./iterations/neb0_image01_iter6_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 21:46:17
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 0.256 0.484 0.523- 4 1.74 5 1.75 6 1.75
2 0.776 0.470 0.548- 8 1.74 7 1.75 9 1.75
3 0.623 0.428 0.415- 29 1.01 28 1.01 7 1.72
4 0.325 0.599 0.543- 12 1.49 11 1.49 10 1.66 1 1.74
5 0.141 0.495 0.499- 14 1.49 13 1.49 15 1.50 1 1.75
6 0.301 0.349 0.528- 18 1.49 16 1.49 17 1.49 1 1.75
7 0.736 0.453 0.412- 20 1.49 21 1.50 3 1.72 2 1.75
8 0.879 0.531 0.575- 23 1.49 24 1.49 22 1.50 2 1.74
9 0.711 0.419 0.658- 27 1.49 25 1.49 26 1.50 2 1.75
10 0.398 0.618 0.440- 19 0.97 4 1.66
11 0.267 0.698 0.557- 4 1.49
12 0.384 0.580 0.641- 4 1.49
13 0.117 0.615 0.496- 5 1.49
14 0.090 0.437 0.589- 5 1.49
15 0.117 0.442 0.390- 5 1.50
16 0.364 0.328 0.433- 6 1.49
17 0.226 0.269 0.520- 6 1.49
18 0.351 0.331 0.634- 6 1.49
19 0.375 0.640 0.368- 10 0.97
20 0.761 0.556 0.348- 7 1.49
21 0.777 0.353 0.357- 7 1.50
22 0.924 0.554 0.466- 8 1.50
23 0.937 0.456 0.642- 8 1.49
24 0.870 0.639 0.637- 8 1.49
25 0.628 0.485 0.677- 9 1.49
26 0.768 0.430 0.761- 9 1.50
27 0.687 0.300 0.643- 9 1.49
28 0.598 0.356 0.382- 3 1.01
29 0.576 0.487 0.424- 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)
0.256437150 0.483960930 0.523074400
0.775559550 0.470136610 0.547594750
0.623400230 0.427591540 0.414718890
0.325472700 0.599034630 0.542647420
0.141473460 0.494604450 0.498872740
0.301433020 0.349074210 0.527851870
0.736388490 0.452953680 0.411612730
0.878712740 0.531188220 0.575308320
0.711183870 0.419472880 0.658450640
0.398122100 0.618382980 0.440424980
0.266569400 0.698451750 0.556724590
0.384305220 0.579783860 0.640973820
0.117042870 0.615142370 0.496150170
0.090427650 0.437394910 0.588790000
0.116890250 0.441988840 0.390138580
0.363709990 0.328274840 0.432931040
0.225526640 0.268787490 0.520072910
0.351050050 0.331137590 0.634308220
0.375069800 0.640050640 0.368103580
0.761056380 0.555529630 0.348385290
0.777142900 0.353098460 0.357000600
0.923607720 0.553963080 0.465901790
0.936883410 0.455874100 0.641964080
0.870054830 0.638801710 0.637137900
0.627863560 0.485084570 0.676533810
0.767776890 0.430418530 0.760549560
0.686951640 0.299780610 0.643281430
0.598357590 0.356083520 0.382419130
0.575963820 0.486921720 0.424497320
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)
0.25643715 0.48396093 0.52307440
0.77555955 0.47013661 0.54759475
0.62340023 0.42759154 0.41471889
0.32547270 0.59903463 0.54264742
0.14147346 0.49460445 0.49887274
0.30143302 0.34907421 0.52785187
0.73638849 0.45295368 0.41161273
0.87871274 0.53118822 0.57530832
0.71118387 0.41947288 0.65845064
0.39812210 0.61838298 0.44042498
0.26656940 0.69845175 0.55672459
0.38430522 0.57978386 0.64097382
0.11704287 0.61514237 0.49615017
0.09042765 0.43739491 0.58879000
0.11689025 0.44198884 0.39013858
0.36370999 0.32827484 0.43293104
0.22552664 0.26878749 0.52007291
0.35105005 0.33113759 0.63430822
0.37506980 0.64005064 0.36810358
0.76105638 0.55552963 0.34838529
0.77714290 0.35309846 0.35700060
0.92360772 0.55396308 0.46590179
0.93688341 0.45587410 0.64196408
0.87005483 0.63880171 0.63713790
0.62786356 0.48508457 0.67653381
0.76777689 0.43041853 0.76054956
0.68695164 0.29978061 0.64328143
0.59835759 0.35608352 0.38241913
0.57596382 0.48692172 0.42449732
position of ions in cartesian coordinates (Angst):
3.84655725 5.80753116 6.27689280
11.63339325 5.64163932 6.57113700
9.35100345 5.13109848 4.97662668
4.88209050 7.18841556 6.51176904
2.12210190 5.93525340 5.98647288
4.52149530 4.18889052 6.33422244
11.04582735 5.43544416 4.93935276
13.18069110 6.37425864 6.90369984
10.66775805 5.03367456 7.90140768
5.97183150 7.42059576 5.28509976
3.99854100 8.38142100 6.68069508
5.76457830 6.95740632 7.69168584
1.75564305 7.38170844 5.95380204
1.35641475 5.24873892 7.06548000
1.75335375 5.30386608 4.68166296
5.45564985 3.93929808 5.19517248
3.38289960 3.22544988 6.24087492
5.26575075 3.97365108 7.61169864
5.62604700 7.68060768 4.41724296
11.41584570 6.66635556 4.18062348
11.65714350 4.23718152 4.28400720
13.85411580 6.64755696 5.59082148
14.05325115 5.47048920 7.70356896
