./iterations/neb0_image06_iter14_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 22:07:06
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 0.286 0.462 0.520- 4 1.74 5 1.76 6 1.76
2 0.748 0.491 0.550- 8 1.74 9 1.75 7 1.75
3 0.596 0.448 0.417- 28 1.01 29 1.02 7 1.71
4 0.355 0.577 0.541- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.171 0.473 0.496- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.331 0.327 0.525- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.709 0.473 0.414- 21 1.49 20 1.50 3 1.71 2 1.75
8 0.851 0.552 0.577- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.684 0.440 0.661- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.428 0.597 0.438- 19 0.97 4 1.67
11 0.296 0.676 0.554- 4 1.49
12 0.414 0.558 0.638- 4 1.49
13 0.147 0.593 0.493- 5 1.49
14 0.120 0.415 0.586- 5 1.49
15 0.147 0.420 0.388- 5 1.49
16 0.393 0.306 0.430- 6 1.49
17 0.255 0.247 0.517- 6 1.49
18 0.381 0.309 0.632- 6 1.49
19 0.405 0.618 0.365- 10 0.97
20 0.733 0.576 0.351- 7 1.50
21 0.750 0.374 0.359- 7 1.49
22 0.896 0.575 0.468- 8 1.50
23 0.910 0.476 0.644- 8 1.50
24 0.842 0.659 0.640- 8 1.50
25 0.600 0.506 0.679- 9 1.49
26 0.740 0.451 0.763- 9 1.50
27 0.659 0.320 0.646- 9 1.49
28 0.571 0.376 0.385- 3 1.01
29 0.548 0.507 0.427- 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)
0.286035570 0.462042690 0.520355960
0.748021920 0.490611980 0.550251190
0.596100730 0.448027160 0.417174130
0.354663380 0.576889940 0.540927010
0.170888740 0.472693940 0.496145810
0.331171800 0.326951070 0.525310610
0.708513310 0.473125770 0.413986550
0.851131470 0.551868640 0.577406780
0.683503280 0.440057900 0.660670570
0.427672870 0.596841000 0.437775850
0.296303290 0.676491540 0.553992290
0.414030600 0.557812480 0.638227050
0.146725970 0.593194420 0.493404210
0.119797880 0.415427480 0.586220140
0.146623020 0.419937390 0.387524560
0.393337590 0.306264090 0.430239000
0.255252990 0.246859880 0.517469040
0.380744890 0.309149940 0.631620130
0.404695900 0.618224450 0.365227310
0.733419540 0.575994810 0.350931630
0.749692960 0.373681370 0.359399830
0.895881770 0.574588960 0.468390040
0.909537280 0.476322900 0.644368760
0.842375340 0.659251630 0.639710680
0.600174780 0.505560050 0.679075470
0.740025050 0.450901290 0.763005390
0.659233320 0.320269980 0.645823660
0.570871840 0.376486610 0.384906510
0.548006880 0.507438980 0.426880400
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)
0.28603557 0.46204269 0.52035596
0.74802192 0.49061198 0.55025119
0.59610073 0.44802716 0.41717413
0.35466338 0.57688994 0.54092701
0.17088874 0.47269394 0.49614581
0.33117180 0.32695107 0.52531061
0.70851331 0.47312577 0.41398655
0.85113147 0.55186864 0.57740678
0.68350328 0.44005790 0.66067057
0.42767287 0.59684100 0.43777585
0.29630329 0.67649154 0.55399229
0.41403060 0.55781248 0.63822705
0.14672597 0.59319442 0.49340421
0.11979788 0.41542748 0.58622014
0.14662302 0.41993739 0.38752456
0.39333759 0.30626409 0.43023900
0.25525299 0.24685988 0.51746904
0.38074489 0.30914994 0.63162013
0.40469590 0.61822445 0.36522731
0.73341954 0.57599481 0.35093163
0.74969296 0.37368137 0.35939983
0.89588177 0.57458896 0.46839004
0.90953728 0.47632290 0.64436876
0.84237534 0.65925163 0.63971068
0.60017478 0.50556005 0.67907547
0.74002505 0.45090129 0.76300539
0.65923332 0.32026998 0.64582366
0.57087184 0.37648661 0.38490651
0.54800688 0.50743898 0.42688040
position of ions in cartesian coordinates (Angst):
4.29053355 5.54451228 6.24427152
11.22032880 5.88734376 6.60301428
8.94151095 5.37632592 5.00608956
5.31995070 6.92267928 6.49112412
2.56333110 5.67232728 5.95374972
4.96757700 3.92341284 6.30372732
10.62769965 5.67750924 4.96783860
12.76697205 6.62242368 6.92888136
10.25254920 5.28069480 7.92804684
6.41509305 7.16209200 5.25331020
4.44454935 8.11789848 6.64790748
6.21045900 6.69374976 7.65872460
2.20088955 7.11833304 5.92085052
1.79696820 4.98512976 7.03464168
2.19934530 5.03924868 4.65029472
5.90006385 3.67516908 5.16286800
3.82879485 2.96231856 6.20962848
5.71117335 3.70979928 7.57944156
6.07043850 7.41869340 4.38272772
11.00129310 6.91193772 4.21117956
11.24539440 4.48417644 4.31279796
