./neb0_image06_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 0.286 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 1.02 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 1.50 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 0.683 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 0.387- 5 1.49
16 0.393 0.306 0.430- 6 1.49
17 0.255 0.247 0.518- 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 1.50
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 1.02
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)
0.286059780 0.462053410 0.520368450
0.748004190 0.490607930 0.550246040
0.596087470 0.447979070 0.417165890
0.354658080 0.576931890 0.540949290
0.170908590 0.472671340 0.496110790
0.331188300 0.326945710 0.525309490
0.708528710 0.473108480 0.413971950
0.851113680 0.551888900 0.577390550
0.683481060 0.440072460 0.660680620
0.427651760 0.596915100 0.437817330
0.296247910 0.676499460 0.554096900
0.414045260 0.557770160 0.638239210
0.146738530 0.593253990 0.493317030
0.119748970 0.415435740 0.586211790
0.146633690 0.419884450 0.387476740
0.393338500 0.306232300 0.430208120
0.255268430 0.246817200 0.517535540
0.380809990 0.309149930 0.631633640
0.404666860 0.618270260 0.365246220
0.733449170 0.576020420 0.350932380
0.749745900 0.373668110 0.359356720
0.895878880 0.574647140 0.468361580
0.909532030 0.476314060 0.644346200
0.842355850 0.659282550 0.639755080
0.600144630 0.505571410 0.679054470
0.740012710 0.450905140 0.763023980
0.659229850 0.320236770 0.645842150
0.570896020 0.376393080 0.384903480
0.548009160 0.507441890 0.426868980
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)
0.28605978 0.46205341 0.52036845
0.74800419 0.49060793 0.55024604
0.59608747 0.44797907 0.41716589
0.35465808 0.57693189 0.54094929
0.17090859 0.47267134 0.49611079
0.33118830 0.32694571 0.52530949
0.70852871 0.47310848 0.41397195
0.85111368 0.55188890 0.57739055
0.68348106 0.44007246 0.66068062
0.42765176 0.59691510 0.43781733
0.29624791 0.67649946 0.55409690
0.41404526 0.55777016 0.63823921
0.14673853 0.59325399 0.49331703
0.11974897 0.41543574 0.58621179
0.14663369 0.41988445 0.38747674
0.39333850 0.30623230 0.43020812
0.25526843 0.24681720 0.51753554
0.38080999 0.30914993 0.63163364
0.40466686 0.61827026 0.36524622
0.73344917 0.57602042 0.35093238
0.74974590 0.37366811 0.35935672
0.89587888 0.57464714 0.46836158
0.90953203 0.47631406 0.64434620
0.84235585 0.65928255 0.63975508
0.60014463 0.50557141 0.67905447
0.74001271 0.45090514 0.76302398
0.65922985 0.32023677 0.64584215
0.57089602 0.37639308 0.38490348
0.54800916 0.50744189 0.42686898
position of ions in cartesian coordinates (Angst):
4.29089670 5.54464092 6.24442140
11.22006285 5.88729516 6.60295248
8.94131205 5.37574884 5.00599068
5.31987120 6.92318268 6.49139148
2.56362885 5.67205608 5.95332948
4.96782450 3.92334852 6.30371388
10.62793065 5.67730176 4.96766340
12.76670520 6.62266680 6.92868660
10.25221590 5.28086952 7.92816744
6.41477640 7.16298120 5.25380796
4.44371865 8.11799352 6.64916280
6.21067890 6.69324192 7.65887052
2.20107795 7.11904788 5.91980436
1.79623455 4.98522888 7.03454148
2.19950535 5.03861340 4.64972088
5.90007750 3.67478760 5.16249744
3.82902645 2.96180640 6.21042648
5.71214985 3.70979916 7.57960368
6.07000290 7.41924312 4.38295464
11.00173755 6.91224504 4.21118856
11.24618850 4.48401732 4.31228064
13.43818320 6.89576568 5.62033896
13.64298045 5.71576872 7.73215440
12.63533775 7.91139060 7.67706096
9.00216945 6.06685692 8.14865364
11.10019065 5.41086168 9.15628776
9.88844775 3.84284124 7.75010580
8.56344030 4.51671696 4.61884176
8.22013740 6.08930268 5.12242776
--------------------------------------------------------------------------------------------------------
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 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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 2431