13.05082245 7.66562052 7.64565480
9.41795340 5.82101484 8.11840572
11.51665335 5.16502236 9.12659472
10.30427460 3.59736732 7.71937716
8.97536385 4.27300224 4.58902956
8.63945730 5.84306064 5.09396784
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2430
Maximum index for augmentation-charges 4337 (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) : 0.4044258E+03 (-0.1592387E+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 = 1694.53647113
-Hartree energ DENC = -3207.50066129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.55629801
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01386474
eigenvalues EBANDS = -342.81780324
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.42582142 eV
energy without entropy = 404.43968616 energy(sigma->0) = 404.43044300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 587
total energy-change (2. order) :-0.4169389E+03 (-0.3987630E+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 = 1694.53647113
-Hartree energ DENC = -3207.50066129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.55629801
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01106658
eigenvalues EBANDS = -759.78162039
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.51306441 eV
energy without entropy = -12.52413099 energy(sigma->0) = -12.51675327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1265560E+03 (-0.1257837E+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 = 1694.53647113
-Hartree energ DENC = -3207.50066129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.55629801
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01534490
eigenvalues EBANDS = -886.34191297
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.06907867 eV
energy without entropy = -139.08442357 energy(sigma->0) = -139.07419363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9864061E+01 (-0.9837451E+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 = 1694.53647113
-Hartree energ DENC = -3207.50066129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.55629801
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01872463
eigenvalues EBANDS = -896.20935401
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.93313997 eV
energy without entropy = -148.95186461 energy(sigma->0) = -148.93938152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2874881E+00 (-0.2873574E+00)
number of electron 64.0000026 magnetization
augmentation part 1.0326522 magnetization
Broyden mixing:
rms(total) = 0.24817E+01 rms(broyden)= 0.24806E+01
rms(prec ) = 0.27962E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3207.50066129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.55629801
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01908650
eigenvalues EBANDS = -896.49720396
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22062806 eV
energy without entropy = -149.23971456 energy(sigma->0) = -149.22699022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1247660E+02 (-0.3740228E+01)
number of electron 64.0000023 magnetization
augmentation part 0.5893269 magnetization
Broyden mixing:
rms(total) = 0.13126E+01 rms(broyden)= 0.13123E+01
rms(prec ) = 0.14048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
1.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3321.51588349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.41656337
PAW double counting = 3169.55528372 -3070.86015317
entropy T*S EENTRO = 0.02398164
eigenvalues EBANDS = -776.54627989
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.74402526 eV
energy without entropy = -136.76800690 energy(sigma->0) = -136.75201914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1437508E+01 (-0.4994674E+00)
number of electron 64.0000024 magnetization
augmentation part 0.4622193 magnetization
Broyden mixing:
rms(total) = 0.60213E+00 rms(broyden)= 0.60190E+00
rms(prec ) = 0.66432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
1.3235 1.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3366.20272455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.19278056
PAW double counting = 5328.47842680 -5230.27136429
