./iterations/neb1_max2_image01_iter27_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 22:44:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.309 0.445 0.518- 4 1.73 5 1.76 6 1.76
2 0.727 0.506 0.553- 8 1.74 9 1.74 7 1.76
3 0.578 0.459 0.419- 28 1.01 29 1.03 7 1.70
4 0.375 0.561 0.541- 12 1.49 11 1.49 10 1.68 1 1.73
5 0.193 0.455 0.494- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.354 0.309 0.524- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.689 0.487 0.415- 21 1.49 20 1.51 3 1.70 2 1.76
8 0.830 0.568 0.579- 22 1.50 23 1.50 24 1.50 2 1.74
9 0.662 0.456 0.662- 27 1.49 25 1.50 26 1.50 2 1.74
10 0.445 0.590 0.436- 19 0.96 4 1.68
11 0.316 0.660 0.555- 4 1.49
12 0.436 0.541 0.635- 4 1.49
13 0.170 0.576 0.491- 5 1.49
14 0.143 0.398 0.584- 5 1.49
15 0.170 0.403 0.385- 5 1.49
16 0.416 0.289 0.428- 6 1.49
17 0.278 0.230 0.515- 6 1.49
18 0.404 0.292 0.630- 6 1.49
19 0.424 0.603 0.361- 10 0.96
20 0.712 0.592 0.353- 7 1.51
21 0.731 0.389 0.360- 7 1.49
22 0.874 0.591 0.470- 8 1.50
23 0.888 0.492 0.646- 8 1.50
24 0.821 0.675 0.642- 8 1.50
25 0.579 0.522 0.681- 9 1.50
26 0.719 0.467 0.765- 9 1.50
27 0.638 0.336 0.648- 9 1.49
28 0.552 0.389 0.386- 3 1.01
29 0.531 0.520 0.429- 3 1.03
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.308917140 0.445015570 0.518431820
0.727229400 0.506442290 0.552611450
0.577944040 0.458906080 0.419296110
0.374761020 0.561380090 0.540555310
0.193352410 0.455301610 0.493971660
0.354344340 0.309449100 0.523505800
0.689034750 0.486873680 0.415320550
0.829963550 0.568017080 0.579499630
0.662455930 0.455932330 0.662172780
0.444743090 0.590482360 0.435655370
0.316125000 0.660496190 0.555271380
0.436460410 0.541240940 0.635232930
0.169830640 0.575918520 0.491286580
0.142704850 0.398166130 0.584268280
0.169627800 0.402634110 0.385216000
0.416231920 0.289109790 0.428051970
0.278268490 0.229622890 0.515436140
0.403939020 0.292069200 0.629616780
0.423641340 0.603050690 0.360906500
0.712190310 0.591768580 0.352727950
0.731415780 0.388743460 0.360410230
0.874412000 0.590708370 0.470320360
0.888298740 0.492387700 0.646489470
0.820887360 0.675454070 0.641772470
0.579081790 0.521574360 0.681091170
0.718569260 0.466878900 0.764930960
0.637653650 0.336145580 0.647851300
0.551737320 0.389081210 0.385543810
0.530612620 0.520117420 0.428975760
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)
0.30891714 0.44501557 0.51843182
0.72722940 0.50644229 0.55261145
0.57794404 0.45890608 0.41929611
0.37476102 0.56138009 0.54055531
0.19335241 0.45530161 0.49397166
0.35434434 0.30944910 0.52350580
0.68903475 0.48687368 0.41532055
0.82996355 0.56801708 0.57949963
0.66245593 0.45593233 0.66217278
0.44474309 0.59048236 0.43565537
0.31612500 0.66049619 0.55527138
0.43646041 0.54124094 0.63523293
0.16983064 0.57591852 0.49128658
0.14270485 0.39816613 0.58426828
0.16962780 0.40263411 0.38521600
0.41623192 0.28910979 0.42805197
0.27826849 0.22962289 0.51543614
0.40393902 0.29206920 0.62961678
0.42364134 0.60305069 0.36090650
0.71219031 0.59176858 0.35272795
0.73141578 0.38874346 0.36041023
0.87441200 0.59070837 0.47032036
0.88829874 0.49238770 0.64648947
0.82088736 0.67545407 0.64177247
0.57908179 0.52157436 0.68109117
0.71856926 0.46687890 0.76493096
0.63765365 0.33614558 0.64785130
0.55173732 0.38908121 0.38554381
0.53061262 0.52011742 0.42897576
position of ions in cartesian coordinates (Angst):
4.63375710 5.34018684 6.22118184
10.90844100 6.07730748 6.63133740
8.66916060 5.50687296 5.03155332
5.62141530 6.73656108 6.48666372
2.90028615 5.46361932 5.92765992
5.31516510 3.71338920 6.28206960
10.33552125 5.84248416 4.98384660
12.44945325 6.81620496 6.95399556
9.93683895 5.47118796 7.94607336
6.67114635 7.08578832 5.22786444
4.74187500 7.92595428 6.66325656
6.54690615 6.49489128 7.62279516
2.54745960 6.91102224 5.89543896
2.14057275 4.77799356 7.01121936
2.54441700 4.83160932 4.62259200
6.24347880 3.46931748 5.13662364
4.17402735 2.75547468 6.18523368
6.05908530 3.50483040 7.55540136
6.35462010 7.23660828 4.33087800
10.68285465 7.10122296 4.23273540
10.97123670 4.66492152 4.32492276
13.11618000 7.08850044 5.64384432
13.32448110 5.90865240 7.75787364
12.31331040 8.10544884 7.70126964
8.68622685 6.25889232 8.17309404
10.77853890 5.60254680 9.17917152
9.56480475 4.03374696 7.77421560
8.27605980 4.66897452 4.62652572
7.95918930 6.24140904 5.14770912
