./iterations/neb0_image03_iter202_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (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 2024.09.30 05:55:03
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 H 15Jun2001 :
energy of atom 3 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 0.458 0.264 0.492- 5 1.63 6 1.64
2 0.531 0.494 0.370- 6 1.64 8 1.65
3 0.306 0.350 0.700- 7 1.64 5 1.65
4 0.320 0.613 0.625- 18 0.96 7 1.65
5 0.324 0.237 0.582- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.583 0.351 0.431- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.260 0.504 0.734- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.562 0.656 0.362- 16 1.49 17 1.49 15 1.49 2 1.65
9 0.340 0.105 0.649- 5 1.48
10 0.206 0.240 0.491- 5 1.49
11 0.640 0.270 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.49
13 0.110 0.513 0.733- 7 1.50
14 0.318 0.537 0.867- 7 1.49
15 0.435 0.725 0.325- 8 1.49
16 0.663 0.682 0.256- 8 1.49
17 0.611 0.708 0.493- 8 1.49
18 0.259 0.646 0.559- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.458065360 0.264449140 0.492340110
0.530861580 0.494334170 0.370377740
0.306489220 0.350366760 0.700252180
0.320248020 0.612570210 0.625352190
0.324291030 0.236864960 0.582143940
0.582734380 0.350982140 0.430834920
0.259708390 0.504171780 0.734277810
0.562253110 0.656250380 0.362284340
0.339644920 0.105275610 0.649208290
0.206253880 0.239594830 0.491153790
0.640437440 0.270371670 0.319993880
0.683223420 0.375604550 0.538171690
0.109953540 0.512828210 0.733329910
0.317592370 0.536565000 0.867351170
0.435151200 0.725385930 0.325389930
0.663387180 0.682016440 0.255774550
0.610947110 0.708448490 0.493404110
0.258844060 0.646437780 0.559417210
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.45806536 0.26444914 0.49234011
0.53086158 0.49433417 0.37037774
0.30648922 0.35036676 0.70025218
0.32024802 0.61257021 0.62535219
0.32429103 0.23686496 0.58214394
0.58273438 0.35098214 0.43083492
0.25970839 0.50417178 0.73427781
0.56225311 0.65625038 0.36228434
0.33964492 0.10527561 0.64920829
0.20625388 0.23959483 0.49115379
0.64043744 0.27037167 0.31999388
0.68322342 0.37560455 0.53817169
0.10995354 0.51282821 0.73332991
0.31759237 0.53656500 0.86735117
0.43515120 0.72538593 0.32538993
0.66338718 0.68201644 0.25577455
0.61094711 0.70844849 0.49340411
0.25884406 0.64643778 0.55941721
position of ions in cartesian coordinates (Angst):
4.58065360 2.64449140 4.92340110
5.30861580 4.94334170 3.70377740
3.06489220 3.50366760 7.00252180
3.20248020 6.12570210 6.25352190
3.24291030 2.36864960 5.82143940
5.82734380 3.50982140 4.30834920
2.59708390 5.04171780 7.34277810
5.62253110 6.56250380 3.62284340
3.39644920 1.05275610 6.49208290
2.06253880 2.39594830 4.91153790
6.40437440 2.70371670 3.19993880
6.83223420 3.75604550 5.38171690
1.09953540 5.12828210 7.33329910
3.17592370 5.36565000 8.67351170
4.35151200 7.25385930 3.25389930
6.63387180 6.82016440 2.55774550
6.10947110 7.08448490 4.93404110
2.58844060 6.46437780 5.59417210
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3640806E+03 (-0.1432622E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2660.15517537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81547037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00246154
eigenvalues EBANDS = -274.23255277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.08062736 eV
energy without entropy = 364.07816582 energy(sigma->0) = 364.07980684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3641296E+03 (-0.3541873E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2660.15517537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81547037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00162827
eigenvalues EBANDS = -638.36133129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.04898443 eV
energy without entropy = -0.05061270 energy(sigma->0) = -0.04952719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9597187E+02 (-0.9566274E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2660.15517537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81547037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02486073
eigenvalues EBANDS = -734.35642967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02085034 eV
energy without entropy = -96.04571108 energy(sigma->0) = -96.02913726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4261403E+01 (-0.4249620E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2660.15517537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81547037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02906100
eigenvalues EBANDS = -738.62203342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28225383 eV
energy without entropy = -100.31131483 energy(sigma->0) = -100.29194083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8401933E-01 (-0.8398294E-01)
number of electron 50.0000050 magnetization
augmentation part 2.6737188 magnetization
Broyden mixing:
rms(total) = 0.22232E+01 rms(broyden)= 0.22222E+01
