./iterations/neb0_image02_iter3_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 21:38:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.262 0.480 0.522- 4 1.74 5 1.76 6 1.76
2 0.770 0.474 0.548- 8 1.74 7 1.75 9 1.75
3 0.618 0.432 0.415- 29 1.01 28 1.01 7 1.72
4 0.331 0.595 0.543- 12 1.49 11 1.49 10 1.66 1 1.74
5 0.147 0.490 0.498- 13 1.49 14 1.49 15 1.50 1 1.76
6 0.307 0.345 0.527- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.731 0.457 0.412- 20 1.49 21 1.50 3 1.72 2 1.75
8 0.873 0.535 0.576- 23 1.49 24 1.50 22 1.50 2 1.74
9 0.706 0.424 0.659- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.404 0.614 0.440- 19 0.97 4 1.66
11 0.273 0.694 0.556- 4 1.49
12 0.390 0.575 0.640- 4 1.49
13 0.123 0.611 0.496- 5 1.49
14 0.096 0.433 0.588- 5 1.49
15 0.123 0.438 0.390- 5 1.50
16 0.370 0.324 0.432- 6 1.49
17 0.231 0.264 0.519- 6 1.49
18 0.357 0.327 0.634- 6 1.49
19 0.381 0.636 0.367- 10 0.97
20 0.756 0.560 0.349- 7 1.49
21 0.772 0.357 0.357- 7 1.50
22 0.918 0.558 0.466- 8 1.50
23 0.932 0.460 0.642- 8 1.49
24 0.865 0.643 0.638- 8 1.50
25 0.622 0.489 0.677- 9 1.49
26 0.762 0.435 0.761- 9 1.50
27 0.681 0.304 0.644- 9 1.49
28 0.593 0.360 0.383- 3 1.01
29 0.570 0.491 0.425- 3 1.01
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)
0.262380760 0.479577170 0.522413300
0.770095540 0.474204590 0.548194050
0.617845450 0.431814160 0.415251300
0.331219420 0.594579590 0.542665900
0.147270790 0.490188210 0.498345670
0.307388680 0.344526110 0.527397030
0.730777310 0.456910140 0.412014920
0.873283440 0.535422860 0.575550820
0.705630010 0.423620610 0.658829930
0.404061730 0.614098020 0.439896120
0.272568810 0.694099870 0.556036190
0.390327260 0.575377730 0.640452410
0.122983390 0.610743860 0.495634250
0.096121230 0.432935230 0.588434780
0.122879750 0.437565300 0.389597140
0.369652860 0.323919840 0.432384520
0.231426630 0.264361690 0.519464040
0.357019350 0.326732010 0.633808110
0.381002820 0.635711430 0.367338750
0.755506990 0.559695110 0.348881070
0.771724350 0.357183460 0.357490250
0.918031800 0.558123270 0.466365700
0.931652650 0.459909880 0.642464920
0.864500130 0.642915110 0.637695620
0.622285100 0.489211330 0.677094860
0.762228710 0.434536660 0.761083170
0.681351420 0.303846360 0.643762420
0.592933900 0.360150130 0.382909580
0.570283670 0.491008630 0.424963790
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)
0.26238076 0.47957717 0.52241330
0.77009554 0.47420459 0.54819405
0.61784545 0.43181416 0.41525130
0.33121942 0.59457959 0.54266590
0.14727079 0.49018821 0.49834567
0.30738868 0.34452611 0.52739703
0.73077731 0.45691014 0.41201492
0.87328344 0.53542286 0.57555082
0.70563001 0.42362061 0.65882993
0.40406173 0.61409802 0.43989612
0.27256881 0.69409987 0.55603619
0.39032726 0.57537773 0.64045241
0.12298339 0.61074386 0.49563425
0.09612123 0.43293523 0.58843478
0.12287975 0.43756530 0.38959714
0.36965286 0.32391984 0.43238452
0.23142663 0.26436169 0.51946404
0.35701935 0.32673201 0.63380811
0.38100282 0.63571143 0.36733875
0.75550699 0.55969511 0.34888107
0.77172435 0.35718346 0.35749025
0.91803180 0.55812327 0.46636570
0.93165265 0.45990988 0.64246492
0.86450013 0.64291511 0.63769562
0.62228510 0.48921133 0.67709486
0.76222871 0.43453666 0.76108317
0.68135142 0.30384636 0.64376242
0.59293390 0.36015013 0.38290958
0.57028367 0.49100863 0.42496379
position of ions in cartesian coordinates (Angst):
3.93571140 5.75492604 6.26895960
11.55143310 5.69045508 6.57832860
9.26768175 5.18176992 4.98301560
4.96829130 7.13495508 6.51199080
2.20906185 5.88225852 5.98014804
4.61083020 4.13431332 6.32876436
10.96165965 5.48292168 4.94417904
13.09925160 6.42507432 6.90660984
10.58445015 5.08344732 7.90595916
6.06092595 7.36917624 5.27875344
4.08853215 8.32919844 6.67243428
5.85490890 6.90453276 7.68542892
1.84475085 7.32892632 5.94761100
1.44181845 5.19522276 7.06121736
1.84319625 5.25078360 4.67516568
5.54479290 3.88703808 5.18861424
3.47139945 3.17234028 6.23356848
5.35529025 3.92078412 7.60569732
5.71504230 7.62853716 4.40806500
11.33260485 6.71634132 4.18657284
11.57586525 4.28620152 4.28988300
13.77047700 6.69747924 5.59638840