13.43822655 6.89506752 5.62068048
13.64305920 5.71587480 7.73242512
12.63563010 7.91101956 7.67652816
9.00262170 6.06672060 8.14890564
11.10037575 5.41081548 9.15606468
9.88849980 3.84323976 7.74988392
8.56307760 4.51783932 4.61887812
8.22010320 6.08926776 5.12256480
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2432
Maximum index for augmentation-charges 4331 (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) : 0.4052475E+03 (-0.1590555E+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 = 1840.52782170
-Hartree energ DENC = -3353.78616714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.60326655
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03008363
eigenvalues EBANDS = -341.73270916
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.24750987 eV
energy without entropy = 405.27759350 energy(sigma->0) = 405.25753774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4177013E+03 (-0.3987127E+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 = 1840.52782170
-Hartree energ DENC = -3353.78616714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.60326655
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00439960
eigenvalues EBANDS = -759.46845040
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.45374815 eV
energy without entropy = -12.45814775 energy(sigma->0) = -12.45521468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1279329E+03 (-0.1272708E+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 = 1840.52782170
-Hartree energ DENC = -3353.78616714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.60326655
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01530159
eigenvalues EBANDS = -887.41230133
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.38669708 eV
energy without entropy = -140.40199868 energy(sigma->0) = -140.39179762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8599030E+01 (-0.8579608E+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 = 1840.52782170
-Hartree energ DENC = -3353.78616714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.60326655
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01915245
eigenvalues EBANDS = -896.01518181
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98572671 eV
energy without entropy = -149.00487916 energy(sigma->0) = -148.99211086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2344581E+00 (-0.2343348E+00)
number of electron 63.9999997 magnetization
augmentation part 1.0281662 magnetization
Broyden mixing:
rms(total) = 0.24769E+01 rms(broyden)= 0.24757E+01
rms(prec ) = 0.27903E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3353.78616714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.60326655
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01939113
eigenvalues EBANDS = -896.24987863
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22018484 eV
energy without entropy = -149.23957597 energy(sigma->0) = -149.22664855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1235424E+02 (-0.3704786E+01)
number of electron 64.0000001 magnetization
augmentation part 0.5856522 magnetization
Broyden mixing:
rms(total) = 0.13074E+01 rms(broyden)= 0.13072E+01
rms(prec ) = 0.14000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
1.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3467.00429791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.42566775
PAW double counting = 3165.59789903 -3066.89744789
entropy T*S EENTRO = 0.02425834
eigenvalues EBANDS = -777.18583713
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.86594467 eV
energy without entropy = -136.89020301 energy(sigma->0) = -136.87403078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1465044E+01 (-0.4724765E+00)
number of electron 64.0000002 magnetization
augmentation part 0.4633196 magnetization
Broyden mixing:
rms(total) = 0.59966E+00 rms(broyden)= 0.59945E+00
rms(prec ) = 0.66213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
1.2553 1.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3511.29838669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.19188462
PAW double counting = 5307.03474244 -5208.82137092