rms(prec ) = 0.27352E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2660.15517537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81547037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02880188
eigenvalues EBANDS = -738.70579364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36627317 eV
energy without entropy = -100.39507505 energy(sigma->0) = -100.37587379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8642992E+01 (-0.3103195E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1114687 magnetization
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11704E+01
rms(prec ) = 0.13058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2763.64375049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57803933
PAW double counting = 3106.05757919 -3044.47273820
entropy T*S EENTRO = 0.02842557
eigenvalues EBANDS = -631.83159297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72328077 eV
energy without entropy = -91.75170634 energy(sigma->0) = -91.73275596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8419804E+00 (-0.1811386E+00)
number of electron 50.0000042 magnetization
augmentation part 2.0247380 magnetization
Broyden mixing:
rms(total) = 0.48335E+00 rms(broyden)= 0.48329E+00
rms(prec ) = 0.59194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
1.1349 1.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2790.33549423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68615218
PAW double counting = 4734.72254294 -4673.24857062
entropy T*S EENTRO = 0.02773636
eigenvalues EBANDS = -606.29442380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88130038 eV
energy without entropy = -90.90903674 energy(sigma->0) = -90.89054583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3936431E+00 (-0.5564844E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0466484 magnetization
Broyden mixing:
rms(total) = 0.16982E+00 rms(broyden)= 0.16980E+00
rms(prec ) = 0.23431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.1825 1.1028 1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2805.77072570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93760975
PAW double counting = 5448.06528479 -5386.59608052
entropy T*S EENTRO = 0.02580674
eigenvalues EBANDS = -591.71030911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48765725 eV
energy without entropy = -90.51346399 energy(sigma->0) = -90.49625950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9536506E-01 (-0.1288664E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0503891 magnetization
Broyden mixing:
rms(total) = 0.44149E-01 rms(broyden)= 0.44125E-01
rms(prec ) = 0.90542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.3533 1.1171 1.1171 1.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2821.91760503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96386188
PAW double counting = 5746.33000911 -5684.91431166
entropy T*S EENTRO = 0.02458014
eigenvalues EBANDS = -576.43958342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39229219 eV
energy without entropy = -90.41687233 energy(sigma->0) = -90.40048557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7729573E-02 (-0.4086752E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0417122 magnetization
Broyden mixing:
rms(total) = 0.32875E-01 rms(broyden)= 0.32863E-01
rms(prec ) = 0.61120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.0671 2.0671 0.9365 1.1346 1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2829.41307156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28608698
PAW double counting = 5782.34623817 -5720.94385793
entropy T*S EENTRO = 0.02447044
eigenvalues EBANDS = -569.24518552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38456262 eV
energy without entropy = -90.40903306 energy(sigma->0) = -90.39271943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3773685E-02 (-0.9534620E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0451837 magnetization
Broyden mixing:
rms(total) = 0.13883E-01 rms(broyden)= 0.13869E-01
rms(prec ) = 0.37169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
2.5961 2.1566 1.0356 1.0356 1.0645 1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2831.41470323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27525910
PAW double counting = 5738.77676901 -5677.34390127
entropy T*S EENTRO = 0.02486967
eigenvalues EBANDS = -567.26738639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38833630 eV
energy without entropy = -90.41320597 energy(sigma->0) = -90.39662619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2277295E-02 (-0.3791500E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0438706 magnetization
Broyden mixing:
rms(total) = 0.10864E-01 rms(broyden)= 0.10862E-01
rms(prec ) = 0.24585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
2.7398 2.7398 1.2051 1.2051 0.9564 1.0542 1.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2834.60759012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38309954
PAW double counting = 5742.56502973 -5681.12808898
entropy T*S EENTRO = 0.02436938