13.97478975 5.51891856 7.70957904
12.96750195 7.71498132 7.65234744
9.33427650 5.87053596 8.12513832
11.43343065 5.21443992 9.13299804
10.22027130 3.64615632 7.72514904
8.89400850 4.32180156 4.59491496
8.55425505 5.89210356 5.09956548
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2426
Maximum index for augmentation-charges 4335 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4038693E+03 (-0.1591889E+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 = 1709.73751643
-Hartree energ DENC = -3223.40959940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49588074
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00547858
eigenvalues EBANDS = -342.61444508
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.86925565 eV
energy without entropy = 403.87473423 energy(sigma->0) = 403.87108185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 587
total energy-change (2. order) :-0.4166771E+03 (-0.3983574E+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 = 1709.73751643
-Hartree energ DENC = -3223.40959940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49588074
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00632347
eigenvalues EBANDS = -759.30331783
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.80781504 eV
energy without entropy = -12.81413852 energy(sigma->0) = -12.80992287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.1265443E+03 (-0.1258137E+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 = 1709.73751643
-Hartree energ DENC = -3223.40959940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49588074
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01558082
eigenvalues EBANDS = -885.85683966
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.35207952 eV
energy without entropy = -139.36766035 energy(sigma->0) = -139.35727313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9592858E+01 (-0.9566698E+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 = 1709.73751643
-Hartree energ DENC = -3223.40959940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49588074
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01896541
eigenvalues EBANDS = -895.45308208
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.94493736 eV
energy without entropy = -148.96390277 energy(sigma->0) = -148.95125916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2785686E+00 (-0.2784353E+00)
number of electron 64.0000044 magnetization
augmentation part 1.0311515 magnetization
Broyden mixing:
rms(total) = 0.24784E+01 rms(broyden)= 0.24773E+01
rms(prec ) = 0.27930E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3223.40959940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49588074
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01937467
eigenvalues EBANDS = -895.73205998
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22350600 eV
energy without entropy = -149.24288066 energy(sigma->0) = -149.22996422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1244967E+02 (-0.3762211E+01)
number of electron 64.0000043 magnetization
augmentation part 0.5863105 magnetization
Broyden mixing:
rms(total) = 0.13102E+01 rms(broyden)= 0.13100E+01
rms(prec ) = 0.14024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
1.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3337.33936554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.35729188
PAW double counting = 3163.95760212 -3065.25899851
entropy T*S EENTRO = 0.02588445
eigenvalues EBANDS = -775.89976089
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.77383863 eV
energy without entropy = -136.79972307 energy(sigma->0) = -136.78246678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1440450E+01 (-0.4866894E+00)
number of electron 64.0000043 magnetization
augmentation part 0.4618400 magnetization
Broyden mixing:
rms(total) = 0.60164E+00 rms(broyden)= 0.60143E+00
rms(prec ) = 0.66383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
1.2952 1.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3381.64175791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.11523412