--------------------------------------------------------------------------------------------------------
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 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. 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 2428
Maximum index for augmentation-charges 4343 (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) : 0.4092588E+03 (-0.1590642E+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 = 2032.22406791
-Hartree energ DENC = -3542.37386759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11679796
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02468235
eigenvalues EBANDS = -341.34890081
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.25879668 eV
energy without entropy = 409.28347903 energy(sigma->0) = 409.26702413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4196102E+03 (-0.4008919E+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 = 2032.22406791
-Hartree energ DENC = -3542.37386759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11679796
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00734229
eigenvalues EBANDS = -760.99113032
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.35140819 eV
energy without entropy = -10.35875048 energy(sigma->0) = -10.35385562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1305351E+03 (-0.1299137E+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 = 2032.22406791
-Hartree energ DENC = -3542.37386759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11679796
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01027438
eigenvalues EBANDS = -891.52913596
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.88648175 eV
energy without entropy = -140.89675612 energy(sigma->0) = -140.88990654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7916604E+01 (-0.7902119E+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 = 2032.22406791
-Hartree energ DENC = -3542.37386759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11679796
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01553980
eigenvalues EBANDS = -899.45100585
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.80308621 eV
energy without entropy = -148.81862601 energy(sigma->0) = -148.80826614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1923749E+00 (-0.1922696E+00)
number of electron 64.0000003 magnetization
augmentation part 1.0340514 magnetization
Broyden mixing:
rms(total) = 0.24803E+01 rms(broyden)= 0.24791E+01
rms(prec ) = 0.27946E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3542.37386759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11679796
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01564772
eigenvalues EBANDS = -899.64348868
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.99546113 eV
energy without entropy = -149.01110884 energy(sigma->0) = -149.00067703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1242043E+02 (-0.3645489E+01)
number of electron 64.0000001 magnetization
augmentation part 0.5986135 magnetization
Broyden mixing:
rms(total) = 0.13156E+01 rms(broyden)= 0.13154E+01
rms(prec ) = 0.14090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3655.34630446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.85815919
PAW double counting = 3169.58138059 -3070.88603218
entropy T*S EENTRO = 0.01758827
eigenvalues EBANDS = -780.66987791
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.57502716 eV
energy without entropy = -136.59261542 energy(sigma->0) = -136.58088991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1503459E+01 (-0.4791862E+00)
number of electron 64.0000000 magnetization
augmentation part 0.4706897 magnetization
Broyden mixing:
rms(total) = 0.59750E+00 rms(broyden)= 0.59727E+00
rms(prec ) = 0.66043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
1.3223 1.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3701.07600270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.67201809
PAW double counting = 5356.17463357 -5257.99180789
entropy T*S EENTRO = 0.01418846
eigenvalues EBANDS = -736.73465710
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.07156823 eV
energy without entropy = -135.08575669 energy(sigma->0) = -135.07629772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6269125E+00 (-0.8852657E-01)
number of electron 64.0000000 magnetization