entropy T*S EENTRO = 0.02349499
eigenvalues EBANDS = -733.70959356
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.30651749 eV
energy without entropy = -135.33001248 energy(sigma->0) = -135.31434915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6265448E+00 (-0.9021349E-01)
number of electron 64.0000024 magnetization
augmentation part 0.4934309 magnetization
Broyden mixing:
rms(total) = 0.21115E+00 rms(broyden)= 0.21113E+00
rms(prec ) = 0.25152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
2.2334 1.1194 1.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3386.26073431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.00182366
PAW double counting = 6201.48897509 -6103.47281055
entropy T*S EENTRO = 0.02020850
eigenvalues EBANDS = -714.63989765
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.67997269 eV
energy without entropy = -134.70018119 energy(sigma->0) = -134.68670886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1579953E+00 (-0.3003944E-01)
number of electron 64.0000024 magnetization
augmentation part 0.4996840 magnetization
Broyden mixing:
rms(total) = 0.59131E-01 rms(broyden)= 0.59082E-01
rms(prec ) = 0.94044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
2.2094 1.1619 1.1619 0.9909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3408.12960993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.53222006
PAW double counting = 6669.56418083 -6571.68653536
entropy T*S EENTRO = 0.01835060
eigenvalues EBANDS = -694.00304615
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52197738 eV
energy without entropy = -134.54032799 energy(sigma->0) = -134.52809425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1933535E-01 (-0.4909616E-02)
number of electron 64.0000024 magnetization
augmentation part 0.4934918 magnetization
Broyden mixing:
rms(total) = 0.39091E-01 rms(broyden)= 0.39075E-01
rms(prec ) = 0.66439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
2.0768 2.0768 0.9585 1.1786 1.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3415.43247641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.81208856
PAW double counting = 6664.52039980 -6566.63433396
entropy T*S EENTRO = 0.01697092
eigenvalues EBANDS = -686.96775351
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50264203 eV
energy without entropy = -134.51961295 energy(sigma->0) = -134.50829901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8411333E-02 (-0.9751642E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4926812 magnetization
Broyden mixing:
rms(total) = 0.17622E-01 rms(broyden)= 0.17619E-01
rms(prec ) = 0.41415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
2.4576 2.4576 1.0222 1.0222 1.1282 1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3421.09383571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.96784546
PAW double counting = 6627.22442305 -6529.30475041
entropy T*S EENTRO = 0.01757236
eigenvalues EBANDS = -681.48794803
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49423070 eV
energy without entropy = -134.51180306 energy(sigma->0) = -134.50008815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3647344E-02 (-0.6651449E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4927262 magnetization
Broyden mixing:
rms(total) = 0.12547E-01 rms(broyden)= 0.12545E-01
rms(prec ) = 0.27561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5992
2.9840 2.5202 0.9267 1.1835 1.1835 1.1983 1.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3426.92363906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15223812
PAW double counting = 6615.22800225 -6517.29379182
entropy T*S EENTRO = 0.01781208
eigenvalues EBANDS = -675.85366749
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49058336 eV
energy without entropy = -134.50839543 energy(sigma->0) = -134.49652071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.3674207E-02 (-0.3070115E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4930062 magnetization
Broyden mixing:
rms(total) = 0.82868E-02 rms(broyden)= 0.82854E-02
rms(prec ) = 0.16845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7852