PAW double counting = 5304.77414156 -5206.55768863
entropy T*S EENTRO = 0.02416507
eigenvalues EBANDS = -733.43099048
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.33338841 eV
energy without entropy = -135.35755348 energy(sigma->0) = -135.34144343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6267534E+00 (-0.9073667E-01)
number of electron 64.0000043 magnetization
augmentation part 0.4924902 magnetization
Broyden mixing:
rms(total) = 0.21091E+00 rms(broyden)= 0.21088E+00
rms(prec ) = 0.25119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
2.2301 1.1172 1.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3401.96640878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.94958607
PAW double counting = 6185.28524768 -6087.26320729
entropy T*S EENTRO = 0.02024118
eigenvalues EBANDS = -714.11560176
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.70663505 eV
energy without entropy = -134.72687622 energy(sigma->0) = -134.71338211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1565497E+00 (-0.2971286E-01)
number of electron 64.0000042 magnetization
augmentation part 0.4986967 magnetization
Broyden mixing:
rms(total) = 0.59444E-01 rms(broyden)= 0.59397E-01
rms(prec ) = 0.94473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
2.2102 1.1594 1.1594 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3423.58336553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.46381253
PAW double counting = 6648.57684719 -6550.69202904
entropy T*S EENTRO = 0.01788854
eigenvalues EBANDS = -693.71674695
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55008540 eV
energy without entropy = -134.56797394 energy(sigma->0) = -134.55604824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1924635E-01 (-0.4903220E-02)
number of electron 64.0000042 magnetization
augmentation part 0.4926885 magnetization
Broyden mixing:
rms(total) = 0.39490E-01 rms(broyden)= 0.39473E-01
rms(prec ) = 0.67203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.0312 2.0312 0.9552 1.1759 1.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3430.71355172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.74086262
PAW double counting = 6644.98527837 -6547.09316129
entropy T*S EENTRO = 0.01671025
eigenvalues EBANDS = -686.85048513
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53083905 eV
energy without entropy = -134.54754929 energy(sigma->0) = -134.53640913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8488122E-02 (-0.9277838E-03)
number of electron 64.0000042 magnetization
augmentation part 0.4919570 magnetization
Broyden mixing:
rms(total) = 0.17357E-01 rms(broyden)= 0.17354E-01
rms(prec ) = 0.42125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
2.4730 2.4730 1.0262 1.0262 1.1326 1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3436.22330281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.88975526
PAW double counting = 6607.09323224 -6509.16769324
entropy T*S EENTRO = 0.01772434
eigenvalues EBANDS = -681.51557457
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52235092 eV
energy without entropy = -134.54007526 energy(sigma->0) = -134.52825904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4391022E-02 (-0.7687493E-03)
number of electron 64.0000042 magnetization
augmentation part 0.4918170 magnetization
Broyden mixing:
rms(total) = 0.12585E-01 rms(broyden)= 0.12582E-01
rms(prec ) = 0.27408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6044
2.9841 2.5458 0.9277 1.1940 1.1940 1.1925 1.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3442.57409337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.09209050
PAW double counting = 6593.94328655 -6496.00197115
entropy T*S EENTRO = 0.01789575
eigenvalues EBANDS = -675.37867604
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51795990 eV
energy without entropy = -134.53585565 energy(sigma->0) = -134.52392515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.4043191E-02 (-0.4013996E-03)
number of electron 64.0000042 magnetization
augmentation part 0.4918047 magnetization
Broyden mixing:
rms(total) = 0.90906E-02 rms(broyden)= 0.90889E-02