entropy T*S EENTRO = 0.02155559
eigenvalues EBANDS = -734.70313900
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.40090081 eV
energy without entropy = -135.42245640 energy(sigma->0) = -135.40808601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6302282E+00 (-0.9240014E-01)
number of electron 64.0000001 magnetization
augmentation part 0.4943420 magnetization
Broyden mixing:
rms(total) = 0.20699E+00 rms(broyden)= 0.20697E+00
rms(prec ) = 0.24814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
2.2267 1.1167 1.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3532.04056982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.04974220
PAW double counting = 6202.58749457 -6104.57563956
entropy T*S EENTRO = 0.01939758
eigenvalues EBANDS = -714.98491071
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.77067261 eV
energy without entropy = -134.79007019 energy(sigma->0) = -134.77713847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1581492E+00 (-0.2795733E-01)
number of electron 64.0000001 magnetization
augmentation part 0.4994305 magnetization
Broyden mixing:
rms(total) = 0.58827E-01 rms(broyden)= 0.58782E-01
rms(prec ) = 0.95096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
2.2081 1.1618 1.1618 0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3553.68518025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.54723139
PAW double counting = 6660.52678030 -6562.65214696
entropy T*S EENTRO = 0.01868651
eigenvalues EBANDS = -694.54170753
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.61252341 eV
energy without entropy = -134.63120992 energy(sigma->0) = -134.61875225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2059491E-01 (-0.5005478E-02)
number of electron 64.0000001 magnetization
augmentation part 0.4931872 magnetization
Broyden mixing:
rms(total) = 0.39983E-01 rms(broyden)= 0.39966E-01
rms(prec ) = 0.68099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.0838 2.0838 0.9631 1.1778 1.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3561.12157766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.83000168
PAW double counting = 6656.60033813 -6558.71727704
entropy T*S EENTRO = 0.01831145
eigenvalues EBANDS = -687.37553819
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59192850 eV
energy without entropy = -134.61023996 energy(sigma->0) = -134.59803232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9664796E-02 (-0.9812452E-03)
number of electron 64.0000001 magnetization
augmentation part 0.4931280 magnetization
Broyden mixing:
rms(total) = 0.16227E-01 rms(broyden)= 0.16223E-01
rms(prec ) = 0.41536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
2.4867 2.4867 1.0066 1.0066 1.1305 1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3566.83456793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.97626344
PAW double counting = 6615.95022547 -6518.03148534
entropy T*S EENTRO = 0.01903857
eigenvalues EBANDS = -681.83555105
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58226371 eV
energy without entropy = -134.60130227 energy(sigma->0) = -134.58860989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.4761442E-02 (-0.7403201E-03)
number of electron 64.0000001 magnetization
augmentation part 0.4930810 magnetization
Broyden mixing:
rms(total) = 0.13050E-01 rms(broyden)= 0.13047E-01
rms(prec ) = 0.27982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6132
3.0222 2.5391 0.9515 1.2114 1.2114 1.1785 1.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3572.87034096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16492284
PAW double counting = 6607.57031498 -6509.63694144
entropy T*S EENTRO = 0.01898880
eigenvalues EBANDS = -675.99825962
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57750226 eV
energy without entropy = -134.59649106 energy(sigma->0) = -134.58383186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.4552326E-02 (-0.6301557E-03)
number of electron 64.0000001 magnetization
augmentation part 0.4923049 magnetization
Broyden mixing:
rms(total) = 0.10689E-01 rms(broyden)= 0.10684E-01