4.1738 2.3791 2.3791 1.1288 1.1288 0.9528 1.0694 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3430.57172186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20072357
PAW double counting = 6591.63494211 -6493.68737673
entropy T*S EENTRO = 0.01717552
eigenvalues EBANDS = -672.27046274
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49425756 eV
energy without entropy = -134.51143308 energy(sigma->0) = -134.49998273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7013920E-02 (-0.2588733E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4935202 magnetization
Broyden mixing:
rms(total) = 0.53447E-02 rms(broyden)= 0.53429E-02
rms(prec ) = 0.87473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8680
5.0164 2.6671 2.2710 1.1530 1.1530 1.2851 1.2851 0.9853 0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3433.69447034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24649732
PAW double counting = 6593.39626673 -6495.44740857
entropy T*S EENTRO = 0.01704384
eigenvalues EBANDS = -669.20166302
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50127148 eV
energy without entropy = -134.51831532 energy(sigma->0) = -134.50695276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.6604378E-02 (-0.1241616E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4940207 magnetization
Broyden mixing:
rms(total) = 0.47925E-02 rms(broyden)= 0.47909E-02
rms(prec ) = 0.65386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
5.8153 2.6778 2.3110 1.8799 0.9589 0.9589 1.1277 1.1277 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3434.27342043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23145582
PAW double counting = 6594.14489002 -6496.19787797
entropy T*S EENTRO = 0.01768812
eigenvalues EBANDS = -668.61307400
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50787586 eV
energy without entropy = -134.52556398 energy(sigma->0) = -134.51377190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3273476E-02 (-0.3554971E-04)
number of electron 64.0000024 magnetization
augmentation part 0.4937030 magnetization
Broyden mixing:
rms(total) = 0.29596E-02 rms(broyden)= 0.29589E-02
rms(prec ) = 0.42275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
6.4633 2.9905 2.1994 2.1994 1.2417 1.2417 1.0899 1.0899 0.9922 0.9202
0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3434.48522047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22721359
PAW double counting = 6600.68575571 -6502.73983311
entropy T*S EENTRO = 0.01749117
eigenvalues EBANDS = -668.39901880
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51114934 eV
energy without entropy = -134.52864051 energy(sigma->0) = -134.51697973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1663065E-02 (-0.3040925E-04)
number of electron 64.0000024 magnetization
augmentation part 0.4934623 magnetization
Broyden mixing:
rms(total) = 0.15204E-02 rms(broyden)= 0.15189E-02
rms(prec ) = 0.24793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
7.0479 3.4261 2.3428 2.3428 1.0720 1.0720 1.2225 1.2225 1.2815 0.9789
0.9425 0.9425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3434.52938237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22235043
PAW double counting = 6602.13502220 -6504.18889632
entropy T*S EENTRO = 0.01727656
eigenvalues EBANDS = -668.35164547
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51281240 eV
energy without entropy = -134.53008896 energy(sigma->0) = -134.51857125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1377579E-02 (-0.1033750E-04)
number of electron 64.0000024 magnetization
augmentation part 0.4934162 magnetization
Broyden mixing:
rms(total) = 0.14099E-02 rms(broyden)= 0.14094E-02
rms(prec ) = 0.18968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
7.6108 3.5476 2.3236 2.3236 1.6601 1.0373 1.0373 1.1832 1.1832 1.1873
0.9283 0.9845 0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3434.60841808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22193814
PAW double counting = 6602.16822668 -6504.22257796
entropy T*S EENTRO = 0.01740970
eigenvalues EBANDS = -668.27323102
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51418998 eV