Maximum index for augmentation-charges 4332 (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) : 0.4051652E+03 (-0.1590495E+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 = 1839.98903711
-Hartree energ DENC = -3353.37733985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59595566
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03012389
eigenvalues EBANDS = -341.67770306
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.16520751 eV
energy without entropy = 405.19533140 energy(sigma->0) = 405.17524881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4176351E+03 (-0.3986454E+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 = 1839.98903711
-Hartree energ DENC = -3353.37733985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59595566
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00444493
eigenvalues EBANDS = -759.34740948
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.46993008 eV
energy without entropy = -12.47437501 energy(sigma->0) = -12.47141172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1279075E+03 (-0.1272454E+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 = 1839.98903711
-Hartree energ DENC = -3353.37733985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59595566
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01528953
eigenvalues EBANDS = -887.26571438
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.37739038 eV
energy without entropy = -140.39267992 energy(sigma->0) = -140.38248689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8599374E+01 (-0.8579946E+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 = 1839.98903711
-Hartree energ DENC = -3353.37733985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59595566
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01915938
eigenvalues EBANDS = -895.86895832
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.97676447 eV
energy without entropy = -148.99592385 energy(sigma->0) = -148.98315093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2345480E+00 (-0.2344250E+00)
number of electron 63.9999998 magnetization
augmentation part 1.0280749 magnetization
Broyden mixing:
rms(total) = 0.24760E+01 rms(broyden)= 0.24748E+01
rms(prec ) = 0.27894E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3353.37733985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59595566
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01939890
eigenvalues EBANDS = -896.10374585
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.21131249 eV
energy without entropy = -149.23071139 energy(sigma->0) = -149.21777879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1234777E+02 (-0.3704742E+01)
number of electron 64.0000003 magnetization
augmentation part 0.5854817 magnetization
Broyden mixing:
rms(total) = 0.13069E+01 rms(broyden)= 0.13067E+01
rms(prec ) = 0.13994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
1.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3466.56171578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.41592157
PAW double counting = 3164.53701924 -3065.83552569
entropy T*S EENTRO = 0.02413477
eigenvalues EBANDS = -777.07840878
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.86354613 eV
energy without entropy = -136.88768090 energy(sigma->0) = -136.87159106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1462934E+01 (-0.4720994E+00)
number of electron 64.0000003 magnetization
augmentation part 0.4632045 magnetization
Broyden mixing:
rms(total) = 0.59955E+00 rms(broyden)= 0.59935E+00
rms(prec ) = 0.66202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
1.2553 1.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3510.80973124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.17873380
PAW double counting = 5303.54185721 -5205.32658200
entropy T*S EENTRO = 0.02154948
eigenvalues EBANDS = -734.64146793
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.40061215 eV
