466 2.8142 2.8142 2.2128 2.2128 1.1740 1.1740 1.1504 1.1504
1.1542 1.0096 1.0096 0.9515 0.9515 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3434.11123507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19705817
PAW double counting = 6594.12697258 -6496.17573259
entropy T*S EENTRO = 0.01575877
eigenvalues EBANDS = -667.91413515
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51828577 eV
energy without entropy = -134.53404454 energy(sigma->0) = -134.52353869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2808809E-04 (-0.3836423E-06)
number of electron 64.0000013 magnetization
augmentation part 0.4910994 magnetization
Broyden mixing:
rms(total) = 0.30527E-03 rms(broyden)= 0.30516E-03
rms(prec ) = 0.34639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0878
8.8706 5.9788 3.1807 2.5403 2.3573 2.0981 1.1260 1.1260 1.1004 1.1004
1.1669 1.1669 1.1409 0.9691 0.9691 0.9362 0.8763 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3434.10981838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19704685
PAW double counting = 6594.10759101 -6496.15642107
entropy T*S EENTRO = 0.01577313
eigenvalues EBANDS = -667.91551292
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51831386 eV
energy without entropy = -134.53408699 energy(sigma->0) = -134.52357157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.8156851E-05 (-0.1409190E-06)
number of electron 64.0000013 magnetization
augmentation part 0.4910994 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.69703609
-Hartree energ DENC = -3434.11243476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19717097
PAW double counting = 6594.16993182 -6496.21880647
entropy T*S EENTRO = 0.01577913
eigenvalues EBANDS = -667.91299023
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51832201 eV
energy without entropy = -134.53410114 energy(sigma->0) = -134.52358172
--------------------------------------------------------------------------------------------------------
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 -72.3470 2 -71.9351 3 -72.2122 4 -93.2459 5 -92.9147
6 -93.0145 7 -92.7564 8 -92.6802 9 -92.6156 10 -80.0845
11 -40.1329 12 -40.0766 13 -40.1650 14 -40.0036 15 -40.0301
16 -40.1328 17 -40.2715 18 -40.1669 19 -44.4159 20 -39.6668
21 -39.7012 22 -39.9800 23 -39.8118 24 -39.8102 25 -39.7242
26 -39.7874 27 -39.7701 28 -42.9239 29 -42.8041
E-fermi : -5.0783 XC(G=0): -1.8693 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4408 2.00000
2 -20.3829 2.00000
3 -20.1059 2.00000
4 -19.6057 2.00000
5 -13.4864 2.00000
6 -12.9936 2.00000
7 -12.7692 2.00000
8 -12.6929 2.00000
9 -12.1376 2.00000
10 -11.3954 2.00000
11 -11.2277 2.00000
12 -10.7208 2.00000
13 -9.3925 2.00000
14 -9.2795 2.00000
15 -9.0578 2.00000
16 -8.8892 2.00000
17 -8.6869 2.00000
18 -8.4278 2.00000
19 -8.1528 2.00000
20 -8.0365 2.00000
21 -7.7886 2.00000