augmentation part 0.4984735 magnetization
Broyden mixing:
rms(total) = 0.20979E+00 rms(broyden)= 0.20977E+00
rms(prec ) = 0.25264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
2.2120 1.1284 1.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3721.61192111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.46463167
PAW double counting = 6227.86495873 -6129.87852544
entropy T*S EENTRO = 0.01606686
eigenvalues EBANDS = -717.16992582
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.44465577 eV
energy without entropy = -134.46072263 energy(sigma->0) = -134.45001139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1708976E+00 (-0.2741381E-01)
number of electron 64.0000000 magnetization
augmentation part 0.5057331 magnetization
Broyden mixing:
rms(total) = 0.57361E-01 rms(broyden)= 0.57314E-01
rms(prec ) = 0.95600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
2.2263 1.0639 1.2179 1.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3743.82854005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.97127446
PAW double counting = 6671.81769686 -6573.96798037
entropy T*S EENTRO = 0.01698203
eigenvalues EBANDS = -696.15325045
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27375817 eV
energy without entropy = -134.29074019 energy(sigma->0) = -134.27941884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2521961E-01 (-0.6878258E-02)
number of electron 64.0000000 magnetization
augmentation part 0.4981820 magnetization
Broyden mixing:
rms(total) = 0.40309E-01 rms(broyden)= 0.40289E-01
rms(prec ) = 0.67107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
2.2443 2.2443 0.9454 1.1737 1.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3753.28380357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.33597195
PAW double counting = 6678.52417085 -6580.66886259
entropy T*S EENTRO = 0.01748435
eigenvalues EBANDS = -687.04355891
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.24853856 eV
energy without entropy = -134.26602291 energy(sigma->0) = -134.25436668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9198729E-02 (-0.1198661E-02)
number of electron 64.0000000 magnetization
augmentation part 0.4992204 magnetization
Broyden mixing:
rms(total) = 0.17025E-01 rms(broyden)= 0.17021E-01
rms(prec ) = 0.39900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5309
2.4362 2.4362 0.9930 0.9930 1.1636 1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3758.54025306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.43492860
PAW double counting = 6623.98943292 -6526.09315879
entropy T*S EENTRO = 0.01711788
eigenvalues EBANDS = -681.91746672
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.23933983 eV
energy without entropy = -134.25645771 energy(sigma->0) = -134.24504579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3253950E-02 (-0.6731835E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4999964 magnetization
Broyden mixing:
rms(total) = 0.13797E-01 rms(broyden)= 0.13795E-01
rms(prec ) = 0.28759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5984
2.9632 2.5954 0.9522 1.1836 1.1836 1.1555 1.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3763.34713524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.58825706
PAW double counting = 6628.20850375 -6530.30349872
entropy T*S EENTRO = 0.01717813
eigenvalues EBANDS = -677.26945022
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.23608588 eV
energy without entropy = -134.25326402 energy(sigma->0) = -134.24181193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.3422706E-02 (-0.4958287E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4992301 magnetization
Broyden mixing:
rms(total) = 0.96267E-02 rms(broyden)= 0.96236E-02
rms(prec ) = 0.17529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
3.9039 2.3732 2.2811 1.1400 1.1400 0.9591 0.9813 0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3767.44136352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.64827740
PAW double counting = 6604.11643052 -6506.19589700
entropy T*S EENTRO = 0.01749621
eigenvalues EBANDS = -673.25451154
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.23950859 eV
energy without entropy = -134.25700480 energy(sigma->0) = -134.24534066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6633599E-02 (-0.3065276E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4990831 magnetization