energy without entropy = -135.42216162 energy(sigma->0) = -135.40779531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6298892E+00 (-0.9233379E-01)
number of electron 64.0000002 magnetization
augmentation part 0.4942038 magnetization
Broyden mixing:
rms(total) = 0.20699E+00 rms(broyden)= 0.20696E+00
rms(prec ) = 0.24812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.2267 1.1166 1.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3531.54315882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.03603940
PAW double counting = 6198.21046205 -6100.19647982
entropy T*S EENTRO = 0.01940774
eigenvalues EBANDS = -714.93202207
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.77072299 eV
energy without entropy = -134.79013073 energy(sigma->0) = -134.77719224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1581231E+00 (-0.2792710E-01)
number of electron 64.0000002 magnetization
augmentation part 0.4992951 magnetization
Broyden mixing:
rms(total) = 0.58792E-01 rms(broyden)= 0.58746E-01
rms(prec ) = 0.95055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
2.2082 1.1617 1.1617 0.9982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3553.18426601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.53342195
PAW double counting = 6655.76696034 -6557.89010658
entropy T*S EENTRO = 0.01871175
eigenvalues EBANDS = -694.49234991
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.61259993 eV
energy without entropy = -134.63131168 energy(sigma->0) = -134.61883718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2058399E-01 (-0.4998763E-02)
number of electron 64.0000003 magnetization
augmentation part 0.4930539 magnetization
Broyden mixing:
rms(total) = 0.39968E-01 rms(broyden)= 0.39951E-01
rms(prec ) = 0.68074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
2.0847 2.0847 0.9631 1.1778 1.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3560.61934373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.81623974
PAW double counting = 6651.87974284 -6553.99449138
entropy T*S EENTRO = 0.01834380
eigenvalues EBANDS = -687.32753575
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59201593 eV
energy without entropy = -134.61035973 energy(sigma->0) = -134.59813053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9658680E-02 (-0.9814460E-03)
number of electron 64.0000003 magnetization
augmentation part 0.4929934 magnetization
Broyden mixing:
rms(total) = 0.16218E-01 rms(broyden)= 0.16214E-01
rms(prec ) = 0.41508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
2.4873 2.4873 1.0062 1.0062 1.1303 1.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3566.33555070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.96259285
PAW double counting = 6611.17856980 -6513.25762557
entropy T*S EENTRO = 0.01906081
eigenvalues EBANDS = -681.78443299
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58235725 eV
energy without entropy = -134.60141807 energy(sigma->0) = -134.58871086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.4750668E-02 (-0.7384008E-03)
number of electron 64.0000003 magnetization
augmentation part 0.4929476 magnetization
Broyden mixing:
rms(total) = 0.13049E-01 rms(broyden)= 0.13047E-01
rms(prec ) = 0.27975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
3.0200 2.5388 0.9515 1.2108 1.2108 1.1784 1.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3572.36153602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15100316
PAW double counting = 6602.83441075 -6504.89885860
entropy T*S EENTRO = 0.01901027
eigenvalues EBANDS = -675.95666469
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57760659 eV
energy without entropy = -134.59661686 energy(sigma->0) = -134.58394334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.4563083E-02 (-0.6286559E-03)
number of electron 64.0000003 magnetization
augmentation part 0.4921790 magnetization
Broyden mixing:
rms(total) = 0.10673E-01 rms(broyden)= 0.10668E-01
rms(prec ) = 0.17812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