rms(prec ) = 0.17822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
3.8106 2.3774 2.3774 0.9681 1.1182 1.1182 1.0221 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3577.10776072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22380955
PAW double counting = 6583.83946402 -6485.89287401
entropy T*S EENTRO = 0.01839888
eigenvalues EBANDS = -671.83690545
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58205459 eV
energy without entropy = -134.60045347 energy(sigma->0) = -134.58818755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6296253E-02 (-0.2730075E-03)
number of electron 64.0000001 magnetization
augmentation part 0.4930368 magnetization
Broyden mixing:
rms(total) = 0.57206E-02 rms(broyden)= 0.57170E-02
rms(prec ) = 0.94256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7739
4.7522 2.4341 2.4341 1.0392 1.0392 1.1959 1.1959 0.9123 0.9619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3579.52747923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.26159127
PAW double counting = 6587.59980609 -6489.65290866
entropy T*S EENTRO = 0.01878213
eigenvalues EBANDS = -669.46195559
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58835084 eV
energy without entropy = -134.60713298 energy(sigma->0) = -134.59461155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3825040E-02 (-0.1290190E-03)
number of electron 64.0000001 magnetization
augmentation part 0.4936737 magnetization
Broyden mixing:
rms(total) = 0.52671E-02 rms(broyden)= 0.52634E-02
rms(prec ) = 0.77265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7644
5.3042 2.4740 2.3518 1.1966 1.1966 0.9667 1.0975 1.0975 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3580.06897211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.25447964
PAW double counting = 6585.08508051 -6487.13857154
entropy T*S EENTRO = 0.01891772
eigenvalues EBANDS = -668.91692323
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59217588 eV
energy without entropy = -134.61109360 energy(sigma->0) = -134.59848179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3999450E-02 (-0.4073714E-04)
number of electron 64.0000001 magnetization
augmentation part 0.4933705 magnetization
Broyden mixing:
rms(total) = 0.24912E-02 rms(broyden)= 0.24897E-02
rms(prec ) = 0.45463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
6.0878 2.9010 2.1676 1.9061 1.2220 1.2220 1.0974 0.9477 0.9477 0.9935
0.9935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3580.23075186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24252989
PAW double counting = 6588.68832593 -6490.74204818
entropy T*S EENTRO = 0.01875599
eigenvalues EBANDS = -668.74680023
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59617533 eV
energy without entropy = -134.61493132 energy(sigma->0) = -134.60242733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3271994E-02 (-0.2748235E-04)
number of electron 64.0000001 magnetization
augmentation part 0.4931385 magnetization
Broyden mixing:
rms(total) = 0.14932E-02 rms(broyden)= 0.14928E-02
rms(prec ) = 0.27529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9611
7.0862 3.2180 2.2904 2.2904 1.2020 1.2020 1.1920 1.1920 0.9521 0.9521
0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3580.39402573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23362780
PAW double counting = 6590.93163727 -6492.98633253
entropy T*S EENTRO = 0.01880703
eigenvalues EBANDS = -668.57697430
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59944733 eV
energy without entropy = -134.61825436 energy(sigma->0) = -134.60571634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1788018E-02 (-0.1604391E-04)
number of electron 64.0000001 magnetization
augmentation part 0.4929382 magnetization
Broyden mixing:
rms(total) = 0.12342E-02 rms(broyden)= 0.12338E-02
rms(prec ) = 0.19111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
7.4319 3.5904 2.3474 2.3474 1.3747 1.3747 0.9900 0.9900 1.1585 1.1585
1.0183 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3580.52039742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23374686
PAW double counting = 6591.76510670 -6493.82038296
entropy T*S EENTRO = 0.01879102