rms(prec ) = 0.16971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7334
3.9355 2.3342 2.3342 1.1275 1.1275 0.9424 1.0329 1.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3446.26763307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.13605849
PAW double counting = 6567.96913971 -6470.01427114
entropy T*S EENTRO = 0.01690117
eigenvalues EBANDS = -671.74570612
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52200309 eV
energy without entropy = -134.53890427 energy(sigma->0) = -134.52763682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6316598E-02 (-0.2253885E-03)
number of electron 64.0000042 magnetization
augmentation part 0.4923475 magnetization
Broyden mixing:
rms(total) = 0.56875E-02 rms(broyden)= 0.56855E-02
rms(prec ) = 0.94266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
4.9192 2.6563 2.2655 1.1278 1.1278 0.9679 0.9679 1.2309 1.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3448.98286443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17802439
PAW double counting = 6571.79069418 -6473.83507984
entropy T*S EENTRO = 0.01693068
eigenvalues EBANDS = -669.07953254
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52831969 eV
energy without entropy = -134.54525037 energy(sigma->0) = -134.53396325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5698886E-02 (-0.1573085E-03)
number of electron 64.0000042 magnetization
augmentation part 0.4928821 magnetization
Broyden mixing:
rms(total) = 0.51925E-02 rms(broyden)= 0.51896E-02
rms(prec ) = 0.71846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8326
5.6139 2.5570 2.3625 1.3367 1.2093 1.2093 0.9920 0.9942 1.0258 1.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3449.75429892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17086938
PAW double counting = 6571.52929800 -6473.57497332
entropy T*S EENTRO = 0.01773560
eigenvalues EBANDS = -668.30615718
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53401858 eV
energy without entropy = -134.55175418 energy(sigma->0) = -134.53993044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3415162E-02 (-0.3759173E-04)
number of electron 64.0000042 magnetization
augmentation part 0.4925814 magnetization
Broyden mixing:
rms(total) = 0.32227E-02 rms(broyden)= 0.32221E-02
rms(prec ) = 0.46896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9543
6.5032 3.0846 2.2210 2.2210 1.2271 1.2271 1.0683 1.0683 1.0108 0.9332
0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3449.95461734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16609324
PAW double counting = 6577.79069162 -6479.83728521
entropy T*S EENTRO = 0.01748109
eigenvalues EBANDS = -668.10330500
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53743374 eV
energy without entropy = -134.55491482 energy(sigma->0) = -134.54326077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2919506E-02 (-0.4383957E-04)
number of electron 64.0000042 magnetization
augmentation part 0.4923664 magnetization
Broyden mixing:
rms(total) = 0.13510E-02 rms(broyden)= 0.13495E-02
rms(prec ) = 0.23170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0101
7.2730 3.5173 2.3712 2.3712 1.0568 1.0568 1.1951 1.1951 1.0703 0.9498
1.0320 1.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3450.02428719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15558703
PAW double counting = 6580.36978596 -6482.41664997
entropy T*S EENTRO = 0.01729638
eigenvalues EBANDS = -668.02559332
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54035324 eV
energy without entropy = -134.55764962 energy(sigma->0) = -134.54611870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1241349E-02 (-0.8198241E-05)
number of electron 64.0000042 magnetization
augmentation part 0.4922602 magnetization
Broyden mixing:
rms(total) = 0.14626E-02 rms(broyden)= 0.14622E-02
rms(prec ) = 0.19530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0058
7.6228 3.5849 2.3518 2.3518 1.5098 1.0729 1.0729 1.2078 1.2078 0.9275
0.9801 0.9801 1.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3450.10301758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15588095