Broyden mixing:
rms(total) = 0.82361E-02 rms(broyden)= 0.82317E-02
rms(prec ) = 0.12026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
4.3867 2.3987 2.3987 1.1885 1.1885 0.9381 0.8930 0.9844 0.9844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3770.12513080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69782835
PAW double counting = 6609.55244941 -6511.63161627
entropy T*S EENTRO = 0.01750333
eigenvalues EBANDS = -670.62723556
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.24614219 eV
energy without entropy = -134.26364552 energy(sigma->0) = -134.25197663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5005594E-02 (-0.1629632E-03)
number of electron 64.0000000 magnetization
augmentation part 0.5001164 magnetization
Broyden mixing:
rms(total) = 0.43979E-02 rms(broyden)= 0.43937E-02
rms(prec ) = 0.71671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7302
4.8859 2.3807 2.3807 1.0861 1.0861 1.2307 1.2307 1.1211 0.9500 0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3770.66972821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.68706636
PAW double counting = 6606.60679695 -6508.68836657
entropy T*S EENTRO = 0.01738022
eigenvalues EBANDS = -670.07435589
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25114778 eV
energy without entropy = -134.26852800 energy(sigma->0) = -134.25694119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4002609E-02 (-0.6266642E-04)
number of electron 64.0000000 magnetization
augmentation part 0.4997971 magnetization
Broyden mixing:
rms(total) = 0.46949E-02 rms(broyden)= 0.46930E-02
rms(prec ) = 0.63492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
5.6626 2.7262 2.3546 1.6176 1.2095 1.2095 1.0262 1.0262 0.9971 0.9971
0.8170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3770.96667870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.67972290
PAW double counting = 6610.62421038 -6512.70743817
entropy T*S EENTRO = 0.01741555
eigenvalues EBANDS = -669.77244170
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25515039 eV
energy without entropy = -134.27256594 energy(sigma->0) = -134.26095557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1997225E-02 (-0.1189994E-04)
number of electron 64.0000000 magnetization
augmentation part 0.4999663 magnetization
Broyden mixing:
rms(total) = 0.35017E-02 rms(broyden)= 0.35015E-02
rms(prec ) = 0.47757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
6.6570 3.0783 2.3017 1.7295 1.7295 1.0919 1.0919 1.2024 1.2024 0.9082
0.9340 0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3771.06170668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.67100002
PAW double counting = 6610.57797247 -6512.66048862
entropy T*S EENTRO = 0.01742582
eigenvalues EBANDS = -669.67140996
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25714761 eV
energy without entropy = -134.27457343 energy(sigma->0) = -134.26295622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2528885E-02 (-0.4992563E-04)
number of electron 64.0000000 magnetization
augmentation part 0.4998090 magnetization
Broyden mixing:
rms(total) = 0.19996E-02 rms(broyden)= 0.19975E-02
rms(prec ) = 0.27304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8773
6.9300 3.4780 2.2880 2.2880 1.1224 1.1224 1.2002 1.2002 1.1017 0.9404
0.8661 0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3771.19854013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66825685
PAW double counting = 6612.15538368 -6514.23711701
entropy T*S EENTRO = 0.01746912
eigenvalues EBANDS = -669.53518835
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25967650 eV
energy without entropy = -134.27714562 energy(sigma->0) = -134.26549954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6700477E-03 (-0.8104468E-05)
number of electron 64.0000000 magnetization
augmentation part 0.4998330 magnetization
Broyden mixing:
rms(total) = 0.11444E-02 rms(broyden)= 0.11434E-02
rms(prec ) = 0.16718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
7.4481 3.5194 2.3603 2.3603 1.1570 1.1570 1.3395 1.0918 1.0918 1.0365
1.0365 0.9670 0.9670 0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3771.18684260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66507287
PAW double counting = 6612.09600361 -6514.17853287
entropy T*S EENTRO = 0.01745882
eigenvalues EBANDS = -669.54356574