energy without entropy = -134.53159968 energy(sigma->0) = -134.51999321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5834513E-03 (-0.2241232E-05)
number of electron 64.0000024 magnetization
augmentation part 0.4934068 magnetization
Broyden mixing:
rms(total) = 0.78741E-03 rms(broyden)= 0.78735E-03
rms(prec ) = 0.11647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1323
8.2919 4.5217 2.6087 2.6087 1.8708 1.5491 1.0554 1.0554 1.1672 1.1672
0.9330 0.9987 1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3434.62274282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22139101
PAW double counting = 6600.92450815 -6502.97860354
entropy T*S EENTRO = 0.01738684
eigenvalues EBANDS = -668.25917564
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51477343 eV
energy without entropy = -134.53216027 energy(sigma->0) = -134.52056905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.5197976E-03 (-0.5516212E-05)
number of electron 64.0000024 magnetization
augmentation part 0.4935411 magnetization
Broyden mixing:
rms(total) = 0.48765E-03 rms(broyden)= 0.48719E-03
rms(prec ) = 0.62395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0837
8.3977 4.7787 2.8044 2.4603 1.7376 1.4444 1.4444 1.0544 1.0544 1.1344
1.1344 0.9984 0.9984 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3434.59542481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21938475
PAW double counting = 6599.62809003 -6501.68187363
entropy T*S EENTRO = 0.01742904
eigenvalues EBANDS = -668.28536117
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51529323 eV
energy without entropy = -134.53272227 energy(sigma->0) = -134.52110291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.7194383E-04 (-0.4943099E-06)
number of electron 64.0000024 magnetization
augmentation part 0.4935237 magnetization
Broyden mixing:
rms(total) = 0.29136E-03 rms(broyden)= 0.29122E-03
rms(prec ) = 0.38140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1788
8.6647 5.5155 3.2730 2.6379 2.0946 1.7154 1.7154 1.0689 1.0689 1.1606
1.1606 1.0011 1.0011 0.9304 0.9304 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3434.61307470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22023984
PAW double counting = 6600.16222315 -6502.21613368
entropy T*S EENTRO = 0.01743354
eigenvalues EBANDS = -668.26851589
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51536517 eV
energy without entropy = -134.53279871 energy(sigma->0) = -134.52117635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.7710535E-04 (-0.7089904E-06)
number of electron 64.0000024 magnetization
augmentation part 0.4934805 magnetization
Broyden mixing:
rms(total) = 0.20960E-03 rms(broyden)= 0.20947E-03
rms(prec ) = 0.24939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1297
8.7300 5.8076 3.0785 2.4886 2.1638 2.1638 1.2677 1.2273 1.2273 1.1199
1.1199 1.0052 1.0052 0.9417 0.9417 0.9585 0.9585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3434.62241800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22050610
PAW double counting = 6600.19655487 -6502.25041222
entropy T*S EENTRO = 0.01742213
eigenvalues EBANDS = -668.25955774
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51544228 eV
energy without entropy = -134.53286441 energy(sigma->0) = -134.52124965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5489185E-05 (-0.1132268E-06)
number of electron 64.0000024 magnetization
augmentation part 0.4934805 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1694.53647113
-Hartree energ DENC = -3434.61820865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22030349
PAW double counting = 6600.27014892 -6502.32402161
entropy T*S EENTRO = 0.01741244
eigenvalues EBANDS = -668.26354493
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51544777 eV
energy without entropy = -134.53286020 energy(sigma->0) = -134.52125191
--------------------------------------------------------------------------------------------------------
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 -72.3427 2 -71.9481 3 -72.1852 4 -93.2456 5 -92.9084
6 -93.0061 7 -92.7586 8 -92.6906 9 -92.6261 10 -80.1374