22 -7.6424 2.00000
23 -7.4172 2.00000
24 -7.3041 2.00000
25 -7.2639 2.00000
26 -7.2081 2.00000
27 -7.1276 2.00000
28 -6.9739 2.00000
29 -6.8386 2.00000
30 -5.7852 2.00001
31 -5.4857 2.01417
32 -5.2407 1.98622
33 -0.5785 -0.00000
34 -0.3041 -0.00000
35 -0.0472 -0.00000
36 0.0501 -0.00000
37 0.1513 -0.00000
38 0.4374 0.00000
39 0.5080 0.00000
40 0.6753 0.00000
41 0.7073 0.00000
42 0.7966 0.00000
43 0.8735 0.00000
44 0.9310 0.00000
45 1.0511 0.00000
46 1.1510 0.00000
47 1.1981 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4406 2.00000
2 -20.3829 2.00000
3 -20.1058 2.00000
4 -19.6057 2.00000
5 -13.4863 2.00000
6 -12.9936 2.00000
7 -12.7692 2.00000
8 -12.6928 2.00000
9 -12.1374 2.00000
10 -11.3951 2.00000
11 -11.2276 2.00000
12 -10.7206 2.00000
13 -9.3924 2.00000
14 -9.2794 2.00000
15 -9.0578 2.00000
16 -8.8891 2.00000
17 -8.6867 2.00000
18 -8.4278 2.00000
19 -8.1527 2.00000
20 -8.0365 2.00000
21 -7.7887 2.00000
22 -7.6425 2.00000
23 -7.4170 2.00000
24 -7.3040 2.00000
25 -7.2639 2.00000
26 -7.2079 2.00000
27 -7.1274 2.00000
28 -6.9737 2.00000
29 -6.8386 2.00000
30 -5.7850 2.00001
31 -5.4854 2.01424
32 -5.2406 1.98578
33 -0.5836 -0.00000
34 -0.2229 -0.00000
35 -0.0391 -0.00000
36 0.0855 -0.00000
37 0.1297 -0.00000
38 0.4488 0.00000
39 0.4900 0.00000
40 0.6754 0.00000
41 0.7505 0.00000
42 0.7991 0.00000
43 0.8948 0.00000
44 0.9230 0.00000
45 0.9754 0.00000
46 1.0231 0.00000
47 1.1176 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4407 2.00000
2 -20.3829 2.00000
3 -20.1058 2.00000
4 -19.6057 2.00000
5 -13.4863 2.00000
6 -12.9936 2.00000
7 -12.7692 2.00000
8 -12.6928 2.00000
9 -12.1374 2.00000
10 -11.3952 2.00000
11 -11.2276 2.00000
12 -10.7207 2.00000
13 -9.3924 2.00000
14 -9.2794 2.00000
15 -9.0578 2.00000
16 -8.8890 2.00000
17 -8.6868 2.00000
18 -8.4278 2.00000
19 -8.1528 2.00000
20 -8.0365 2.00000
21 -7.7885 2.00000
22 -7.6424 2.00000
23 -7.4171 2.00000
24 -7.3041 2.00000
25 -7.2640 2.00000
26 -7.2081 2.00000
27 -7.1276 2.00000
28 -6.9738 2.00000
29 -6.8385 2.00000
30 -5.7847 2.00001
31 -5.4851 2.01431
32 -5.2405 1.98570
33 -0.5856 -0.00000
34 -0.2872 -0.00000
35 0.0063 -0.00000
36 0.0950 -0.00000
37 0.1748 -0.00000
38 0.3728 0.00000
39 0.5400 0.00000
40 0.5975 0.00000
41 0.7103 0.00000
42 0.7359 0.00000
43 0.8787 0.00000
44 0.9899 0.00000
45 1.0261 0.00000
46 1.1535 0.00000
47 1.1751 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4406 2.00000
2 -20.3829 2.00000
3 -20.1058 2.00000
4 -19.6056 2.00000
5 -13.4862 2.00000
6 -12.9935 2.00000
7 -12.7691 2.00000
8 -12.6928 2.00000
9 -12.1374 2.00000
10 -11.3950 2.00000
11 -11.2275 2.00000
12 -10.7204 2.00000
13 -9.3923 2.00000
14 -9.2793 2.00000
15 -9.0577 2.00000
16 -8.8890 2.00000
17 -8.6867 2.00000
18 -8.4277 2.00000
19 -8.1526 2.00000
20 -8.0364 2.00000
21 -7.7887 2.00000
22 -7.6425 2.00000
23 -7.4169 2.00000
24 -7.3040 2.00000