eigenvalues EBANDS = -564.18818994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39061360 eV
energy without entropy = -90.41498297 energy(sigma->0) = -90.39873672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.4787589E-02 (-0.2868595E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0452980 magnetization
Broyden mixing:
rms(total) = 0.89021E-02 rms(broyden)= 0.88975E-02
rms(prec ) = 0.15513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
3.2516 2.2981 2.2981 0.9311 1.1306 1.1306 1.0123 1.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2836.00065964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36986301
PAW double counting = 5718.77065734 -5657.31761420
entropy T*S EENTRO = 0.02390483
eigenvalues EBANDS = -562.80230931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39540119 eV
energy without entropy = -90.41930601 energy(sigma->0) = -90.40336946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3737488E-02 (-0.1037254E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0435627 magnetization
Broyden mixing:
rms(total) = 0.34537E-02 rms(broyden)= 0.34515E-02
rms(prec ) = 0.73596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7962
4.8364 2.6797 2.2284 1.1397 1.1397 1.1700 0.9204 1.0258 1.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2837.35129397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41395555
PAW double counting = 5733.82283174 -5672.37220297
entropy T*S EENTRO = 0.02393549
eigenvalues EBANDS = -561.49712132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39913867 eV
energy without entropy = -90.42307416 energy(sigma->0) = -90.40711717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2095513E-02 (-0.3594365E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0435905 magnetization
Broyden mixing:
rms(total) = 0.25303E-02 rms(broyden)= 0.25292E-02
rms(prec ) = 0.47153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
5.5042 2.6811 2.3085 1.5743 0.9334 1.0082 1.1303 1.1303 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2837.59011993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40318147
PAW double counting = 5726.55824015 -5665.10625082
entropy T*S EENTRO = 0.02389287
eigenvalues EBANDS = -561.25093473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40123419 eV
energy without entropy = -90.42512706 energy(sigma->0) = -90.40919848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1660284E-02 (-0.1811206E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0439513 magnetization
Broyden mixing:
rms(total) = 0.90638E-03 rms(broyden)= 0.90564E-03
rms(prec ) = 0.22420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0036
6.5889 3.3365 2.5755 2.0171 1.0227 1.0227 1.3011 1.1322 1.1322 0.9250
0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2837.63317861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39774800
PAW double counting = 5727.53451246 -5666.08274972
entropy T*S EENTRO = 0.02378567
eigenvalues EBANDS = -561.20376907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40289447 eV
energy without entropy = -90.42668014 energy(sigma->0) = -90.41082303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.8372990E-03 (-0.1247560E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0438990 magnetization
Broyden mixing:
rms(total) = 0.13940E-02 rms(broyden)= 0.13936E-02
rms(prec ) = 0.18782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9517
6.8089 3.3825 2.5385 2.1949 1.0252 1.0252 1.1254 1.1254 1.1547 1.1547
0.9738 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2837.63801680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39464486
PAW double counting = 5728.38190723 -5666.93073863
entropy T*S EENTRO = 0.02372971
eigenvalues EBANDS = -561.19601493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40373177 eV
energy without entropy = -90.42746148 energy(sigma->0) = -90.41164167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1820645E-03 (-0.2739088E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0438551 magnetization
Broyden mixing:
rms(total) = 0.51495E-03 rms(broyden)= 0.51435E-03
rms(prec ) = 0.78498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9321
6.9305 3.5077 2.5585 2.1842 1.3747 1.3747 1.0351 1.0351 1.1563 1.1563
1.0574 0.9312 0.8155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2837.60718316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39319632
PAW double counting = 5727.85095256 -5666.39929946
entropy T*S EENTRO = 0.02376388
eigenvalues EBANDS = -561.22610077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40391383 eV
energy without entropy = -90.42767771 energy(sigma->0) = -90.41183513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.1011350E-03 (-0.2947702E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0438307 magnetization
Broyden mixing:
rms(total) = 0.96640E-03 rms(broyden)= 0.96593E-03
rms(prec ) = 0.12487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9586
7.2664 4.0804 2.5209 2.4250 1.7984 1.0545 1.0545 1.0598 1.0598 1.1147