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26034655 eV
energy without entropy = -134.27780537 energy(sigma->0) = -134.26616615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5225929E-03 (-0.6812276E-05)
number of electron 64.0000000 magnetization
augmentation part 0.4995879 magnetization
Broyden mixing:
rms(total) = 0.11268E-02 rms(broyden)= 0.11260E-02
rms(prec ) = 0.14879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9325
7.6940 4.2215 2.5317 2.5317 1.6957 1.0777 1.0777 1.1900 1.1900 1.1931
0.9188 0.9188 0.8633 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3771.22824628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66675204
PAW double counting = 6612.42031644 -6514.50318692
entropy T*S EENTRO = 0.01746188
eigenvalues EBANDS = -669.50402564
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26086914 eV
energy without entropy = -134.27833102 energy(sigma->0) = -134.26668977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4573330E-03 (-0.3462551E-05)
number of electron 64.0000000 magnetization
augmentation part 0.4995781 magnetization
Broyden mixing:
rms(total) = 0.69289E-03 rms(broyden)= 0.69267E-03
rms(prec ) = 0.85847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9963
8.2719 4.8663 2.7702 2.4899 2.0647 1.0682 1.0682 1.3966 1.0128 1.0128
1.1534 1.1534 0.9546 0.9546 0.9219 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3771.22602658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66625940
PAW double counting = 6611.65745302 -6513.73982455
entropy T*S EENTRO = 0.01745906
eigenvalues EBANDS = -669.50670616
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26132647 eV
energy without entropy = -134.27878553 energy(sigma->0) = -134.26714616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1438620E-03 (-0.1359995E-05)
number of electron 64.0000000 magnetization
augmentation part 0.4996705 magnetization
Broyden mixing:
rms(total) = 0.39316E-03 rms(broyden)= 0.39288E-03
rms(prec ) = 0.49532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0032
8.3983 5.3799 2.8757 2.4350 1.8805 1.8805 1.0448 1.0448 0.9969 0.9969
1.1664 1.1664 1.0084 1.0084 0.9610 0.9610 0.8497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3771.22759553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66613148
PAW double counting = 6610.96830528 -6513.05042714
entropy T*S EENTRO = 0.01745615
eigenvalues EBANDS = -669.50539993
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26147034 eV
energy without entropy = -134.27892649 energy(sigma->0) = -134.26728905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) :-0.6584334E-04 (-0.6940189E-06)
number of electron 64.0000000 magnetization
augmentation part 0.4997429 magnetization
Broyden mixing:
rms(total) = 0.31299E-03 rms(broyden)= 0.31286E-03
rms(prec ) = 0.37636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0453
8.6079 5.7140 3.2732 2.5554 2.1477 2.1477 1.0503 1.0503 1.0251 1.0251
1.1104 1.1104 1.2242 1.0909 1.0909 0.8879 0.8879 0.8157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3771.22468954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66590166
PAW double counting = 6611.06211895 -6513.14426831
entropy T*S EENTRO = 0.01745280
eigenvalues EBANDS = -669.50811108
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26153618 eV
energy without entropy = -134.27898897 energy(sigma->0) = -134.26735378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.4102625E-04 (-0.4055433E-06)
number of electron 64.0000000 magnetization
augmentation part 0.4997373 magnetization
Broyden mixing:
rms(total) = 0.25025E-03 rms(broyden)= 0.25018E-03
rms(prec ) = 0.28543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0614
8.9086 6.0762 3.4770 2.5781 2.1928 1.8793 1.8793 1.0537 1.0537 1.0075
1.0075 1.1540 1.1540 1.0734 1.0734 0.9390 0.9390 0.9233 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3771.23341289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66625603
PAW double counting = 6611.35695902 -6513.43918482
entropy T*S EENTRO = 0.01745331
eigenvalues EBANDS = -669.49970721
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26157720 eV
energy without entropy = -134.27903051 energy(sigma->0) = -134.26739497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.8470140E-05 (-0.1433226E-06)
number of electron 64.0000000 magnetization
augmentation part 0.4997373 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.22406791