25 -7.2639 2.00000
26 -7.2080 2.00000
27 -7.1275 2.00000
28 -6.9737 2.00000
29 -6.8385 2.00000
30 -5.7848 2.00001
31 -5.4850 2.01433
32 -5.2403 1.98523
33 -0.5897 -0.00000
34 -0.2194 -0.00000
35 0.0033 -0.00000
36 0.1146 -0.00000
37 0.2161 -0.00000
38 0.4221 0.00000
39 0.4987 0.00000
40 0.6097 0.00000
41 0.6954 0.00000
42 0.8300 0.00000
43 0.8565 0.00000
44 0.9452 0.00000
45 1.0145 0.00000
46 1.0209 0.00000
47 1.0787 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
13.789 16.555 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.555 19.878 -0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 -0.000 -7.140 -0.002 -0.001 -9.859 -0.004 -0.001
-0.000 -0.000 -0.002 -7.091 -0.009 -0.004 -9.783 -0.013
-0.000 -0.000 -0.001 -0.009 -7.140 -0.001 -0.013 -9.859
0.000 0.001 -9.859 -0.004 -0.001 -12.957 -0.006 -0.002
0.000 0.000 -0.004 -9.783 -0.013 -0.006 -12.839 -0.021
-0.000 -0.000 -0.001 -0.013 -9.859 -0.002 -0.021 -12.957
total augmentation occupancy for first ion, spin component: 1
7.514 -3.438 -0.019 -0.001 0.015 0.004 -0.001 -0.006
-3.438 1.650 0.028 0.005 -0.009 -0.003 0.001 0.004
-0.019 0.028 2.359 0.014 0.023 -0.432 -0.008 -0.006
-0.001 0.005 0.014 2.058 0.054 -0.008 -0.243 -0.034
0.015 -0.009 0.023 0.054 2.352 -0.006 -0.034 -0.430
0.004 -0.003 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.001 -0.008 -0.243 -0.034 0.002 0.033 0.010
-0.006 0.004 -0.006 -0.034 -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 2160.93018 -227.24902 -239.98597 216.18164 -66.01178 11.26697
Hartree 2503.18039 482.10754 448.82666 121.08518 -50.95414 3.36172
E(xc) -230.18187 -230.88036 -230.80729 0.20366 -0.02201 0.11568
Local -5304.01893 -909.06837 -862.61781 -333.72189 117.51117 -9.43532
n-local 108.73270 106.78683 104.51841 1.32572 0.66176 0.32166
augment -20.34202 -20.09621 -20.91839 0.08134 0.22054 -0.27403
Kinetic 773.20965 789.59420 792.27664 -4.97353 -1.38428 -5.34684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0206133 -3.3361106 -3.2384555 0.1821163 0.0212672 0.0098286
in kB -2.2405362 -2.4745559 -2.4021204 0.1350846 0.0157749 0.0072904
external PRESSURE = -2.3724042 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
-----------------------------------------------------------------------------------------------
0.393E+02 0.218E+02 -.173E+02 -.393E+02 -.204E+02 0.176E+02 0.164E-01 -.141E+01 -.358E+00 0.558E-04 0.137E-03 -.391E-04
-.361E+02 -.867E+01 -.268E+02 0.353E+02 0.922E+01 0.257E+02 0.840E+00 -.540E+00 0.116E+01 0.730E-05 0.276E-03 -.201E-03
0.554E+02 0.362E+02 0.605E+02 -.488E+02 -.365E+02 -.539E+02 -.675E+01 0.379E+00 -.661E+01 -.409E-03 -.550E-04 -.115E-03
0.130E+02 -.931E+02 -.988E+02 -.135E+02 0.941E+02 0.101E+03 0.604E+00 -.109E+01 -.240E+01 -.369E-03 -.827E-04 0.200E-03
0.102E+03 -.566E+01 0.226E+02 -.104E+03 0.597E+01 -.228E+02 0.247E+01 -.321E+00 0.192E+00 0.157E-03 0.922E-04 -.242E-04