3.8180 2.3799 2.3799 0.9682 1.1194 1.1194 1.0213 1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3576.59395297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20989079
PAW double counting = 6579.21699907 -6481.26826649
entropy T*S EENTRO = 0.01843046
eigenvalues EBANDS = -671.80029907
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58216967 eV
energy without entropy = -134.60060013 energy(sigma->0) = -134.58831315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6303135E-02 (-0.2740088E-03)
number of electron 64.0000003 magnetization
augmentation part 0.4929064 magnetization
Broyden mixing:
rms(total) = 0.57033E-02 rms(broyden)= 0.56996E-02
rms(prec ) = 0.93961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7737
4.7546 2.4337 2.4337 1.0384 1.0384 1.1951 1.1951 0.9127 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3579.02444059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24784154
PAW double counting = 6582.92785588 -6484.97880393
entropy T*S EENTRO = 0.01881272
eigenvalues EBANDS = -669.41476697
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58847280 eV
energy without entropy = -134.60728553 energy(sigma->0) = -134.59474371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3798028E-02 (-0.1271378E-03)
number of electron 64.0000003 magnetization
augmentation part 0.4935445 magnetization
Broyden mixing:
rms(total) = 0.52597E-02 rms(broyden)= 0.52561E-02
rms(prec ) = 0.77200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7639
5.3031 2.4793 2.3454 1.1974 1.1974 0.9659 1.0958 1.0958 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3579.55423171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24044104
PAW double counting = 6580.35491199 -6482.40621811
entropy T*S EENTRO = 0.01894078
eigenvalues EBANDS = -668.88114336
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59227083 eV
energy without entropy = -134.61121161 energy(sigma->0) = -134.59858442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4017682E-02 (-0.4097368E-04)
number of electron 64.0000003 magnetization
augmentation part 0.4932334 magnetization
Broyden mixing:
rms(total) = 0.24722E-02 rms(broyden)= 0.24706E-02
rms(prec ) = 0.45311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
6.0848 2.8984 2.1720 1.8958 1.2225 1.2225 1.0945 0.9492 0.9492 0.9929
0.9929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3579.71899249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22856802
PAW double counting = 6583.97920072 -6486.03076612
entropy T*S EENTRO = 0.01878210
eigenvalues EBANDS = -668.70810928
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59628851 eV
energy without entropy = -134.61507061 energy(sigma->0) = -134.60254921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3250287E-02 (-0.2700315E-04)
number of electron 64.0000003 magnetization
augmentation part 0.4930030 magnetization
Broyden mixing:
rms(total) = 0.15040E-02 rms(broyden)= 0.15035E-02
rms(prec ) = 0.27635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9618
7.0908 3.2160 2.2912 2.2912 1.2048 1.2048 1.1905 1.1905 0.9529 0.9529
0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3579.88132025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21976190
PAW double counting = 6586.24281971 -6488.29536488
entropy T*S EENTRO = 0.01883366
eigenvalues EBANDS = -668.53929749
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59953880 eV
energy without entropy = -134.61837246 energy(sigma->0) = -134.60581669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1802083E-02 (-0.1621941E-04)
number of electron 64.0000003 magnetization
augmentation part 0.4928125 magnetization
Broyden mixing:
rms(total) = 0.12194E-02 rms(broyden)= 0.12191E-02
rms(prec ) = 0.18975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9729
7.4314 3.5992 2.3490 2.3490 1.3686 1.3686 0.9898 0.9898 1.1607 1.1607
1.0219 0.9297 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3580.00776047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21981526