11 -40.1011 12 -40.0255 13 -40.1487 14 -40.0135 15 -40.0118
16 -40.1253 17 -40.2604 18 -40.1438 19 -44.4862 20 -39.6952
21 -39.6891 22 -39.9518 23 -39.8576 24 -39.8208 25 -39.7267
26 -39.8103 27 -39.7829 28 -42.9088 29 -42.8308
E-fermi : -5.0849 XC(G=0): -1.8690 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5280 2.00000
2 -20.3671 2.00000
3 -20.1031 2.00000
4 -19.6118 2.00000
5 -13.5245 2.00000
6 -12.9878 2.00000
7 -12.7731 2.00000
8 -12.6981 2.00000
9 -12.1570 2.00000
10 -11.4014 2.00000
11 -11.2221 2.00000
12 -10.7196 2.00000
13 -9.3820 2.00000
14 -9.2837 2.00000
15 -9.0568 2.00000
16 -8.8945 2.00000
17 -8.6938 2.00000
18 -8.4379 2.00000
19 -8.1649 2.00000
20 -8.0343 2.00000
21 -7.7962 2.00000
22 -7.6381 2.00000
23 -7.4083 2.00000
24 -7.3127 2.00000
25 -7.2684 2.00000
26 -7.2103 2.00000
27 -7.1385 2.00000
28 -6.9876 2.00000
29 -6.8371 2.00000
30 -5.7824 2.00001
31 -5.4670 2.02115
32 -5.2446 1.97924
33 -0.5754 -0.00000
34 -0.2966 -0.00000
35 -0.0497 -0.00000
36 0.0496 -0.00000
37 0.1524 -0.00000
38 0.4392 0.00000
39 0.5096 0.00000
40 0.6719 0.00000
41 0.7080 0.00000
42 0.7972 0.00000
43 0.8733 0.00000
44 0.9343 0.00000
45 1.0515 0.00000
46 1.1504 0.00000
47 1.2027 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5279 2.00000
2 -20.3670 2.00000
3 -20.1031 2.00000
4 -19.6117 2.00000
5 -13.5245 2.00000
6 -12.9878 2.00000
7 -12.7731 2.00000
8 -12.6980 2.00000
9 -12.1569 2.00000
10 -11.4012 2.00000
11 -11.2219 2.00000
12 -10.7194 2.00000
13 -9.3819 2.00000
14 -9.2836 2.00000
15 -9.0567 2.00000
16 -8.8944 2.00000
17 -8.6936 2.00000
18 -8.4378 2.00000
19 -8.1649 2.00000
20 -8.0343 2.00000
21 -7.7963 2.00000
22 -7.6381 2.00000
23 -7.4081 2.00000
24 -7.3126 2.00000
25 -7.2684 2.00000
26 -7.2101 2.00000
27 -7.1383 2.00000
28 -6.9873 2.00000
29 -6.8372 2.00000
30 -5.7823 2.00001
31 -5.4666 2.02125
32 -5.2444 1.97880
33 -0.5803 -0.00000
34 -0.2144 -0.00000
35 -0.0438 -0.00000
36 0.0873 -0.00000
37 0.1297 -0.00000
38 0.4511 0.00000
39 0.4906 0.00000
40 0.6738 0.00000
41 0.7492 0.00000
42 0.7978 0.00000
43 0.8971 0.00000
44 0.9250 0.00000
45 0.9788 0.00000
46 1.0252 0.00000
47 1.1195 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5279 2.00000
2 -20.3670 2.00000
3 -20.1031 2.00000
4 -19.6117 2.00000
5 -13.5244 2.00000
6 -12.9878 2.00000
7 -12.7731 2.00000
8 -12.6980 2.00000
9 -12.1569 2.00000
10 -11.4013 2.00000
11 -11.2219 2.00000
12 -10.7194 2.00000
13 -9.3819 2.00000
14 -9.2836 2.00000
15 -9.0567 2.00000
16 -8.8943 2.00000
17 -8.6937 2.00000
18 -8.4378 2.00000
19 -8.1649 2.00000
20 -8.0343 2.00000
21 -7.7961 2.00000
22 -7.6380 2.00000
23 -7.4082 2.00000
24 -7.3126 2.00000
25 -7.2685 2.00000
26 -7.2103 2.00000
27 -7.1384 2.00000
28 -6.9875 2.00000
29 -6.8370 2.00000
30 -5.7820 2.00001
31 -5.4664 2.02133
32 -5.2444 1.97865
33 -0.5825 -0.00000
34 -0.2784 -0.00000
35 -0.0019 -0.00000
36 0.0987 -0.00000
37 0.1755 -0.00000
38 0.3747 0.00000
39 0.5420 0.00000
40 0.5967 0.00000
41 0.7128 0.00000
42 0.7366 0.00000
43 0.8787 0.00000
44 0.9844 0.00000
45 1.0259 0.00000
46 1.1572 0.00000
47 1.1742 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5278 2.00000
2 -20.3670 2.00000
3 -20.1031 2.00000
4 -19.6117 2.00000
5 -13.5244 2.00000
6 -12.9877 2.00000
7 -12.7730 2.00000
8 -12.6980 2.00000
9 -12.1569 2.00000
10 -11.4011 2.00000
11 -11.2218 2.00000
12 -10.7192 2.00000
13 -9.3818 2.00000
14 -9.2835 2.00000
15 -9.0566 2.00000
16 -8.8942 2.00000
17 -8.6936 2.00000
18 -8.4378 2.00000
19 -8.1647 2.00000
20 -8.0342 2.00000
21 -7.7962 2.00000
22 -7.6381 2.00000
23 -7.4080 2.00000
24 -7.3125 2.00000
25 -7.2684 2.00000
26 -7.2103 2.00000
27 -7.1384 2.00000
28 -6.9874 2.00000
29 -6.8371 2.00000
30 -5.7820 2.00001
31 -5.4663 2.02136
32 -5.2442 1.97820
33 -0.5865 -0.00000
34 -0.2097 -0.00000
35 -0.0052 -0.00000
36 0.1182 -0.00000
37 0.2166 -0.00000
38 0.4226 0.00000
39 0.5016 0.00000
40 0.6123 0.00000
41 0.6914 0.00000
42 0.8331 0.00000
43 0.8587 0.00000
44 0.9434 0.00000
45 1.0160 0.00000
46 1.0214 0.00000