eigenvalues EBANDS = -668.45191267
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60123535 eV
energy without entropy = -134.62002636 energy(sigma->0) = -134.60749902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8764114E-03 (-0.5544607E-05)
number of electron 64.0000001 magnetization
augmentation part 0.4930593 magnetization
Broyden mixing:
rms(total) = 0.60826E-03 rms(broyden)= 0.60771E-03
rms(prec ) = 0.10301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0658
8.1739 4.3215 2.6613 2.3488 1.5565 1.5565 0.9795 0.9795 1.1303 1.1303
1.1749 1.0283 0.9828 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3580.49117293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23038398
PAW double counting = 6589.66707846 -6491.72184366
entropy T*S EENTRO = 0.01877463
eigenvalues EBANDS = -668.47914537
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60211176 eV
energy without entropy = -134.62088638 energy(sigma->0) = -134.60836997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4542420E-03 (-0.3706459E-05)
number of electron 64.0000001 magnetization
augmentation part 0.4931078 magnetization
Broyden mixing:
rms(total) = 0.56135E-03 rms(broyden)= 0.56110E-03
rms(prec ) = 0.73696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1014
8.3203 4.9760 2.8323 2.5549 2.0561 0.9893 0.9893 1.2467 1.2467 1.1665
1.1665 1.1264 0.9363 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3580.51662808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23134035
PAW double counting = 6588.98652534 -6491.04122743
entropy T*S EENTRO = 0.01879109
eigenvalues EBANDS = -668.45518039
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60256600 eV
energy without entropy = -134.62135709 energy(sigma->0) = -134.60882970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1596941E-03 (-0.8001335E-06)
number of electron 64.0000001 magnetization
augmentation part 0.4930865 magnetization
Broyden mixing:
rms(total) = 0.42554E-03 rms(broyden)= 0.42537E-03
rms(prec ) = 0.51108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1465
8.6131 5.4700 3.1497 2.4821 2.2867 1.4888 1.4888 0.9766 0.9766 1.1096
1.1096 1.1965 1.0574 1.0574 0.9404 0.9404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3580.52381346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23165657
PAW double counting = 6588.71621027 -6490.77073041
entropy T*S EENTRO = 0.01880589
eigenvalues EBANDS = -668.44866769
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60272569 eV
energy without entropy = -134.62153158 energy(sigma->0) = -134.60899432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) :-0.6848267E-04 (-0.1062147E-05)
number of electron 64.0000001 magnetization
augmentation part 0.4930956 magnetization
Broyden mixing:
rms(total) = 0.41769E-03 rms(broyden)= 0.41752E-03
rms(prec ) = 0.48184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0855
8.5982 5.7357 3.1488 2.3588 2.3588 1.9046 0.9787 0.9787 1.0618 1.0618
1.1969 1.1969 1.2767 0.9527 0.9582 0.9582 0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3580.53145157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23188552
PAW double counting = 6589.50947536 -6491.56396783
entropy T*S EENTRO = 0.01879329
eigenvalues EBANDS = -668.44134208
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60279418 eV
energy without entropy = -134.62158747 energy(sigma->0) = -134.60905861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.8188134E-05 (-0.2679423E-06)
number of electron 64.0000001 magnetization
augmentation part 0.4930956 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.52782170
-Hartree energ DENC = -3580.53454762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23198030
PAW double counting = 6589.68807177 -6491.74266648
entropy T*S EENTRO = 0.01878542
eigenvalues EBANDS = -668.43823889
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60280236 eV
energy without entropy = -134.62158778 energy(sigma->0) = -134.60906417
--------------------------------------------------------------------------------------------------------