PAW double counting = 6580.23952751 -6482.28687622
entropy T*S EENTRO = 0.01736515
eigenvalues EBANDS = -667.94798226
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54159459 eV
energy without entropy = -134.55895974 energy(sigma->0) = -134.54738298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.7266488E-03 (-0.3563022E-05)
number of electron 64.0000042 magnetization
augmentation part 0.4922245 magnetization
Broyden mixing:
rms(total) = 0.58348E-03 rms(broyden)= 0.58336E-03
rms(prec ) = 0.94472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1418
8.3682 4.5276 2.7946 2.5639 2.1210 1.0643 1.0643 1.1740 1.1740 1.1574
0.9425 0.9425 1.0458 1.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3450.13606699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15616419
PAW double counting = 6577.72470245 -6479.77174909
entropy T*S EENTRO = 0.01738782
eigenvalues EBANDS = -667.91626747
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54232124 eV
energy without entropy = -134.55970906 energy(sigma->0) = -134.54811718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4111167E-03 (-0.4685421E-05)
number of electron 64.0000042 magnetization
augmentation part 0.4923680 magnetization
Broyden mixing:
rms(total) = 0.69701E-03 rms(broyden)= 0.69673E-03
rms(prec ) = 0.82583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0709
8.3590 4.6606 2.7439 2.5345 1.9724 1.0809 1.0809 1.2695 1.2695 1.1252
1.1252 1.0726 0.9351 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3450.10513061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15430692
PAW double counting = 6576.50709920 -6478.55378355
entropy T*S EENTRO = 0.01744390
eigenvalues EBANDS = -667.94617608
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54273236 eV
energy without entropy = -134.56017626 energy(sigma->0) = -134.54854699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.6311623E-04 (-0.6267412E-06)
number of electron 64.0000042 magnetization
augmentation part 0.4923544 magnetization
Broyden mixing:
rms(total) = 0.22387E-03 rms(broyden)= 0.22366E-03
rms(prec ) = 0.32307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1301
8.5759 5.3805 2.9351 2.5556 1.9820 1.9820 1.4137 1.0818 1.0818 1.1789
1.1789 0.9769 0.9769 0.9178 0.9321 0.9321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3450.11681836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15474448
PAW double counting = 6577.50260370 -6479.54933166
entropy T*S EENTRO = 0.01740181
eigenvalues EBANDS = -667.93490332
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54279547 eV
energy without entropy = -134.56019729 energy(sigma->0) = -134.54859608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.6646162E-04 (-0.9127569E-06)
number of electron 64.0000042 magnetization
augmentation part 0.4923167 magnetization
Broyden mixing:
rms(total) = 0.36073E-03 rms(broyden)= 0.36059E-03
rms(prec ) = 0.42191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0774
8.6733 5.5153 2.9295 2.2720 2.1769 2.1769 1.2638 1.1841 1.1841 0.9477
0.9477 0.9839 0.9839 1.0657 1.0657 0.9724 0.9724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3450.11964425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15485226
PAW double counting = 6577.73955169 -6479.78623984
entropy T*S EENTRO = 0.01737008
eigenvalues EBANDS = -667.93225974
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54286194 eV
energy without entropy = -134.56023202 energy(sigma->0) = -134.54865196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.8953384E-05 (-0.1122158E-06)
number of electron 64.0000042 magnetization
augmentation part 0.4923167 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1709.73751643
-Hartree energ DENC = -3450.11990459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15483970
PAW double counting = 6577.80161646 -6479.84837272
entropy T*S EENTRO = 0.01737987
eigenvalues EBANDS = -667.93193748
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54287089 eV
energy without entropy = -134.56025076 energy(sigma->0) = -134.54866418
--------------------------------------------------------------------------------------------------------