-Hartree energ DENC = -3771.24079353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.66652907
PAW double counting = 6611.55326487 -6513.63555971
entropy T*S EENTRO = 0.01745521
eigenvalues EBANDS = -669.49254092
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26158567 eV
energy without entropy = -134.27904088 energy(sigma->0) = -134.26740408
--------------------------------------------------------------------------------------------------------
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 -72.5662 2 -71.7218 3 -71.5777 4 -93.5062 5 -93.1099
6 -93.1939 7 -92.4459 8 -92.5081 9 -92.4488 10 -80.6446
11 -40.2959 12 -40.2837 13 -40.3308 14 -40.2059 15 -40.2093
16 -40.3243 17 -40.4279 18 -40.3145 19 -45.0231 20 -39.3994
21 -39.4373 22 -39.7784 23 -39.6652 24 -39.6490 25 -39.5944
26 -39.6125 27 -39.6194 28 -42.5898 29 -42.0013
E-fermi : -4.8239 XC(G=0): -1.8475 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1133 2.00000
2 -20.3045 2.00000
3 -19.9996 2.00000
4 -19.3294 2.00000
5 -13.9876 2.00000
6 -13.1658 2.00000
7 -12.5866 2.00000
8 -12.5371 2.00000
9 -12.4346 2.00000
10 -11.6200 2.00000
11 -11.0361 2.00000
12 -10.7612 2.00000
13 -9.5430 2.00000
14 -9.3031 2.00000
15 -9.2055 2.00000
16 -8.7810 2.00000
17 -8.6885 2.00000
18 -8.3844 2.00000
19 -8.2220 2.00000
20 -8.1069 2.00000
21 -7.8533 2.00000
22 -7.7188 2.00000
23 -7.6064 2.00000
24 -7.4997 2.00000
25 -7.1981 2.00000
26 -7.0275 2.00000
27 -6.9846 2.00000
28 -6.8477 2.00000
29 -6.7058 2.00000
30 -6.0062 2.00000
31 -5.2052 2.02137
32 -4.9835 1.97905
33 -0.6739 -0.00000
34 -0.4090 -0.00000
35 -0.1184 -0.00000
36 0.1415 -0.00000
37 0.2894 -0.00000
38 0.3934 -0.00000
39 0.5316 0.00000
40 0.5923 0.00000
41 0.6983 0.00000
42 0.7937 0.00000
43 0.9132 0.00000
44 0.9707 0.00000
45 1.0467 0.00000
46 1.1283 0.00000
47 1.2180 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1131 2.00000
2 -20.3045 2.00000
3 -19.9995 2.00000
4 -19.3294 2.00000
5 -13.9875 2.00000
6 -13.1658 2.00000
7 -12.5865 2.00000
8 -12.5371 2.00000
9 -12.4345 2.00000
10 -11.6198 2.00000
11 -11.0360 2.00000
12 -10.7611 2.00000
13 -9.5427 2.00000
14 -9.3030 2.00000
15 -9.2054 2.00000
16 -8.7809 2.00000
17 -8.6884 2.00000
18 -8.3844 2.00000
19 -8.2218 2.00000
20 -8.1068 2.00000
21 -7.8534 2.00000
22 -7.7187 2.00000
23 -7.6063 2.00000
24 -7.4995 2.00000
25 -7.1980 2.00000
26 -7.0275 2.00000
27 -6.9846 2.00000
28 -6.8476 2.00000
29 -6.7057 2.00000
30 -6.0060 2.00000
31 -5.2048 2.02149
32 -4.9834 1.97883
33 -0.6816 -0.00000
34 -0.3430 -0.00000
35 -0.0727 -0.00000
36 0.1414 -0.00000
37 0.2286 -0.00000
38 0.4406 -0.00000
39 0.5060 0.00000
40 0.6712 0.00000
41 0.7657 0.00000
42 0.8077 0.00000
43 0.8300 0.00000
44 0.9462 0.00000
45 0.9508 0.00000
46 1.0447 0.00000
47 1.2344 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1132 2.00000
2 -20.3045 2.00000
3 -19.9995 2.00000
4 -19.3294 2.00000
5 -13.9875 2.00000
6 -13.1658 2.00000
7 -12.5865 2.00000
8 -12.5371 2.00000
9 -12.4345 2.00000
10 -11.6199 2.00000
11 -11.0360 2.00000
12 -10.7611 2.00000
13 -9.5428 2.00000
14 -9.3030 2.00000
15 -9.2054 2.00000
16 -8.7809 2.00000
17 -8.6883 2.00000
18 -8.3844 2.00000
19 -8.2219 2.00000
20 -8.1068 2.00000
21 -7.8533 2.00000
22 -7.7187 2.00000
23 -7.6064 2.00000
24 -7.4995 2.00000
25 -7.1979 2.00000
26 -7.0276 2.00000
27 -6.9847 2.00000
28 -6.8479 2.00000
29 -6.7056 2.00000
30 -6.0057 2.00000
31 -5.2047 2.02151
32 -4.9831 1.97817
33 -0.6809 -0.00000
34 -0.4159 -0.00000
35 -0.0133 -0.00000
36 0.1564 -0.00000
37 0.2818 -0.00000
38 0.4273 -0.00000
39 0.4835 -0.00000
40 0.5964 0.00000
41 0.6706 0.00000
42 0.7622 0.00000
43 0.8539 0.00000
44 1.0295 0.00000
45 1.0769 0.00000
46 1.0893 0.00000
47 1.1676 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1131 2.00000
2 -20.3045 2.00000
3 -19.9995 2.00000
4 -19.3293 2.00000
5 -13.9874 2.00000
6 -13.1658 2.00000
7 -12.5865 2.00000
8 -12.5370 2.00000
9 -12.4345 2.00000
10 -11.6197 2.00000
11 -11.0359 2.00000
12 -10.7609 2.00000
13 -9.5427 2.00000
14 -9.3029 2.00000
15 -9.2053 2.00000
16 -8.7808 2.00000
17 -8.6882 2.00000
18 -8.3843 2.00000
19 -8.2218 2.00000
20 -8.1068 2.00000
21 -7.8533 2.00000
22 -7.7187 2.00000
23 -7.6063 2.00000
24 -7.4994 2.00000
25 -7.1979 2.00000
26 -7.0276 2.00000
27 -6.9846 2.00000
28 -6.8478 2.00000
29 -6.7055 2.00000
30 -6.0058 2.00000