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 -72.4518 2 -71.8470 3 -71.9761 4 -93.3782 5 -93.0106
6 -93.0925 7 -92.6298 8 -92.6104 9 -92.5447 10 -80.3322
11 -40.2450 12 -40.1630 13 -40.2368 14 -40.0895 15 -40.1031
16 -40.2181 17 -40.3419 18 -40.2246 19 -44.6396 20 -39.5768
21 -39.5838 22 -39.8679 23 -39.7584 24 -39.7386 25 -39.6548
26 -39.7169 27 -39.7074 28 -42.7421 29 -42.3995
E-fermi : -4.9821 XC(G=0): -1.8622 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6889 2.00000
2 -20.2073 2.00000
3 -20.1909 2.00000
4 -19.4841 2.00000
5 -13.6639 2.00000
6 -13.0674 2.00000
7 -12.6587 2.00000
8 -12.6119 2.00000
9 -12.2706 2.00000
10 -11.2798 2.00000
11 -11.0984 2.00000
12 -10.8027 2.00000
13 -9.4367 2.00000
14 -9.2549 2.00000
15 -9.1538 2.00000
16 -8.8267 2.00000
17 -8.8003 2.00000
18 -8.3354 2.00000
19 -8.2761 2.00000
20 -7.9388 2.00000
21 -7.8800 2.00000
22 -7.6820 2.00000
23 -7.4815 2.00000
24 -7.3398 2.00000
25 -7.2560 2.00000
26 -7.1680 2.00000
27 -7.0971 2.00000
28 -6.9847 2.00000
29 -6.9058 2.00000
30 -5.8923 2.00000
31 -5.3455 2.02757
32 -5.1394 1.97285
33 -0.6243 -0.00000
34 -0.3588 -0.00000
35 -0.0847 -0.00000
36 0.0957 -0.00000
37 0.2546 -0.00000
38 0.4076 0.00000
39 0.5140 0.00000
40 0.6559 0.00000
41 0.7255 0.00000
42 0.7652 0.00000
43 0.9108 0.00000
44 0.9455 0.00000
45 1.0324 0.00000
46 1.1131 0.00000
47 1.2071 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6888 2.00000
2 -20.2072 2.00000
3 -20.1908 2.00000
4 -19.4841 2.00000
5 -13.6639 2.00000
6 -13.0673 2.00000
7 -12.6586 2.00000
8 -12.6119 2.00000
9 -12.2704 2.00000
10 -11.2795 2.00000
11 -11.0981 2.00000
12 -10.8026 2.00000
13 -9.4366 2.00000
14 -9.2548 2.00000
15 -9.1536 2.00000
16 -8.8266 2.00000
17 -8.8002 2.00000
18 -8.3354 2.00000
19 -8.2760 2.00000
20 -7.9388 2.00000
21 -7.8801 2.00000
22 -7.6820 2.00000
23 -7.4812 2.00000
24 -7.3395 2.00000
25 -7.2559 2.00000
26 -7.1681 2.00000
27 -7.0970 2.00000
28 -6.9847 2.00000
29 -6.9056 2.00000
30 -5.8921 2.00000
31 -5.3452 2.02770
32 -5.1392 1.97248
33 -0.6332 -0.00000
34 -0.2819 -0.00000
35 -0.0500 -0.00000
36 0.1140 -0.00000
37 0.1849 -0.00000
38 0.4475 0.00000
39 0.5082 0.00000
40 0.6982 0.00000
41 0.7796 0.00000
42 0.7998 0.00000
43 0.8534 0.00000
44 0.9116 0.00000
45 0.9733 0.00000
46 1.0336 0.00000
47 1.1626 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6889 2.00000
2 -20.2072 2.00000
3 -20.1908 2.00000
4 -19.4841 2.00000
5 -13.6638 2.00000
6 -13.0673 2.00000
7 -12.6587 2.00000
8 -12.6118 2.00000
9 -12.2705 2.00000
10 -11.2796 2.00000
11 -11.0982 2.00000
12 -10.8027 2.00000
13 -9.4366 2.00000
14 -9.2548 2.00000
15 -9.1537 2.00000
16 -8.8266 2.00000
17 -8.8002 2.00000
18 -8.3353 2.00000
19 -8.2760 2.00000
20 -7.9387 2.00000
21 -7.8799 2.00000
22 -7.6820 2.00000
23 -7.4814 2.00000
24 -7.3397 2.00000
25 -7.2560 2.00000
26 -7.1681 2.00000
27 -7.0973 2.00000
28 -6.9847 2.00000
29 -6.9058 2.00000
30 -5.8918 2.00000
31 -5.3450 2.02777
32 -5.1391 1.97205
33 -0.6330 -0.00000
34 -0.3533 -0.00000
35 0.0018 -0.00000
36 0.1221 -0.00000
37 0.2689 -0.00000
38 0.3942 0.00000
39 0.5196 0.00000
40 0.5881 0.00000
41 0.6832 0.00000
42 0.7573 0.00000
43 0.8576 0.00000
44 1.0320 0.00000
45 1.0378 0.00000
46 1.1190 0.00000
47 1.1595 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6888 2.00000
2 -20.2072 2.00000
3 -20.1908 2.00000
4 -19.4840 2.00000
5 -13.6638 2.00000
6 -13.0673 2.00000
7 -12.6586 2.00000
8 -12.6119 2.00000
9 -12.2704 2.00000
10 -11.2794 2.00000
11 -11.0980 2.00000
12 -10.8025 2.00000
13 -9.4366 2.00000
14 -9.2546 2.00000
15 -9.1536 2.00000
16 -8.8265 2.00000
17 -8.8001 2.00000
18 -8.3353 2.00000
19 -8.2758 2.00000
20 -7.9387 2.00000
21 -7.8801 2.00000
22 -7.6820 2.00000
23 -7.4812 2.00000
24 -7.3395 2.00000
25 -7.2559 2.00000
26 -7.1681 2.00000
27 -7.0972 2.00000
28 -6.9846 2.00000
29 -6.9057 2.00000
30 -5.8918 2.00000
31 -5.3449 2.02782
32 -5.1389 1.97176
33 -0.6402 -0.00000
34 -0.2910 -0.00000
35 0.0271 -0.00000
36 0.1656 -0.00000
37 0.2368 -0.00000
38 0.4317 0.00000
39 0.5200 0.00000
40 0.5852 0.00000
41 0.7271 0.00000
42 0.8089 0.00000
43 0.8776 0.00000
44 0.9359 0.00000
45 0.9955 0.00000
46 1.0269 0.00000