47 1.0769 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.789 16.555 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.555 19.877 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.139 -0.002 -0.001 -9.859 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.008 -0.003 -9.782 -0.013
-0.000 -0.000 -0.001 -0.008 -7.139 -0.001 -0.013 -9.858
0.001 0.001 -9.859 -0.003 -0.001 -12.956 -0.005 -0.002
0.000 0.000 -0.003 -9.782 -0.013 -0.005 -12.837 -0.020
-0.000 -0.000 -0.001 -0.013 -9.858 -0.002 -0.020 -12.956
total augmentation occupancy for first ion, spin component: 1
7.516 -3.439 -0.026 -0.006 0.013 0.006 0.000 -0.005
-3.439 1.651 0.032 0.010 -0.008 -0.005 -0.000 0.003
-0.026 0.032 2.359 0.013 0.021 -0.432 -0.008 -0.006
-0.006 0.010 0.013 2.058 0.054 -0.008 -0.243 -0.033
0.013 -0.008 0.021 0.054 2.353 -0.006 -0.033 -0.431
0.006 -0.005 -0.432 -0.008 -0.006 0.087 0.002 0.002
0.000 -0.000 -0.008 -0.243 -0.033 0.002 0.033 0.009
-0.005 0.003 -0.006 -0.033 -0.431 0.002 0.009 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 2161.30387 -227.06550 -239.70375 215.66902 -67.03765 9.66927
Hartree 2503.92725 482.62574 448.06270 121.14790 -51.17563 3.05749
E(xc) -230.19815 -230.90451 -230.82951 0.20624 -0.01911 0.11763
Local -5305.22694 -909.69372 -861.88395 -333.35055 118.69234 -7.75913
n-local 108.54080 106.67853 104.49000 1.26639 0.57584 0.23703
augment -20.31476 -20.08147 -20.91223 0.08049 0.22521 -0.26405
Kinetic 773.34453 789.78423 792.28690 -4.98978 -1.31501 -5.19467
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1541124 -3.1873973 -3.0205440 0.0297095 -0.0540104 -0.1364256
in kB -2.3395589 -2.3642480 -2.2404848 0.0220370 -0.0400622 -0.1011935
external PRESSURE = -2.3147639 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
-----------------------------------------------------------------------------------------------
0.391E+02 0.216E+02 -.177E+02 -.391E+02 -.201E+02 0.182E+02 0.422E-01 -.143E+01 -.468E+00 0.754E-04 0.230E-03 -.320E-04
-.362E+02 -.834E+01 -.271E+02 0.354E+02 0.881E+01 0.260E+02 0.806E+00 -.463E+00 0.119E+01 -.101E-03 0.556E-03 0.854E-04
0.546E+02 0.359E+02 0.604E+02 -.477E+02 -.362E+02 -.537E+02 -.668E+01 0.298E+00 -.662E+01 -.527E-03 -.292E-03 0.277E-03
0.143E+02 -.921E+02 -.996E+02 -.147E+02 0.933E+02 0.102E+03 0.310E+00 -.127E+01 -.194E+01 -.732E-03 -.502E-03 0.114E-03
0.102E+03 -.556E+01 0.223E+02 -.104E+03 0.590E+01 -.225E+02 0.242E+01 -.320E+00 0.174E+00 0.704E-03 0.106E-03 0.817E-04
-.240E+02 0.135E+03 -.128E+02 0.245E+02 -.137E+03 0.129E+02 -.531E+00 0.197E+01 -.129E+00 -.160E-03 0.525E-03 0.252E-04
-.553E+02 0.154E+01 0.120E+03 0.554E+02 -.184E+01 -.122E+03 -.192E+00 0.212E+00 0.208E+01 -.681E-03 0.136E-04 -.132E-03
-.889E+02 -.597E+02 -.352E+02 0.909E+02 0.602E+02 0.355E+02 -.195E+01 -.498E+00 -.388E+00 0.182E-03 0.116E-03 0.592E-04
0.418E+02 0.479E+02 -.123E+03 -.424E+02 -.485E+02 0.125E+03 0.648E+00 0.701E+00 -.243E+01 -.298E-03 -.693E-04 0.128E-03
-.108E+03 -.956E+02 0.793E+02 0.144E+03 0.896E+02 -.664E+02 -.351E+02 0.604E+01 -.130E+02 -.471E-03 0.158E-03 -.111E-02
0.200E+02 -.459E+02 -.138E+02 -.218E+02 0.483E+02 0.142E+02 0.182E+01 -.249E+01 -.370E+00 -.584E-04 -.465E-04 0.162E-04
-.198E+02 -.713E+01 -.458E+02 0.217E+02 0.666E+01 0.482E+02 -.186E+01 0.469E+00 -.250E+01 -.405E-04 -.165E-04 0.382E-04
0.186E+02 -.379E+02 0.431E+01 -.194E+02 0.408E+02 -.438E+01 0.787E+00 -.298E+01 0.674E-01 0.752E-04 0.186E-05 0.275E-06
0.195E+02 0.178E+02 -.266E+02 -.211E+02 -.192E+02 0.288E+02 0.162E+01 0.142E+01 -.224E+01 0.678E-04 0.129E-04 0.264E-04
0.167E+02 0.153E+02 0.380E+02 -.175E+02 -.166E+02 -.407E+02 0.777E+00 0.128E+01 0.266E+01 0.473E-04 0.185E-04 0.126E-04
-.170E+02 0.265E+02 0.283E+02 0.189E+02 -.270E+02 -.307E+02 -.191E+01 0.513E+00 0.234E+01 0.371E-05 0.115E-04 0.181E-05
0.211E+02 0.409E+02 0.689E+00 -.234E+02 -.429E+02 -.866E+00 0.231E+01 0.202E+01 0.186E+00 0.224E-04 0.414E-04 0.118E-04
-.151E+02 0.229E+02 -.360E+02 0.167E+02 -.234E+02 0.386E+02 -.153E+01 0.450E+00 -.264E+01 0.450E-05 -.786E-05 0.183E-04
0.237E+02 -.378E+02 0.962E+02 -.264E+02 0.401E+02 -.104E+03 0.272E+01 -.224E+01 0.752E+01 -.130E-03 0.712E-04 -.244E-03