-.237E+02 0.135E+03 -.128E+02 0.243E+02 -.137E+03 0.130E+02 -.582E+00 0.207E+01 -.178E+00 0.309E-04 0.493E-04 0.342E-04
-.564E+02 0.141E+01 0.120E+03 0.563E+02 -.178E+01 -.122E+03 0.119E+00 0.412E+00 0.217E+01 0.706E-03 0.231E-03 0.598E-03
-.892E+02 -.599E+02 -.350E+02 0.911E+02 0.604E+02 0.353E+02 -.189E+01 -.520E+00 -.233E+00 -.603E-03 -.240E-03 -.138E-03
0.420E+02 0.482E+02 -.123E+03 -.426E+02 -.488E+02 0.126E+03 0.594E+00 0.628E+00 -.231E+01 0.251E-03 0.289E-03 -.454E-03
-.108E+03 -.950E+02 0.788E+02 0.143E+03 0.887E+02 -.658E+02 -.351E+02 0.633E+01 -.129E+02 -.563E-03 0.222E-03 -.705E-03
0.200E+02 -.459E+02 -.138E+02 -.218E+02 0.484E+02 0.141E+02 0.184E+01 -.250E+01 -.362E+00 -.215E-04 -.287E-05 0.152E-04
-.199E+02 -.715E+01 -.459E+02 0.218E+02 0.666E+01 0.484E+02 -.190E+01 0.477E+00 -.252E+01 -.162E-04 0.192E-04 0.275E-04
0.186E+02 -.379E+02 0.428E+01 -.194E+02 0.409E+02 -.435E+01 0.792E+00 -.299E+01 0.612E-01 0.269E-04 0.805E-05 -.118E-04
0.195E+02 0.178E+02 -.266E+02 -.211E+02 -.192E+02 0.288E+02 0.160E+01 0.143E+01 -.224E+01 0.231E-04 0.401E-05 0.108E-04
0.168E+02 0.154E+02 0.380E+02 -.175E+02 -.167E+02 -.407E+02 0.787E+00 0.129E+01 0.267E+01 -.107E-05 0.153E-04 0.470E-05
-.170E+02 0.265E+02 0.283E+02 0.189E+02 -.270E+02 -.307E+02 -.191E+01 0.513E+00 0.234E+01 0.177E-04 -.296E-04 -.189E-06
0.211E+02 0.409E+02 0.634E+00 -.234E+02 -.429E+02 -.810E+00 0.232E+01 0.202E+01 0.183E+00 0.207E-04 -.838E-05 0.106E-04
-.151E+02 0.229E+02 -.360E+02 0.167E+02 -.234E+02 0.387E+02 -.154E+01 0.451E+00 -.265E+01 0.195E-04 -.432E-04 0.200E-04
0.241E+02 -.380E+02 0.957E+02 -.268E+02 0.403E+02 -.103E+03 0.275E+01 -.225E+01 0.745E+01 -.132E-03 0.911E-04 -.246E-03
-.116E+02 -.339E+02 0.357E+02 0.124E+02 0.364E+02 -.373E+02 -.759E+00 -.251E+01 0.157E+01 0.247E-04 0.285E-04 -.536E-05
-.208E+02 0.355E+02 0.313E+02 0.221E+02 -.379E+02 -.326E+02 -.128E+01 0.245E+01 0.135E+01 0.455E-04 0.411E-05 -.205E-04
-.199E+02 -.157E+02 0.285E+02 0.213E+02 0.162E+02 -.311E+02 -.138E+01 -.573E+00 0.265E+01 -.117E-04 0.413E-05 -.156E-04
-.230E+02 0.176E+02 -.267E+02 0.247E+02 -.195E+02 0.283E+02 -.179E+01 0.186E+01 -.166E+01 -.133E-05 0.150E-05 0.872E-05
-.498E+01 -.400E+02 -.227E+02 0.471E+01 0.426E+02 0.242E+02 0.253E+00 -.263E+01 -.151E+01 -.576E-05 -.117E-04 0.207E-04
0.272E+02 -.156E+02 -.262E+02 -.298E+02 0.172E+02 0.266E+02 0.257E+01 -.161E+01 -.440E+00 -.345E-04 0.305E-04 0.151E-04
-.128E+02 0.369E+01 -.446E+02 0.145E+02 -.345E+01 0.471E+02 -.169E+01 -.238E+00 -.250E+01 -.842E-06 0.100E-04 0.429E-04
0.864E+01 0.443E+02 -.136E+02 -.938E+01 -.472E+02 0.132E+02 0.750E+00 0.294E+01 0.368E+00 -.466E-04 0.600E-05 0.185E-04
0.318E+02 0.711E+02 0.387E+02 -.346E+02 -.773E+02 -.414E+02 0.273E+01 0.616E+01 0.274E+01 -.197E-03 -.348E-03 -.170E-03