47 1.0755 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
13.802 16.571 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.571 19.897 -0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 -0.000 -7.152 -0.002 -0.001 -9.879 -0.004 -0.002
-0.000 -0.000 -0.002 -7.103 -0.008 -0.004 -9.802 -0.013
-0.000 -0.000 -0.001 -0.008 -7.152 -0.002 -0.013 -9.878
0.000 0.001 -9.879 -0.004 -0.002 -12.988 -0.006 -0.002
0.000 0.000 -0.004 -9.802 -0.013 -0.006 -12.870 -0.021
-0.000 -0.000 -0.002 -0.013 -9.878 -0.002 -0.021 -12.988
total augmentation occupancy for first ion, spin component: 1
7.508 -3.433 -0.015 0.002 0.018 0.003 -0.002 -0.007
-3.433 1.647 0.024 0.002 -0.012 -0.003 0.001 0.004
-0.015 0.024 2.360 0.014 0.023 -0.432 -0.009 -0.006
0.002 0.002 0.014 2.059 0.055 -0.009 -0.243 -0.033
0.018 -0.012 0.023 0.055 2.350 -0.006 -0.033 -0.430
0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.003 0.002
-0.002 0.001 -0.009 -0.243 -0.033 0.003 0.033 0.010
-0.007 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 2181.70444 -166.71382 -174.46473 185.89320 -68.25193 27.10221
Hartree 2515.13315 544.52925 520.87060 99.17505 -52.98359 19.10425
E(xc) -230.20913 -230.88899 -230.84016 0.15363 -0.01783 0.11578
Local -5336.90220 -1032.31515 -999.70668 -281.28070 121.60366 -41.22650
n-local 108.89768 106.62970 104.37636 1.46712 0.62763 0.37953
augment -20.34574 -20.05165 -20.91019 0.06194 0.22529 -0.27627
Kinetic 773.07281 790.16831 792.02339 -5.47711 -1.20092 -5.22168
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1797033 -3.1730483 -3.1821087 -0.0068683 0.0023052 -0.0226874
in kB -2.3585410 -2.3536047 -2.3603252 -0.0050946 0.0017098 -0.0168284
external PRESSURE = -2.3574903 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
-----------------------------------------------------------------------------------------------
0.637E+02 0.247E+02 -.188E+02 -.638E+02 -.234E+02 0.191E+02 0.757E-01 -.126E+01 -.257E+00 -.270E-03 0.697E-03 0.944E-04
-.596E+02 -.998E+01 -.285E+02 0.588E+02 0.104E+02 0.272E+02 0.800E+00 -.443E+00 0.129E+01 0.478E-03 0.196E-03 0.241E-03
0.162E+02 0.458E+02 0.686E+02 -.104E+02 -.452E+02 -.620E+02 -.581E+01 -.543E+00 -.663E+01 -.329E-03 -.758E-03 -.249E-03
0.343E+02 -.954E+02 -.102E+03 -.350E+02 0.965E+02 0.105E+03 0.703E+00 -.111E+01 -.255E+01 -.245E-02 -.118E-02 0.904E-03
0.124E+03 -.307E+01 0.197E+02 -.126E+03 0.351E+01 -.201E+02 0.247E+01 -.441E+00 0.381E+00 0.125E-02 0.862E-04 0.267E-03
-.782E+01 0.141E+03 -.142E+02 0.838E+01 -.143E+03 0.144E+02 -.567E+00 0.213E+01 -.232E+00 -.743E-03 0.116E-02 0.541E-04
-.763E+02 0.137E+01 0.121E+03 0.759E+02 -.180E+01 -.123E+03 0.370E+00 0.426E+00 0.222E+01 0.286E-03 0.243E-04 0.827E-03
-.111E+03 -.604E+02 -.332E+02 0.112E+03 0.611E+02 0.333E+02 -.181E+01 -.657E+00 -.901E-01 -.520E-03 -.336E-03 -.362E-04
0.260E+02 0.478E+02 -.128E+03 -.266E+02 -.485E+02 0.130E+03 0.552E+00 0.626E+00 -.236E+01 0.701E-03 0.327E-03 -.369E-03
-.590E+02 -.119E+03 0.812E+02 0.927E+02 0.114E+03 -.678E+02 -.337E+02 0.533E+01 -.134E+02 -.252E-02 0.488E-03 -.119E-02
0.235E+02 -.464E+02 -.139E+02 -.254E+02 0.490E+02 0.143E+02 0.183E+01 -.253E+01 -.348E+00 -.120E-03 -.973E-04 0.326E-04
-.142E+02 -.805E+01 -.477E+02 0.162E+02 0.757E+01 0.503E+02 -.192E+01 0.477E+00 -.252E+01 -.181E-03 -.131E-04 0.111E-03
0.233E+02 -.360E+02 0.378E+01 -.241E+02 0.390E+02 -.386E+01 0.785E+00 -.300E+01 0.630E-01 0.403E-04 0.691E-05 0.235E-04
0.268E+02 0.173E+02 -.261E+02 -.284E+02 -.187E+02 0.284E+02 0.160E+01 0.142E+01 -.223E+01 0.164E-04 0.295E-04 0.248E-04
0.214E+02 0.155E+02 0.367E+02 -.222E+02 -.168E+02 -.393E+02 0.771E+00 0.130E+01 0.267E+01 0.817E-05 0.211E-04 0.413E-04
-.129E+02 0.297E+02 0.287E+02 0.148E+02 -.302E+02 -.310E+02 -.190E+01 0.519E+00 0.233E+01 -.589E-04 -.302E-04 -.496E-04
0.243E+02 0.411E+02 0.547E+00 -.266E+02 -.431E+02 -.729E+00 0.232E+01 0.202E+01 0.188E+00 -.162E-04 0.453E-04 0.208E-04
-.119E+02 0.249E+02 -.369E+02 0.134E+02 -.253E+02 0.395E+02 -.155E+01 0.451E+00 -.265E+01 -.641E-04 -.303E-04 0.831E-04
0.291E+02 -.400E+02 0.978E+02 -.318E+02 0.422E+02 -.105E+03 0.271E+01 -.220E+01 0.752E+01 -.641E-03 0.345E-03 -.113E-02