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 -72.3614 2 -71.9319 3 -72.1685 4 -93.2662 5 -92.9357
6 -93.0267 7 -92.7502 8 -92.6818 9 -92.6101 10 -80.1239
11 -40.1339 12 -40.0713 13 -40.1677 14 -40.0214 15 -40.0340
16 -40.1406 17 -40.2816 18 -40.1683 19 -44.4455 20 -39.6734
21 -39.6920 22 -39.9512 23 -39.8218 24 -39.8057 25 -39.7092
26 -39.7812 27 -39.7632 28 -42.8830 29 -42.7929
E-fermi : -5.0718 XC(G=0): -1.8699 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4835 2.00000
2 -20.3475 2.00000
3 -20.1143 2.00000
4 -19.5906 2.00000
5 -13.5203 2.00000
6 -12.9964 2.00000
7 -12.7526 2.00000
8 -12.6827 2.00000
9 -12.1593 2.00000
10 -11.3839 2.00000
11 -11.1974 2.00000
12 -10.7304 2.00000
13 -9.3702 2.00000
14 -9.2796 2.00000
15 -9.0643 2.00000
16 -8.8864 2.00000
17 -8.7013 2.00000
18 -8.4140 2.00000
19 -8.1758 2.00000
20 -8.0202 2.00000
21 -7.8020 2.00000
22 -7.6402 2.00000
23 -7.4159 2.00000
24 -7.3049 2.00000
25 -7.2597 2.00000
26 -7.2156 2.00000
27 -7.1459 2.00000
28 -6.9738 2.00000
29 -6.8520 2.00000
30 -5.7999 2.00000
31 -5.4543 2.02101
32 -5.2316 1.97940
33 -0.5829 -0.00000
34 -0.3107 -0.00000
35 -0.0592 -0.00000
36 0.0560 -0.00000
37 0.1725 -0.00000
38 0.4295 0.00000
39 0.5063 0.00000
40 0.6802 0.00000
41 0.7046 0.00000
42 0.7905 0.00000
43 0.8791 0.00000
44 0.9189 0.00000
45 1.0464 0.00000
46 1.1410 0.00000
47 1.2000 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4834 2.00000
2 -20.3475 2.00000
3 -20.1143 2.00000
4 -19.5905 2.00000
5 -13.5202 2.00000
6 -12.9964 2.00000
7 -12.7526 2.00000
8 -12.6826 2.00000
9 -12.1592 2.00000
10 -11.3836 2.00000
11 -11.1972 2.00000
12 -10.7302 2.00000
13 -9.3701 2.00000
14 -9.2794 2.00000
15 -9.0642 2.00000
16 -8.8863 2.00000
17 -8.7012 2.00000
18 -8.4139 2.00000
19 -8.1757 2.00000
20 -8.0202 2.00000
21 -7.8021 2.00000
22 -7.6402 2.00000
23 -7.4157 2.00000
24 -7.3048 2.00000
25 -7.2597 2.00000
26 -7.2154 2.00000
27 -7.1457 2.00000
28 -6.9736 2.00000
29 -6.8520 2.00000
30 -5.7997 2.00000
31 -5.4539 2.02112
32 -5.2314 1.97893
33 -0.5889 -0.00000
34 -0.2284 -0.00000
35 -0.0482 -0.00000
36 0.0970 -0.00000
37 0.1313 -0.00000
38 0.4524 0.00000
39 0.4854 0.00000
40 0.6818 0.00000
41 0.7587 0.00000
42 0.7971 0.00000
43 0.8912 0.00000
44 0.9102 0.00000
45 0.9761 0.00000
46 1.0261 0.00000
47 1.1215 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4835 2.00000
2 -20.3475 2.00000
3 -20.1143 2.00000
4 -19.5905 2.00000
5 -13.5202 2.00000
6 -12.9964 2.00000
7 -12.7526 2.00000
8 -12.6826 2.00000
9 -12.1592 2.00000
10 -11.3837 2.00000
11 -11.1973 2.00000
12 -10.7302 2.00000
13 -9.3701 2.00000
14 -9.2795 2.00000
15 -9.0642 2.00000
16 -8.8862 2.00000
17 -8.7012 2.00000
18 -8.4140 2.00000
19 -8.1757 2.00000
20 -8.0202 2.00000
21 -7.8019 2.00000
22 -7.6402 2.00000
23 -7.4158 2.00000
24 -7.3049 2.00000
25 -7.2598 2.00000
26 -7.2156 2.00000
27 -7.1458 2.00000
28 -6.9737 2.00000
29 -6.8519 2.00000
30 -5.7994 2.00000
31 -5.4537 2.02119
32 -5.2313 1.97877
33 -0.5905 -0.00000
34 -0.2956 -0.00000
35 -0.0019 -0.00000
36 0.1009 -0.00000
37 0.1936 -0.00000
38 0.3727 0.00000
39 0.5395 0.00000
40 0.5896 0.00000
41 0.7197 0.00000
42 0.7252 0.00000
43 0.8699 0.00000
44 0.9940 0.00000
45 1.0250 0.00000
46 1.1458 0.00000
47 1.1664 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4834 2.00000
2 -20.3475 2.00000
3 -20.1143 2.00000
4 -19.5905 2.00000
5 -13.5201 2.00000
6 -12.9964 2.00000
7 -12.7525 2.00000
8 -12.6826 2.00000
9 -12.1592 2.00000
10 -11.3835 2.00000
11 -11.1971 2.00000
12 -10.7300 2.00000
13 -9.3701 2.00000
14 -9.2793 2.00000
15 -9.0642 2.00000
16 -8.8862 2.00000
17 -8.7012 2.00000
18 -8.4139 2.00000
19 -8.1755 2.00000
20 -8.0201 2.00000
21 -7.8021 2.00000
22 -7.6402 2.00000
23 -7.4157 2.00000
24 -7.3047 2.00000
25 -7.2597 2.00000
26 -7.2155 2.00000
27 -7.1458 2.00000
28 -6.9737 2.00000
29 -6.8519 2.00000
30 -5.7995 2.00000
31 -5.4536 2.02123
32 -5.2312 1.97835
33 -0.5954 -0.00000
34 -0.2280 -0.00000
35 -0.0022 -0.00000
36 0.1354 -0.00000
37 0.2083 -0.00000
38 0.4215 0.00000
39 0.5025 0.00000
40 0.6056 0.00000
41 0.7044 0.00000
42 0.8204 0.00000