31 -5.2045 2.02158
32 -4.9831 1.97801
33 -0.6874 -0.00000
34 -0.3627 -0.00000
35 0.0413 -0.00000
36 0.1575 -0.00000
37 0.2895 -0.00000
38 0.4378 -0.00000
39 0.4948 -0.00000
40 0.5912 0.00000
41 0.7121 0.00000
42 0.8312 0.00000
43 0.8500 0.00000
44 0.9463 0.00000
45 0.9611 0.00000
46 1.0304 0.00000
47 1.0985 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.816 16.588 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
16.588 19.918 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -7.166 -0.003 -0.001 -9.901 -0.004 -0.002
-0.000 -0.000 -0.003 -7.117 -0.008 -0.004 -9.824 -0.013
-0.000 -0.000 -0.001 -0.008 -7.164 -0.002 -0.013 -9.899
-0.000 -0.000 -9.901 -0.004 -0.002 -13.024 -0.007 -0.003
-0.000 -0.000 -0.004 -9.824 -0.013 -0.007 -12.904 -0.020
-0.000 -0.000 -0.002 -0.013 -9.899 -0.003 -0.020 -13.020
total augmentation occupancy for first ion, spin component: 1
7.484 -3.417 0.012 0.010 0.018 -0.005 -0.005 -0.006
-3.417 1.636 0.003 -0.003 -0.011 0.002 0.003 0.004
0.012 0.003 2.361 0.018 0.025 -0.434 -0.010 -0.007
0.010 -0.003 0.018 2.058 0.056 -0.010 -0.243 -0.033
0.018 -0.011 0.025 0.056 2.340 -0.007 -0.033 -0.426
-0.005 0.002 -0.434 -0.010 -0.007 0.087 0.003 0.002
-0.005 0.003 -0.010 -0.243 -0.033 0.003 0.033 0.010
-0.006 0.004 -0.007 -0.033 -0.426 0.002 0.010 0.085
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2144.76480 -38.13170 -74.41102 224.18233 -66.66728 47.53075
Hartree 2471.47502 674.73434 625.03905 135.99642 -55.24331 39.25700
E(xc) -230.44711 -231.24438 -231.22855 0.05455 0.01799 0.10604
Local -5256.73642 -1292.73935 -1201.47205 -354.66909 124.15016 -81.87175
n-local 108.71102 106.56682 104.30879 2.16851 0.54786 0.53850
augment -20.32185 -19.95562 -21.02153 -0.08562 0.12895 -0.30363
Kinetic 777.67987 792.96230 790.35301 -9.25316 -2.58199 -5.41891
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5946073 -2.3382899 -2.9630130 -1.6060598 0.3523895 -0.1620097
in kB 0.4410492 -1.7344237 -2.1978112 -1.1912929 0.2613845 -0.1201705
external PRESSURE = -1.1637285 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
-----------------------------------------------------------------------------------------------
0.803E+02 0.321E+02 -.193E+02 -.804E+02 -.314E+02 0.195E+02 -.162E-02 -.810E+00 -.201E+00 -.298E-03 -.581E-04 -.776E-04
-.769E+02 -.132E+02 -.308E+02 0.758E+02 0.139E+02 0.293E+02 0.106E+01 -.688E+00 0.138E+01 0.416E-03 0.409E-04 0.163E-03
-.193E+02 0.648E+02 0.777E+02 0.234E+02 -.632E+02 -.701E+02 -.349E+01 -.186E+01 -.753E+01 -.293E-03 -.302E-03 -.496E-03
0.521E+02 -.928E+02 -.108E+03 -.533E+02 0.938E+02 0.111E+03 0.102E+01 -.747E+00 -.314E+01 0.231E-03 0.331E-03 -.337E-03
0.138E+03 -.380E+00 0.188E+02 -.140E+03 0.893E+00 -.193E+02 0.262E+01 -.513E+00 0.404E+00 -.388E-03 0.244E-04 -.645E-05
0.154E+01 0.146E+03 -.150E+02 -.890E+00 -.148E+03 0.153E+02 -.682E+00 0.241E+01 -.335E+00 -.416E-04 -.260E-03 0.103E-04
-.970E+02 0.199E+00 0.123E+03 0.955E+02 -.124E+01 -.125E+03 0.162E+01 0.107E+01 0.231E+01 0.198E-03 -.159E-04 -.831E-03
-.124E+03 -.620E+02 -.332E+02 0.126E+03 0.625E+02 0.332E+02 -.156E+01 -.508E+00 -.437E-02 0.910E-03 0.328E-03 0.187E-03
0.139E+02 0.470E+02 -.134E+03 -.143E+02 -.476E+02 0.136E+03 0.382E+00 0.523E+00 -.229E+01 -.246E-03 -.192E-03 0.818E-03
-.528E+01 -.162E+03 0.824E+02 0.346E+02 0.165E+03 -.669E+02 -.300E+02 -.169E+01 -.152E+02 0.475E-04 0.266E-03 -.713E-04
0.272E+02 -.466E+02 -.155E+02 -.291E+02 0.491E+02 0.159E+02 0.182E+01 -.254E+01 -.368E+00 -.333E-04 0.535E-04 0.799E-05
-.930E+01 -.780E+01 -.492E+02 0.113E+02 0.733E+01 0.516E+02 -.202E+01 0.523E+00 -.248E+01 0.698E-05 0.372E-04 0.281E-04
0.270E+02 -.352E+02 0.356E+01 -.278E+02 0.382E+02 -.363E+01 0.767E+00 -.301E+01 0.601E-01 -.801E-04 0.146E-04 0.916E-05
0.308E+02 0.171E+02 -.261E+02 -.324E+02 -.185E+02 0.284E+02 0.160E+01 0.142E+01 -.226E+01 -.620E-04 0.171E-04 -.183E-05
0.243E+02 0.157E+02 0.362E+02 -.251E+02 -.170E+02 -.389E+02 0.755E+00 0.130E+01 0.269E+01 -.562E-04 -.228E-05 0.252E-04
-.111E+02 0.327E+02 0.291E+02 0.130E+02 -.332E+02 -.314E+02 -.189E+01 0.526E+00 0.233E+01 -.965E-05 -.485E-04 -.446E-04
0.261E+02 0.414E+02 0.537E+00 -.284E+02 -.434E+02 -.722E+00 0.233E+01 0.202E+01 0.195E+00 -.177E-04 -.319E-04 0.555E-05
-.102E+02 0.267E+02 -.373E+02 0.118E+02 -.272E+02 0.400E+02 -.157E+01 0.442E+00 -.267E+01 -.114E-04 -.664E-04 0.584E-04