PAW double counting = 6587.06958706 -6489.12269658
entropy T*S EENTRO = 0.01881795
eigenvalues EBANDS = -668.41413264
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60134088 eV
energy without entropy = -134.62015883 energy(sigma->0) = -134.60761353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8717498E-03 (-0.5481719E-05)
number of electron 64.0000003 magnetization
augmentation part 0.4929282 magnetization
Broyden mixing:
rms(total) = 0.61930E-03 rms(broyden)= 0.61875E-03
rms(prec ) = 0.10388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0650
8.1661 4.3181 2.6567 2.3520 1.5529 1.5529 0.9788 0.9788 1.1317 1.1317
1.1852 1.0153 0.9931 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3579.97817305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21642018
PAW double counting = 6585.00472363 -6487.05732914
entropy T*S EENTRO = 0.01880053
eigenvalues EBANDS = -668.44168333
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60221263 eV
energy without entropy = -134.62101316 energy(sigma->0) = -134.60847947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4553103E-03 (-0.3725213E-05)
number of electron 64.0000003 magnetization
augmentation part 0.4929737 magnetization
Broyden mixing:
rms(total) = 0.56048E-03 rms(broyden)= 0.56023E-03
rms(prec ) = 0.73628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1022
8.3233 4.9787 2.8275 2.5627 2.0572 0.9889 0.9889 1.2379 1.2379 1.1736
1.1736 1.1311 0.9371 0.9573 0.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3580.00395924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21740962
PAW double counting = 6584.31345238 -6486.36599431
entropy T*S EENTRO = 0.01881693
eigenvalues EBANDS = -668.41742186
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60266794 eV
energy without entropy = -134.62148487 energy(sigma->0) = -134.60894025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1593809E-03 (-0.8167684E-06)
number of electron 64.0000003 magnetization
augmentation part 0.4929542 magnetization
Broyden mixing:
rms(total) = 0.43238E-03 rms(broyden)= 0.43221E-03
rms(prec ) = 0.51759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1441
8.6091 5.4527 3.1430 2.4701 2.2918 1.4816 1.4816 0.9757 0.9757 1.1119
1.1119 1.1428 1.1428 1.0321 0.9411 0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3580.01074681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21769659
PAW double counting = 6584.01914554 -6486.07150194
entropy T*S EENTRO = 0.01883241
eigenvalues EBANDS = -668.41128165
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60282732 eV
energy without entropy = -134.62165973 energy(sigma->0) = -134.60910479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) :-0.6799941E-04 (-0.1065640E-05)
number of electron 64.0000003 magnetization
augmentation part 0.4929706 magnetization
Broyden mixing:
rms(total) = 0.42905E-03 rms(broyden)= 0.42887E-03
rms(prec ) = 0.49459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0843
8.5929 5.7304 3.1485 2.3582 2.3582 1.8820 0.9785 0.9785 1.0612 1.0612
1.1945 1.1945 1.2850 0.9545 0.9583 0.9583 0.7377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3580.01832855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21792923
PAW double counting = 6584.80941592 -6486.86173968
entropy T*S EENTRO = 0.01882017
eigenvalues EBANDS = -668.40402097
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60289532 eV
energy without entropy = -134.62171550 energy(sigma->0) = -134.60916871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.8428436E-05 (-0.2695954E-06)
number of electron 64.0000003 magnetization
augmentation part 0.4929706 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.98903711
-Hartree energ DENC = -3580.02178736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21804630
PAW double counting = 6584.99986993 -6487.05230213
entropy T*S EENTRO = 0.01881235
eigenvalues EBANDS = -668.40057138