43 0.8627 0.00000
44 0.9410 0.00000
45 1.0133 0.00000
46 1.0213 0.00000
47 1.0742 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
13.791 16.557 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.557 19.881 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.142 -0.002 -0.001 -9.862 -0.004 -0.001
-0.000 -0.000 -0.002 -7.093 -0.008 -0.004 -9.786 -0.013
-0.000 -0.000 -0.001 -0.008 -7.141 -0.001 -0.013 -9.862
0.001 0.001 -9.862 -0.004 -0.001 -12.962 -0.006 -0.002
0.000 0.000 -0.004 -9.786 -0.013 -0.006 -12.843 -0.021
-0.000 -0.000 -0.001 -0.013 -9.862 -0.002 -0.021 -12.961
total augmentation occupancy for first ion, spin component: 1
7.505 -3.432 -0.022 0.001 0.014 0.005 -0.002 -0.005
-3.432 1.647 0.030 0.003 -0.009 -0.004 0.001 0.004
-0.022 0.030 2.358 0.013 0.022 -0.432 -0.008 -0.006
0.001 0.003 0.013 2.058 0.054 -0.008 -0.243 -0.033
0.014 -0.009 0.022 0.054 2.350 -0.006 -0.033 -0.430
0.005 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.002 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.005 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 2163.13540 -221.22496 -232.17480 204.09126 -66.30160 12.98852
Hartree 2505.97633 487.83218 456.30727 111.24534 -51.13579 5.70740
E(xc) -230.15610 -230.82802 -230.75237 0.20422 -0.02080 0.11968
Local -5309.14679 -920.68210 -877.66848 -311.86327 117.99524 -13.71606
n-local 108.62992 106.62071 104.41694 1.28460 0.61456 0.27822
augment -20.31949 -20.07709 -20.90981 0.07828 0.22047 -0.26513
Kinetic 772.92040 789.52461 791.96655 -4.99079 -1.37365 -5.19465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4910465 -3.3653831 -3.3454116 0.0496378 -0.0015686 -0.0820095
in kB -2.5894794 -2.4962688 -2.4814549 0.0368188 -0.0011635 -0.0608305
external PRESSURE = -2.5224010 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
-----------------------------------------------------------------------------------------------
0.440E+02 0.222E+02 -.175E+02 -.439E+02 -.208E+02 0.178E+02 -.855E-02 -.140E+01 -.233E+00 0.882E-04 0.427E-03 -.575E-04
-.409E+02 -.862E+01 -.272E+02 0.401E+02 0.910E+01 0.260E+02 0.789E+00 -.465E+00 0.117E+01 0.266E-03 0.576E-03 -.387E-03
0.482E+02 0.371E+02 0.615E+02 -.414E+02 -.374E+02 -.549E+02 -.656E+01 0.155E+00 -.665E+01 -.496E-03 -.182E-03 0.693E-04
0.174E+02 -.927E+02 -.100E+03 -.179E+02 0.939E+02 0.102E+03 0.492E+00 -.122E+01 -.216E+01 -.116E-02 -.721E-03 0.215E-03
0.106E+03 -.471E+01 0.214E+02 -.109E+03 0.511E+01 -.218E+02 0.243E+01 -.397E+00 0.299E+00 0.943E-03 0.114E-03 0.770E-04
-.205E+02 0.136E+03 -.132E+02 0.211E+02 -.138E+03 0.133E+02 -.567E+00 0.201E+01 -.138E+00 -.296E-03 0.734E-03 -.164E-04
-.592E+02 0.166E+01 0.120E+03 0.592E+02 -.193E+01 -.122E+03 -.761E-01 0.260E+00 0.215E+01 0.923E-03 0.366E-03 0.104E-02
-.937E+02 -.599E+02 -.345E+02 0.955E+02 0.605E+02 0.347E+02 -.189E+01 -.605E+00 -.215E+00 -.972E-03 -.358E-03 -.258E-03
0.389E+02 0.479E+02 -.124E+03 -.395E+02 -.485E+02 0.126E+03 0.604E+00 0.662E+00 -.238E+01 0.511E-03 0.351E-03 -.738E-03
-.998E+02 -.990E+02 0.794E+02 0.135E+03 0.931E+02 -.664E+02 -.348E+02 0.593E+01 -.131E+02 -.130E-02 0.321E-03 -.144E-02
0.206E+02 -.460E+02 -.137E+02 -.225E+02 0.484E+02 0.141E+02 0.182E+01 -.251E+01 -.348E+00 -.533E-04 -.973E-04 0.662E-05
-.189E+02 -.729E+01 -.461E+02 0.208E+02 0.681E+01 0.485E+02 -.189E+01 0.472E+00 -.250E+01 -.867E-04 -.164E-04 0.253E-04
0.195E+02 -.374E+02 0.418E+01 -.203E+02 0.404E+02 -.425E+01 0.783E+00 -.299E+01 0.657E-01 0.828E-04 -.132E-04 -.219E-05
0.211E+02 0.177E+02 -.264E+02 -.227E+02 -.191E+02 0.286E+02 0.161E+01 0.142E+01 -.223E+01 0.702E-04 0.211E-04 0.131E-04
0.177E+02 0.154E+02 0.377E+02 -.185E+02 -.167E+02 -.403E+02 0.771E+00 0.129E+01 0.267E+01 0.450E-04 0.267E-04 0.283E-04
-.161E+02 0.269E+02 0.284E+02 0.180E+02 -.274E+02 -.307E+02 -.191E+01 0.508E+00 0.234E+01 -.314E-04 0.558E-05 0.666E-05
0.218E+02 0.409E+02 0.693E+00 -.241E+02 -.429E+02 -.872E+00 0.232E+01 0.202E+01 0.191E+00 0.431E-04 0.680E-04 0.539E-05
-.144E+02 0.232E+02 -.361E+02 0.160E+02 -.237E+02 0.388E+02 -.154E+01 0.446E+00 -.264E+01 -.176E-04 -.995E-05 0.122E-04