0.330E+02 -.339E+02 0.104E+03 -.358E+02 0.354E+02 -.112E+03 0.258E+01 -.138E+01 0.803E+01 0.144E-03 -.481E-04 0.388E-03
-.183E+02 -.353E+02 0.363E+02 0.189E+02 0.376E+02 -.378E+02 -.676E+00 -.249E+01 0.151E+01 0.517E-04 0.279E-04 -.127E-03
-.278E+02 0.351E+02 0.319E+02 0.293E+02 -.376E+02 -.333E+02 -.128E+01 0.242E+01 0.136E+01 0.492E-04 -.997E-05 -.110E-03
-.305E+02 -.155E+02 0.274E+02 0.319E+02 0.160E+02 -.300E+02 -.137E+01 -.571E+00 0.266E+01 0.126E-03 0.219E-04 -.226E-04
-.322E+02 0.158E+02 -.237E+02 0.340E+02 -.177E+02 0.253E+02 -.177E+01 0.185E+01 -.164E+01 0.124E-03 0.252E-04 0.416E-04
-.112E+02 -.395E+02 -.220E+02 0.110E+02 0.421E+02 0.235E+02 0.278E+00 -.262E+01 -.151E+01 0.979E-04 0.409E-04 0.766E-04
0.188E+02 -.174E+02 -.327E+02 -.213E+02 0.189E+02 0.331E+02 0.253E+01 -.159E+01 -.458E+00 -.254E-04 0.192E-04 0.117E-03
-.175E+02 0.312E+01 -.457E+02 0.192E+02 -.289E+01 0.482E+02 -.166E+01 -.241E+00 -.250E+01 0.180E-04 0.770E-05 0.144E-03
0.178E+01 0.455E+02 -.165E+02 -.254E+01 -.484E+02 0.162E+02 0.765E+00 0.292E+01 0.357E+00 -.226E-04 -.556E-04 0.972E-04
0.217E+02 0.753E+02 0.460E+02 -.245E+02 -.816E+02 -.490E+02 0.286E+01 0.608E+01 0.288E+01 -.823E-04 -.150E-03 -.133E-03
0.154E+02 -.341E+02 0.874E+01 -.198E+02 0.387E+02 -.798E+01 0.464E+01 -.485E+01 -.810E+00 -.290E-03 0.208E-03 -.350E-04
-----------------------------------------------------------------------------------------------
0.204E+02 0.260E+01 0.172E+02 0.213E-13 -.142E-13 -.151E-13 -.204E+02 -.261E+01 -.172E+02 0.464E-03 0.223E-03 -.117E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63376 5.34019 6.22118 -0.098237 -0.111899 -0.058113
10.90844 6.07731 6.63134 -0.004598 -0.037091 -0.203341
8.66916 5.50687 5.03155 0.552796 -0.262169 0.061338
5.62142 6.73656 6.48666 -0.135050 0.208246 0.026379
2.90029 5.46362 5.92766 0.116635 0.000428 -0.002242
5.31517 3.71339 6.28207 -0.031717 0.128079 -0.020604
10.33552 5.84248 4.98385 0.202374 0.033288 0.034766
12.44945 6.81620 6.95400 0.018231 0.007346 0.025970
9.93684 5.47119 7.94607 -0.021905 -0.018846 0.051023
6.67115 7.08579 5.22786 -0.724001 0.574515 0.396790
4.74187 7.92595 6.66326 -0.068221 -0.070224 0.095897
6.54691 6.49489 7.62280 -0.023075 0.047192 -0.052477
2.54746 6.91102 5.89544 -0.022879 0.010562 -0.012766
2.14057 4.77799 7.01122 -0.032947 -0.016468 0.013966
2.54442 4.83161 4.62259 -0.013256 -0.013264 -0.009014
6.24348 3.46932 5.13662 -0.026896 -0.008185 0.000830
4.17403 2.75547 6.18523 -0.004791 0.001019 0.010597
6.05909 3.50483 7.55540 0.016515 -0.008168 0.022166
6.35462 7.23661 4.33088 -0.279002 0.135773 -0.292846
10.68285 7.10122 4.23274 -0.010249 -0.136306 0.060187
10.97124 4.66492 4.32492 0.164532 -0.015248 -0.019350
13.11618 7.08850 5.64384 0.014171 0.011196 -0.001469
13.32448 5.90865 7.75787 0.029070 0.015338 0.003781
12.31331 8.10545 7.70127 0.016033 -0.000862 0.002374
8.68623 6.25889 8.17309 0.064496 -0.021259 -0.004338
10.77854 5.60255 9.17917 0.003543 -0.007845 0.007529
9.56480 4.03375 7.77422 0.007370 0.010084 0.008863
8.27606 4.66897 4.62653 0.049406 -0.242436 -0.102167
7.95919 6.24141 5.14771 0.241651 -0.212797 -0.043729
-----------------------------------------------------------------------------------
total drift: 0.005625 -0.004829 -0.010083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.2615856748 eV
energy without entropy= -134.2790408802 energy(sigma->0) = -134.26740408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.968 2.193 0.006 3.167
2 0.969 2.199 0.006 3.175
3 0.964 2.262 0.013 3.238
4 0.682 0.970 0.259 1.911
5 0.694 0.987 0.165 1.846
6 0.693 0.989 0.162 1.844
7 0.679 0.985 0.243 1.907
8 0.690 0.993 0.171 1.855
9 0.690 0.987 0.171 1.848
10 1.244 2.968 0.010 4.222
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 0.156 0.006 0.000 0.162
20 0.150 0.001 0.000 0.151
21 0.152 0.001 0.000 0.153
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.162 0.004 0.000 0.167
29 0.152 0.005 0.000 0.158
--------------------------------------------------
tot 11.15 15.56 1.21 27.92
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. 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): 23.323
User time (sec): 21.980
System time (sec): 1.343
Elapsed time (sec): 23.429
Maximum memory used (kb): 1205536.
Average memory used (kb): N/A
Minor page faults: 170314
Major page faults: 0
Voluntary context switches: 352