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60290375 eV
energy without entropy = -134.62171610 energy(sigma->0) = -134.60917453
--------------------------------------------------------------------------------------------------------
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 -72.4521 2 -71.8476 3 -71.9767 4 -93.3785 5 -93.0126
6 -93.0935 7 -92.6317 8 -92.6118 9 -92.5459 10 -80.3336
11 -40.2449 12 -40.1610 13 -40.2320 14 -40.0874 15 -40.1026
16 -40.2176 17 -40.3414 18 -40.2218 19 -44.6384 20 -39.5762
21 -39.5838 22 -39.8675 23 -39.7570 24 -39.7370 25 -39.6559
26 -39.7168 27 -39.7052 28 -42.7402 29 -42.3980
E-fermi : -4.9821 XC(G=0): -1.8624 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6899 2.00000
2 -20.2065 2.00000
3 -20.1889 2.00000
4 -19.4834 2.00000
5 -13.6641 2.00000
6 -13.0655 2.00000
7 -12.6570 2.00000
8 -12.6116 2.00000
9 -12.2700 2.00000
10 -11.2792 2.00000
11 -11.0980 2.00000
12 -10.8023 2.00000
13 -9.4358 2.00000
14 -9.2536 2.00000
15 -9.1531 2.00000
16 -8.8261 2.00000
17 -8.7999 2.00000
18 -8.3349 2.00000
19 -8.2756 2.00000
20 -7.9380 2.00000
21 -7.8797 2.00000
22 -7.6806 2.00000
23 -7.4802 2.00000
24 -7.3393 2.00000
25 -7.2552 2.00000
26 -7.1681 2.00000
27 -7.0972 2.00000
28 -6.9847 2.00000
29 -6.9054 2.00000
30 -5.8922 2.00000
31 -5.3452 2.02770
32 -5.1393 1.97272
33 -0.6245 -0.00000
34 -0.3593 -0.00000
35 -0.0850 -0.00000
36 0.0955 -0.00000
37 0.2536 -0.00000
38 0.4074 0.00000
39 0.5133 0.00000
40 0.6554 0.00000
41 0.7250 0.00000
42 0.7650 0.00000
43 0.9103 0.00000
44 0.9450 0.00000
45 1.0315 0.00000
46 1.1121 0.00000
47 1.2064 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6898 2.00000
2 -20.2064 2.00000
3 -20.1889 2.00000
4 -19.4834 2.00000
5 -13.6640 2.00000
6 -13.0655 2.00000
7 -12.6570 2.00000
8 -12.6116 2.00000
9 -12.2699 2.00000
10 -11.2790 2.00000
11 -11.0977 2.00000
12 -10.8022 2.00000
13 -9.4356 2.00000
14 -9.2535 2.00000
15 -9.1530 2.00000
16 -8.8260 2.00000
17 -8.7998 2.00000
18 -8.3349 2.00000
19 -8.2755 2.00000
20 -7.9380 2.00000
21 -7.8798 2.00000
22 -7.6806 2.00000
23 -7.4800 2.00000
24 -7.3390 2.00000
25 -7.2551 2.00000
26 -7.1681 2.00000
27 -7.0971 2.00000
28 -6.9847 2.00000
29 -6.9053 2.00000
30 -5.8920 2.00000
31 -5.3448 2.02783
32 -5.1392 1.97235
33 -0.6334 -0.00000
34 -0.2824 -0.00000
35 -0.0505 -0.00000
36 0.1139 -0.00000
37 0.1842 -0.00000
38 0.4472 0.00000
39 0.5077 0.00000
40 0.6976 0.00000
41 0.7789 0.00000
42 0.7996 0.00000
43 0.8529 0.00000
44 0.9115 0.00000
45 0.9721 0.00000
46 1.0331 0.00000
47 1.1616 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6898 2.00000
2 -20.2064 2.00000
3 -20.1889 2.00000
4 -19.4834 2.00000
5 -13.6639 2.00000
6 -13.0655 2.00000
7 -12.6570 2.00000
8 -12.6116 2.00000
9 -12.2699 2.00000
10 -11.2790 2.00000
11 -11.0978 2.00000
12 -10.8023 2.00000
13 -9.4356 2.00000
14 -9.2535 2.00000
15 -9.1530 2.00000
16 -8.8260 2.00000
17 -8.7997 2.00000
18 -8.3349 2.00000
19 -8.2756 2.00000
20 -7.9379 2.00000
21 -7.8796 2.00000
22 -7.6806 2.00000
23 -7.4801 2.00000
24 -7.3392 2.00000
25 -7.2551 2.00000
26 -7.1681 2.00000
27 -7.0973 2.00000
28 -6.9847 2.00000
29 -6.9054 2.00000
30 -5.8917 2.00000
31 -5.3447 2.02790
32 -5.1390 1.97192
33 -0.6333 -0.00000
34 -0.3538 -0.00000
35 0.0013 -0.00000
36 0.1219 -0.00000
37 0.2680 -0.00000
38 0.3941 0.00000
39 0.5193 0.00000
40 0.5876 0.00000
41 0.6827 0.00000
42 0.7567 0.00000
43 0.8573 0.00000
44 1.0314 0.00000
45 1.0373 0.00000
46 1.1184 0.00000
47 1.1581 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6897 2.00000
2 -20.2064 2.00000
3 -20.1889 2.00000
4 -19.4833 2.00000
5 -13.6639 2.00000
6 -13.0654 2.00000
7 -12.6569 2.00000
8 -12.6116 2.00000
9 -12.2698 2.00000
10 -11.2788 2.00000
11 -11.0976 2.00000
12 -10.8021 2.00000
13 -9.4356 2.00000
14 -9.2533 2.00000
15 -9.1530 2.00000
16 -8.8259 2.00000
17 -8.7996 2.00000
18 -8.3348 2.00000
19 -8.2754 2.00000
20 -7.9379 2.00000
21 -7.8798 2.00000
22 -7.6806 2.00000