-.115E+02 -.339E+02 0.357E+02 0.123E+02 0.365E+02 -.374E+02 -.755E+00 -.253E+01 0.159E+01 -.210E-04 0.563E-04 -.384E-04
-.207E+02 0.355E+02 0.312E+02 0.219E+02 -.379E+02 -.326E+02 -.127E+01 0.244E+01 0.134E+01 -.177E-04 -.265E-04 -.591E-04
-.197E+02 -.158E+02 0.285E+02 0.211E+02 0.163E+02 -.311E+02 -.135E+01 -.577E+00 0.262E+01 0.278E-04 0.257E-04 -.977E-05
-.230E+02 0.176E+02 -.266E+02 0.248E+02 -.195E+02 0.283E+02 -.182E+01 0.187E+01 -.166E+01 0.315E-04 0.160E-04 0.218E-04
-.492E+01 -.400E+02 -.227E+02 0.465E+01 0.426E+02 0.242E+02 0.259E+00 -.264E+01 -.151E+01 0.290E-04 0.898E-05 0.400E-04
0.272E+02 -.156E+02 -.261E+02 -.297E+02 0.172E+02 0.266E+02 0.257E+01 -.161E+01 -.441E+00 -.815E-04 0.198E-04 0.186E-04
-.128E+02 0.368E+01 -.446E+02 0.145E+02 -.343E+01 0.471E+02 -.169E+01 -.240E+00 -.251E+01 -.168E-04 -.130E-04 0.848E-04
0.870E+01 0.442E+02 -.136E+02 -.945E+01 -.472E+02 0.132E+02 0.758E+00 0.295E+01 0.373E+00 -.871E-04 -.789E-05 0.434E-04
0.314E+02 0.714E+02 0.387E+02 -.342E+02 -.776E+02 -.415E+02 0.269E+01 0.620E+01 0.275E+01 0.831E-04 0.315E-03 0.167E-03
0.498E+02 -.473E+02 0.264E+01 -.551E+02 0.526E+02 -.172E+01 0.517E+01 -.515E+01 -.892E+00 0.245E-03 -.301E-03 -.258E-04
-----------------------------------------------------------------------------------------------
0.310E+02 -.442E+01 0.148E+02 0.924E-13 -.497E-13 -.711E-14 -.310E+02 0.442E+01 -.148E+02 -.182E-02 0.102E-02 -.384E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84656 5.80753 6.27689 0.059187 0.069656 -0.011336
11.63339 5.64164 6.57114 0.000443 0.009084 0.101388
9.35100 5.13110 4.97663 0.251686 -0.044034 0.001073
4.88209 7.18842 6.51177 -0.125731 -0.042640 0.223637
2.12210 5.93525 5.98647 -0.003171 0.020747 -0.044001
4.52150 4.18889 6.33422 0.022426 -0.037763 0.023712
11.04583 5.43544 4.93935 -0.157323 -0.081910 -0.043955
13.18069 6.37426 6.90370 -0.033883 0.046857 -0.088804
10.66776 5.03367 7.90141 -0.012106 0.018623 -0.049684
5.97183 7.42060 5.28510 0.148409 -0.010840 -0.103703
3.99854 8.38142 6.68070 0.024159 -0.038128 -0.005340
5.76458 6.95741 7.69169 -0.032758 0.005692 -0.054782
1.75564 7.38171 5.95380 0.010237 -0.006684 -0.003229
1.35641 5.24874 7.06548 0.025308 -0.013525 0.006420
1.75335 5.30387 4.68166 0.002371 0.004869 0.007598
5.45565 3.93930 5.19517 0.005162 -0.004840 -0.004185
3.38290 3.22545 6.24087 0.011997 0.003982 0.008610
5.26575 3.97365 7.61170 -0.004020 0.001888 -0.017175
5.62605 7.68061 4.41724 -0.000680 0.011609 -0.058469
11.41585 6.66636 4.18062 0.008852 0.033009 -0.018106
11.65714 4.23718 4.28401 -0.022009 0.017738 0.005046
13.85412 6.64756 5.59082 -0.020433 -0.017490 0.055310
14.05325 5.47049 7.70357 -0.021242 -0.040352 0.047628
13.05082 7.66562 7.64565 -0.008907 0.012679 0.006108
9.41795 5.82101 8.11841 -0.000178 0.000485 -0.003032
11.51665 5.16502 9.12659 0.015787 0.004724 0.013608
10.30427 3.59737 7.71938 0.004333 -0.011599 0.002925
8.97536 4.27300 4.58903 -0.045180 -0.025674 -0.020416
8.63946 5.84306 5.09397 -0.102733 0.113838 0.023153
-----------------------------------------------------------------------------------
total drift: 0.006217 -0.007664 0.006483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5154477667 eV
energy without entropy= -134.5328602043 energy(sigma->0) = -134.52125191
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.195 0.006 3.170
2 0.969 2.199 0.006 3.174
3 0.956 2.251 0.013 3.220
4 0.680 0.971 0.265 1.916
5 0.694 0.989 0.168 1.850
6 0.692 0.993 0.165 1.850
7 0.678 0.981 0.240 1.899
8 0.691 0.992 0.170 1.853
9 0.691 0.987 0.168 1.845
10 1.246 2.944 0.011 4.200
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 0.155 0.006 0.000 0.161
20 0.152 0.001 0.000 0.152
21 0.151 0.001 0.000 0.152
22 0.150 0.001 0.000 0.150
23 0.151 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 0.165
--------------------------------------------------
tot 11.15 15.52 1.21 27.89
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 142.455
User time (sec): 141.327
System time (sec): 1.128
Elapsed time (sec): 142.966
Maximum memory used (kb): 1201344.
Average memory used (kb): N/A
Minor page faults: 154880
Major page faults: 0
Voluntary context switches: 4448