0.245E+02 -.380E+02 0.962E+02 -.272E+02 0.402E+02 -.104E+03 0.269E+01 -.221E+01 0.747E+01 -.241E-03 0.124E-03 -.410E-03
-.123E+02 -.340E+02 0.357E+02 0.131E+02 0.365E+02 -.373E+02 -.753E+00 -.253E+01 0.158E+01 0.567E-04 0.595E-04 0.481E-04
-.214E+02 0.354E+02 0.312E+02 0.226E+02 -.378E+02 -.326E+02 -.128E+01 0.244E+01 0.134E+01 0.799E-04 0.525E-05 0.174E-04
-.213E+02 -.157E+02 0.283E+02 0.227E+02 0.163E+02 -.309E+02 -.137E+01 -.577E+00 0.264E+01 -.374E-04 -.211E-05 -.418E-04
-.241E+02 0.171E+02 -.260E+02 0.259E+02 -.190E+02 0.277E+02 -.180E+01 0.185E+01 -.165E+01 -.124E-04 -.150E-04 0.721E-05
-.577E+01 -.398E+02 -.226E+02 0.550E+01 0.424E+02 0.241E+02 0.263E+00 -.263E+01 -.152E+01 -.253E-04 -.107E-04 0.274E-04
0.262E+02 -.156E+02 -.266E+02 -.288E+02 0.172E+02 0.271E+02 0.257E+01 -.161E+01 -.446E+00 -.599E-04 0.654E-04 0.115E-04
-.133E+02 0.362E+01 -.446E+02 0.150E+02 -.338E+01 0.471E+02 -.168E+01 -.239E+00 -.250E+01 0.388E-04 0.101E-04 0.514E-04
0.801E+01 0.443E+02 -.138E+02 -.876E+01 -.473E+02 0.134E+02 0.757E+00 0.294E+01 0.369E+00 -.450E-04 -.256E-04 0.169E-04
0.302E+02 0.718E+02 0.391E+02 -.329E+02 -.779E+02 -.418E+02 0.267E+01 0.618E+01 0.274E+01 -.208E-03 -.372E-03 -.153E-03
0.477E+02 -.467E+02 0.309E+01 -.530E+02 0.519E+02 -.218E+01 0.519E+01 -.514E+01 -.887E+00 -.291E-03 0.269E-03 0.607E-04
-----------------------------------------------------------------------------------------------
0.304E+02 -.408E+01 0.146E+02 -.711E-13 -.114E-12 0.152E-12 -.304E+02 0.408E+01 -.145E+02 -.219E-02 0.172E-02 -.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.93571 5.75493 6.26896 0.014616 0.022371 0.017376
11.55143 5.69046 6.57833 0.000873 0.009580 0.021438
9.26768 5.18177 4.98302 0.229157 -0.112623 -0.023681
4.96829 7.13496 6.51199 -0.016033 -0.012272 0.006007
2.20906 5.88226 5.98015 0.015340 0.002438 -0.006797
4.61083 4.13431 6.32876 0.002809 0.002530 -0.000831
10.96166 5.48292 4.94418 -0.096808 -0.009611 0.005678
13.09925 6.42507 6.90661 -0.015025 0.002632 -0.000067
10.58445 5.08345 7.90596 -0.013411 0.001194 -0.001551
6.06093 7.36918 5.27875 0.045428 -0.005309 -0.080377
4.08853 8.32920 6.67243 0.000586 -0.019511 0.018699
5.85491 6.90453 7.68543 -0.018202 -0.001050 -0.015021
1.84475 7.32893 5.94761 0.002611 -0.005447 -0.005270
1.44182 5.19522 7.06122 0.021453 0.003347 -0.016196
1.84320 5.25078 4.67517 -0.003775 0.000872 0.005288
5.54479 3.88704 5.18861 0.002135 -0.008095 0.002846
3.47140 3.17234 6.23357 0.012137 0.001339 0.011631
5.35529 3.92078 7.60570 -0.004061 -0.002209 -0.010434
5.71504 7.62854 4.40807 0.021589 -0.021676 0.059331
11.33260 6.71634 4.18657 0.004511 0.006264 -0.007585
11.57587 4.28620 4.28988 -0.027042 0.009981 0.001149
13.77048 6.69748 5.59639 -0.002669 -0.003667 0.011126
13.97479 5.51892 7.70958 -0.032882 0.000804 0.000207
12.96750 7.71498 7.65235 -0.004600 0.000830 -0.003565
9.33428 5.87054 8.12514 0.004739 -0.001436 -0.009191
11.43343 5.21444 9.13300 0.000593 0.000096 -0.004231
10.22027 3.64616 7.72515 0.006468 0.002394 0.002126
8.89401 4.32180 4.59491 -0.038432 0.009409 -0.000560
8.55426 5.89210 5.09957 -0.112107 0.126829 0.022452
-----------------------------------------------------------------------------------
total drift: 0.018035 0.002118 0.012367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5428708898 eV
energy without entropy= -134.5602507615 energy(sigma->0) = -134.54866418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 3.173
3 0.956 2.251 0.013 3.220
4 0.680 0.969 0.262 1.912
5 0.693 0.987 0.167 1.848
6 0.692 0.992 0.164 1.849
7 0.678 0.980 0.239 1.898
8 0.691 0.991 0.169 1.852
9 0.690 0.986 0.168 1.845
10 1.246 2.940 0.010 4.196
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 0.151 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 11.15 15.51 1.21 27.87
total amount of memory used by VASP MPI-rank0 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 141.602
User time (sec): 140.502
System time (sec): 1.100
Elapsed time (sec): 141.871
Maximum memory used (kb): 1210764.
Average memory used (kb): N/A
Minor page faults: 157739
Major page faults: 0
Voluntary context switches: 2931