-.157E+02 -.344E+02 0.360E+02 0.165E+02 0.369E+02 -.376E+02 -.753E+00 -.251E+01 0.157E+01 0.972E-04 0.929E-04 -.653E-04
-.244E+02 0.354E+02 0.314E+02 0.257E+02 -.378E+02 -.328E+02 -.128E+01 0.243E+01 0.134E+01 0.859E-04 -.651E-04 -.539E-04
-.267E+02 -.155E+02 0.276E+02 0.280E+02 0.161E+02 -.303E+02 -.138E+01 -.574E+00 0.265E+01 0.103E-03 0.175E-04 -.568E-04
-.286E+02 0.162E+02 -.244E+02 0.304E+02 -.181E+02 0.261E+02 -.179E+01 0.185E+01 -.164E+01 0.931E-04 -.268E-04 0.497E-04
-.889E+01 -.395E+02 -.222E+02 0.863E+01 0.421E+02 0.237E+02 0.264E+00 -.263E+01 -.152E+01 0.463E-04 0.440E-04 0.925E-04
0.225E+02 -.161E+02 -.292E+02 -.251E+02 0.177E+02 0.297E+02 0.256E+01 -.161E+01 -.445E+00 -.166E-04 0.663E-04 0.116E-03
-.156E+02 0.343E+01 -.449E+02 0.173E+02 -.319E+01 0.474E+02 -.168E+01 -.237E+00 -.250E+01 0.650E-04 0.248E-04 0.105E-03
0.495E+01 0.450E+02 -.148E+02 -.571E+01 -.479E+02 0.144E+02 0.754E+00 0.294E+01 0.365E+00 -.245E-05 -.824E-04 0.707E-04
0.255E+02 0.737E+02 0.413E+02 -.282E+02 -.799E+02 -.440E+02 0.271E+01 0.615E+01 0.272E+01 0.777E-04 0.156E-03 0.583E-04
0.346E+02 -.421E+02 0.557E+01 -.397E+02 0.471E+02 -.471E+01 0.513E+01 -.503E+01 -.858E+00 0.368E-03 -.367E-03 -.890E-04
-----------------------------------------------------------------------------------------------
0.277E+02 -.329E+01 0.149E+02 0.355E-13 0.355E-13 -.275E-13 -.277E+02 0.329E+01 -.149E+02 -.422E-02 0.842E-03 -.771E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.29053 5.54451 6.24427 0.010013 0.006828 0.000492
11.22033 5.88734 6.60301 -0.000645 -0.001746 -0.001206
8.94151 5.37633 5.00609 0.003367 -0.005909 -0.000233
5.31995 6.92268 6.49112 -0.004884 0.004790 0.004484
2.56333 5.67233 5.95375 -0.001099 -0.002704 -0.003186
4.96758 3.92341 6.30373 -0.000823 -0.001295 0.001467
10.62770 5.67751 4.96784 -0.000782 -0.005309 -0.001884
12.76697 6.62242 6.92888 -0.000185 0.001778 -0.001796
10.25255 5.28069 7.92805 -0.003482 -0.000639 0.002662
6.41509 7.16209 5.25331 0.002011 0.004119 0.008171
4.44455 8.11790 6.64791 -0.010456 0.003130 0.010563
6.21046 6.69375 7.65872 0.000462 -0.003899 0.002761
2.20089 7.11833 5.92085 -0.000683 0.008042 -0.008309
1.79697 4.98513 7.03464 -0.010109 0.000882 0.001912
2.19935 5.03925 4.65029 -0.001166 -0.004339 -0.007009
5.90006 3.67517 5.16287 -0.001027 -0.000617 -0.003779
3.82879 2.96232 6.20963 -0.002911 -0.005595 0.005716
5.71117 3.70980 7.57944 0.007443 0.001884 0.002810
6.07044 7.41869 4.38273 -0.008692 0.008042 -0.005888
11.00129 6.91194 4.21118 0.006457 0.005977 -0.002452
11.24539 4.48418 4.31280 0.009315 -0.004831 -0.004466
13.43823 6.89507 5.62068 0.001993 0.004814 -0.004875
13.64306 5.71587 7.73243 0.002448 -0.003302 -0.001220
12.63563 7.91102 7.67653 -0.001019 0.003764 0.004847
9.00262 6.06672 8.14891 -0.003289 0.001351 -0.002396
11.10038 5.41082 9.15606 0.002526 0.000047 0.003886
9.88850 3.84324 7.74988 0.001209 -0.005559 0.000498
8.56308 4.51784 4.61888 0.004533 -0.013092 -0.001631
8.22010 6.08927 5.12256 -0.000525 0.003389 0.000061
-----------------------------------------------------------------------------------
total drift: -0.014078 0.004158 -0.012591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.6028023636 eV
energy without entropy= -134.6215877795 energy(sigma->0) = -134.60906417
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.198 0.006 3.174
3 0.957 2.252 0.013 3.222
4 0.681 0.970 0.260 1.911
5 0.693 0.988 0.166 1.848
6 0.693 0.992 0.164 1.849
7 0.679 0.983 0.241 1.903
8 0.690 0.992 0.170 1.852
9 0.690 0.987 0.169 1.846
10 1.245 2.944 0.010 4.199
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.151 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 0.151 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 0.156 0.004 0.000 0.161
--------------------------------------------------
tot 11.15 15.52 1.21 27.88
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 141.444
User time (sec): 140.308
System time (sec): 1.136
Elapsed time (sec): 141.586
Maximum memory used (kb): 1197592.
Average memory used (kb): N/A
Minor page faults: 160322
Major page faults: 0
Voluntary context switches: 2932