0.494E+02 -.472E+02 0.254E+01 -.545E+02 0.523E+02 -.164E+01 0.508E+01 -.509E+01 -.893E+00 -.293E-03 0.275E-03 0.446E-04
-----------------------------------------------------------------------------------------------
0.304E+02 -.515E+01 0.149E+02 -.185E-12 0.284E-13 -.161E-12 -.304E+02 0.514E+01 -.149E+02 -.132E-02 0.973E-03 -.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84866 5.81073 6.27525 0.004005 -0.021290 -0.011107
11.63130 5.64286 6.57302 -0.015765 0.011524 -0.031813
9.35470 5.12942 4.97614 -0.083557 0.035891 0.007017
4.88057 7.18868 6.51737 0.047967 -0.002349 -0.116354
2.12301 5.93808 5.98295 0.016624 -0.012017 0.017287
4.52210 4.18889 6.33490 -0.006317 0.019994 -0.014124
11.04270 5.43262 4.93804 0.042592 0.040056 0.002622
13.17801 6.37592 6.90134 -0.007113 -0.026751 0.065383
10.66830 5.03323 7.90068 -0.002581 -0.009347 0.015773
5.97802 7.41751 5.28162 -0.045906 -0.008515 0.043927
3.99823 8.37904 6.68208 0.002966 0.010581 0.002382
5.76130 6.95832 7.68976 0.036060 -0.008395 0.041487
1.75549 7.38326 5.95280 0.007558 0.009111 -0.007030
1.36184 5.24833 7.06465 0.024248 -0.000034 -0.009048
1.75189 5.30537 4.68118 0.005140 -0.000176 -0.016564
5.45470 3.93895 5.19494 0.007601 -0.008622 -0.002903
3.38287 3.22719 6.24321 0.002220 -0.001191 0.006741
5.26455 3.97475 7.61101 0.015890 -0.000638 0.013228
5.62613 7.68122 4.41529 0.020247 -0.012428 0.019386
11.41761 6.66685 4.17960 -0.010571 -0.018780 0.009219
11.65473 4.23686 4.28374 -0.005360 -0.012752 -0.005717
13.85455 6.64418 5.59511 0.010909 -0.001078 -0.020925
14.04571 5.46646 7.70886 -0.049371 0.014503 0.001494
13.05081 7.66714 7.64533 -0.009669 0.009301 -0.006506
9.41857 5.82027 8.11719 -0.010414 -0.001564 0.001175
11.51904 5.16457 9.12696 -0.008917 0.003026 -0.007310
10.30701 3.59518 7.71984 0.002857 0.004594 0.003586
8.97201 4.27339 4.58821 -0.017456 0.006846 -0.004182
8.64209 5.84636 5.09598 0.026112 -0.019499 0.002877
-----------------------------------------------------------------------------------
total drift: 0.006968 -0.008183 0.000677
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5183220131 eV
energy without entropy= -134.5341011416 energy(sigma->0) = -134.52358172
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.195 0.006 3.170
2 0.969 2.199 0.006 3.174
3 0.956 2.251 0.013 3.220
4 0.681 0.970 0.262 1.912
5 0.694 0.988 0.167 1.850
6 0.693 0.993 0.164 1.850
7 0.679 0.982 0.241 1.902
8 0.691 0.992 0.170 1.854
9 0.691 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 27.88
total amount of memory used by VASP MPI-rank0 411357. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3190. 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): 146.738
User time (sec): 145.690
System time (sec): 1.048
Elapsed time (sec): 146.862
Maximum memory used (kb): 1197456.
Average memory used (kb): N/A
Minor page faults: 165232
Major page faults: 0
Voluntary context switches: 2179