23 -7.4800 2.00000
24 -7.3390 2.00000
25 -7.2550 2.00000
26 -7.1681 2.00000
27 -7.0972 2.00000
28 -6.9846 2.00000
29 -6.9054 2.00000
30 -5.8917 2.00000
31 -5.3445 2.02795
32 -5.1389 1.97163
33 -0.6405 -0.00000
34 -0.2915 -0.00000
35 0.0266 -0.00000
36 0.1653 -0.00000
37 0.2360 -0.00000
38 0.4315 0.00000
39 0.5197 0.00000
40 0.5848 0.00000
41 0.7267 0.00000
42 0.8085 0.00000
43 0.8771 0.00000
44 0.9350 0.00000
45 0.9953 0.00000
46 1.0261 0.00000
47 1.0748 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 -9.879
0.000 0.001 -9.879 -0.004 -0.002 -12.989 -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 -9.879 -0.002 -0.021 -12.988
total augmentation occupancy for first ion, spin component: 1
7.506 -3.432 -0.015 0.001 0.018 0.003 -0.002 -0.007
-3.432 1.646 0.024 0.003 -0.012 -0.003 0.001 0.004
-0.015 0.024 2.359 0.014 0.023 -0.432 -0.009 -0.006
0.001 0.003 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 2180.91229 -166.42539 -174.49979 186.00513 -68.11325 27.06311
Hartree 2514.52761 544.73427 520.75929 99.23710 -52.89856 19.11740
E(xc) -230.19257 -230.86985 -230.82258 0.15383 -0.01765 0.11612
Local -5335.51661 -1032.78978 -999.54030 -281.44977 121.38688 -41.20783
n-local 108.89003 106.60224 104.36573 1.46520 0.62936 0.37103
augment -20.34453 -20.04919 -20.90895 0.06184 0.22460 -0.27555
Kinetic 773.01365 790.05577 791.94383 -5.47399 -1.21111 -5.20821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2408314 -3.2726434 -3.2334713 -0.0006542 0.0002724 -0.0239283
in kB -2.4038827 -2.4274792 -2.3984234 -0.0004852 0.0002021 -0.0177488
external PRESSURE = -2.4099284 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 0.638E-01 -.126E+01 -.268E+00 -.272E-03 0.685E-03 0.100E-03
-.596E+02 -.997E+01 -.285E+02 0.588E+02 0.104E+02 0.272E+02 0.804E+00 -.438E+00 0.128E+01 0.457E-03 0.185E-03 0.251E-03
0.163E+02 0.458E+02 0.686E+02 -.105E+02 -.452E+02 -.620E+02 -.580E+01 -.537E+00 -.664E+01 -.295E-03 -.757E-03 -.239E-03
0.344E+02 -.954E+02 -.102E+03 -.351E+02 0.965E+02 0.105E+03 0.694E+00 -.110E+01 -.254E+01 -.248E-02 -.117E-02 0.964E-03
0.124E+03 -.304E+01 0.197E+02 -.126E+03 0.348E+01 -.201E+02 0.246E+01 -.429E+00 0.388E+00 0.122E-02 0.873E-04 0.269E-03
-.780E+01 0.141E+03 -.142E+02 0.837E+01 -.143E+03 0.144E+02 -.567E+00 0.213E+01 -.227E+00 -.731E-03 0.114E-02 0.583E-04
-.762E+02 0.140E+01 0.121E+03 0.758E+02 -.182E+01 -.123E+03 0.356E+00 0.422E+00 0.221E+01 0.216E-03 0.514E-05 0.771E-03
-.111E+03 -.604E+02 -.332E+02 0.112E+03 0.611E+02 0.333E+02 -.181E+01 -.649E+00 -.900E-01 -.464E-03 -.311E-03 -.250E-04
0.260E+02 0.478E+02 -.128E+03 -.266E+02 -.485E+02 0.130E+03 0.553E+00 0.617E+00 -.236E+01 0.659E-03 0.307E-03 -.329E-03
-.591E+02 -.119E+03 0.812E+02 0.928E+02 0.114E+03 -.678E+02 -.337E+02 0.531E+01 -.134E+02 -.261E-02 0.487E-03 -.118E-02
0.235E+02 -.464E+02 -.140E+02 -.254E+02 0.490E+02 0.143E+02 0.183E+01 -.253E+01 -.350E+00 -.119E-03 -.100E-03 0.351E-04
-.142E+02 -.802E+01 -.477E+02 0.162E+02 0.754E+01 0.502E+02 -.192E+01 0.479E+00 -.251E+01 -.184E-03 -.139E-04 0.113E-03
0.233E+02 -.360E+02 0.380E+01 -.240E+02 0.390E+02 -.388E+01 0.784E+00 -.299E+01 0.642E-01 0.413E-04 0.399E-05 0.248E-04
0.268E+02 0.172E+02 -.261E+02 -.284E+02 -.186E+02 0.284E+02 0.160E+01 0.141E+01 -.223E+01 0.184E-04 0.315E-04 0.226E-04
0.214E+02 0.155E+02 0.366E+02 -.222E+02 -.168E+02 -.393E+02 0.771E+00 0.129E+01 0.267E+01 0.859E-05 0.219E-04 0.445E-04
-.129E+02 0.297E+02 0.287E+02 0.148E+02 -.302E+02 -.310E+02 -.190E+01 0.519E+00 0.233E+01 -.600E-04 -.290E-04 -.468E-04
0.243E+02 0.411E+02 0.524E+00 -.266E+02 -.431E+02 -.705E+00 0.232E+01 0.202E+01 0.186E+00 -.141E-04 0.483E-04 0.213E-04
-.119E+02 0.249E+02 -.368E+02 0.134E+02 -.253E+02 0.395E+02 -.155E+01 0.450E+00 -.265E+01 -.649E-04 -.286E-04 0.810E-04
0.291E+02 -.399E+02 0.978E+02 -.318E+02 0.421E+02 -.105E+03 0.271E+01 -.220E+01 0.751E+01 -.665E-03 0.358E-03 -.118E-02
-.157E+02 -.344E+02 0.360E+02 0.165E+02 0.369E+02 -.376E+02 -.753E+00 -.251E+01 0.157E+01 0.931E-04 0.882E-04 -.652E-04
-.244E+02 0.354E+02 0.314E+02 0.257E+02 -.378E+02 -.328E+02 -.128E+01 0.243E+01 0.134E+01 0.792E-04 -.616E-04 -.532E-04
-.266E+02 -.155E+02 0.276E+02 0.280E+02 0.161E+02 -.303E+02 -.138E+01 -.575E+00 0.265E+01 0.104E-03 0.177E-04 -.532E-04
-.286E+02 0.162E+02 -.244E+02 0.304E+02 -.181E+02 0.260E+02 -.179E+01 0.185E+01 -.164E+01 0.933E-04 -.234E-04 0.477E-04
-.889E+01 -.395E+02 -.222E+02 0.863E+01 0.421E+02 0.237E+02 0.263E+00 -.262E+01 -.152E+01 0.487E-04 0.410E-04 0.910E-04
0.225E+02 -.161E+02 -.292E+02 -.251E+02 0.177E+02 0.297E+02 0.257E+01 -.161E+01 -.444E+00 -.142E-04 0.621E-04 0.115E-03
-.156E+02 0.343E+01 -.449E+02 0.173E+02 -.319E+01 0.474E+02 -.168E+01 -.237E+00 -.250E+01 0.601E-04 0.239E-04 0.102E-03
0.494E+01 0.450E+02 -.148E+02 -.569E+01 -.479E+02 0.144E+02 0.752E+00 0.294E+01 0.364E+00 -.414E-05 -.770E-04 0.712E-04
0.254E+02 0.737E+02 0.413E+02 -.281E+02 -.799E+02 -.440E+02 0.270E+01 0.615E+01 0.272E+01 0.929E-04 0.185E-03 0.724E-04
0.346E+02 -.421E+02 0.559E+01 -.397E+02 0.471E+02 -.473E+01 0.512E+01 -.502E+01 -.857E+00 0.404E-03 -.398E-03 -.929E-04
-----------------------------------------------------------------------------------------------
0.277E+02 -.330E+01 0.149E+02 0.711E-14 -.142E-13 0.178E-13 -.277E+02 0.330E+01 -.149E+02 -.438E-02 0.808E-03 -.710E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.29090 5.54464 6.24442 0.004284 0.002567 -0.001868
11.22006 5.88730 6.60295 0.001513 -0.000496 -0.000054
8.94131 5.37575 5.00599 0.010243 -0.003321 -0.002481
5.31987 6.92318 6.49139 -0.007393 0.000141 0.014194
2.56363 5.67206 5.95333 -0.009948 0.009034 0.000019
4.96782 3.92335 6.30371 0.003043 -0.002591 0.007561
10.62793 5.67730 4.96766 -0.008705 -0.005553 -0.005163
12.76671 6.62267 6.92869 0.003381 0.004294 0.002083
10.25222 5.28087 7.92817 -0.001905 -0.008614 0.001013
6.41478 7.16298 5.25381 0.001847 0.008652 -0.005737
4.44372 8.11799 6.64916 -0.007163 0.000612 0.009477
6.21068 6.69324 7.65887 -0.001978 -0.001288 0.000000
2.20108 7.11905 5.91980 0.003178 -0.008332 -0.007968
1.79623 4.98523 7.03454 -0.003867 0.005195 -0.005047
2.19951 5.03861 4.64972 0.001321 -0.002359 -0.002238
5.90008 3.67479 5.16250 -0.003333 0.000089 -0.001740
3.82903 2.96181 6.21043 -0.000365 -0.001730 0.005379
5.71215 3.70980 7.57960 0.003261 0.003343 -0.004544
6.07000 7.41924 4.38295 -0.005002 0.005719 0.002534
11.00174 6.91225 4.21119 0.003665 0.000395 -0.000112
11.24619 4.48402 4.31228 0.006302 -0.000500 -0.001504
13.43818 6.89577 5.62034 -0.001155 0.003722 -0.000397
13.64298 5.71577 7.73215 0.000066 -0.000141 -0.003885
12.63534 7.91139 7.67706 -0.000644 -0.002965 0.000361
9.00217 6.06686 8.14865 -0.002460 0.000885 -0.002019
11.10019 5.41086 9.15629 0.000690 0.000844 0.001621
9.88845 3.84284 7.75011 0.002367 0.002228 0.001366
8.56344 4.51672 4.61884 0.004306 -0.001677 0.001997
8.22014 6.08930 5.12243 0.004452 -0.008152 -0.002848
-----------------------------------------------------------------------------------
total drift: -0.014257 0.003511 -0.012022
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.6029037517 eV
energy without entropy= -134.6217160980 energy(sigma->0) = -134.60917453
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194 0.006 3.169
2 0.969 2.198 0.006 3.174
3 0.957 2.251 0.013 3.221
4 0.681 0.970 0.260 1.911
5 0.693 0.988 0.166 1.847
6 0.693 0.992 0.164 1.849
7 0.678 0.983 0.241 1.902
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 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 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 11.14 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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): 143.298
User time (sec): 142.182
System time (sec): 1.116
Elapsed time (sec): 143.435
Maximum memory used (kb): 1197416.
Average memory used (kb): N/A
Minor page faults: 158002
Major page faults: 0
Voluntary context switches: 2097