1.1147 0.9286 0.9710 0.9710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2837.59853880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39325104
PAW double counting = 5728.07504426 -5666.62321333
entropy T*S EENTRO = 0.02378445
eigenvalues EBANDS = -561.23509938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40401497 eV
energy without entropy = -90.42779942 energy(sigma->0) = -90.41194312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4125535E-04 (-0.5769290E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0438246 magnetization
Broyden mixing:
rms(total) = 0.50249E-03 rms(broyden)= 0.50242E-03
rms(prec ) = 0.65248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0010
7.5919 4.5755 2.7311 2.5058 2.0042 1.1348 1.1348 1.0283 1.0283 1.1294
1.1294 1.1079 1.1079 0.9260 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2837.59339791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39294885
PAW double counting = 5728.01880264 -5666.56697606
entropy T*S EENTRO = 0.02375739
eigenvalues EBANDS = -561.23994794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40405622 eV
energy without entropy = -90.42781362 energy(sigma->0) = -90.41197535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2851610E-04 (-0.9125246E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0438177 magnetization
Broyden mixing:
rms(total) = 0.14288E-03 rms(broyden)= 0.14195E-03
rms(prec ) = 0.19531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0134
7.7365 4.8397 2.7792 2.5516 2.0060 1.8525 1.1660 1.1660 1.0312 1.0312
1.1203 1.1203 0.9202 0.9202 0.9866 0.9866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2837.59382335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39307181
PAW double counting = 5727.91997340 -5666.46812085
entropy T*S EENTRO = 0.02373491
eigenvalues EBANDS = -561.23967746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40408474 eV
energy without entropy = -90.42781965 energy(sigma->0) = -90.41199638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1287977E-04 (-0.1996940E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0438251 magnetization
Broyden mixing:
rms(total) = 0.40278E-04 rms(broyden)= 0.40215E-04
rms(prec ) = 0.77352E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0068
7.8303 4.9517 3.0399 2.6255 2.1925 2.0393 1.1445 1.1445 1.0277 1.0277
1.1172 1.1172 1.0559 1.0559 0.9439 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2837.59423357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39306786
PAW double counting = 5727.67191405 -5666.22008276
entropy T*S EENTRO = 0.02373616
eigenvalues EBANDS = -561.23925616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40409762 eV
energy without entropy = -90.42783378 energy(sigma->0) = -90.41200967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.3168625E-05 (-0.6374375E-07)
number of electron 50.0000043 magnetization
augmentation part 2.0438251 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.92560560
-Hartree energ DENC = -2837.59522678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39309306
PAW double counting = 5727.61187007 -5666.16004608
entropy T*S EENTRO = 0.02373292
eigenvalues EBANDS = -561.23828078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40410079 eV
energy without entropy = -90.42783370 energy(sigma->0) = -90.41201176
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6984 2 -79.6157 3 -79.5621 4 -79.6877 5 -93.0936
6 -93.0844 7 -92.9364 8 -92.6865 9 -39.6515 10 -39.6445
11 -39.5861 12 -39.6439 13 -39.5107 14 -39.5054 15 -39.6439
16 -39.6344 17 -39.6142 18 -44.1377
E-fermi : -5.7810 XC(G=0): -2.6697 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2598 2.00000
2 -24.0067 2.00000
3 -23.6182 2.00000
4 -23.3064 2.00000
5 -14.0811 2.00000
6 -13.3035 2.00000
7 -12.5394 2.00000
8 -11.5434 2.00000
9 -10.4628 2.00000
10 -9.8668 2.00000
11 -9.4334 2.00000
12 -9.1648 2.00000
13 -8.9897 2.00000
14 -8.7607 2.00000
15 -8.2341 2.00000
16 -8.0672 2.00000
17 -7.8554 2.00000
18 -7.5750 2.00000
19 -7.2320 2.00000
20 -6.8335 2.00000
21 -6.6914 2.00000
22 -6.4193 2.00006
23 -6.3467 2.00047
24 -6.0861 2.05304
25 -5.9270 1.93980
26 -0.0934 0.00000
27 0.1802 0.00000
28 0.6083 0.00000
29 0.6436 0.00000
30 0.7189 0.00000
31 1.1188 0.00000
32 1.4665 0.00000
33 1.5403 0.00000
34 1.6527 0.00000
35 1.6728 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2602 2.00000
2 -24.0072 2.00000
3 -23.6187 2.00000
4 -23.3068 2.00000
5 -14.0814 2.00000
6 -13.3039 2.00000
7 -12.5399 2.00000
8 -11.5441 2.00000
9 -10.4617 2.00000
10 -9.8680 2.00000
11 -9.4352 2.00000
12 -9.1644 2.00000
13 -8.9892 2.00000
14 -8.7616 2.00000
15 -8.2348 2.00000
16 -8.0675 2.00000
17 -7.8562 2.00000
18 -7.5749 2.00000
19 -7.2337 2.00000
20 -6.8351 2.00000
21 -6.6920 2.00000
22 -6.4207 2.00006
23 -6.3484 2.00045
24 -6.0805 2.05552
25 -5.9337 1.96017
26 0.0344 0.00000
27 0.2691 0.00000
28 0.5168 0.00000
29 0.6186 0.00000
30 0.7389 0.00000
31 0.9678 0.00000
32 1.2454 0.00000
33 1.4661 0.00000
34 1.6774 0.00000
35 1.7578 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2603 2.00000
2 -24.0073 2.00000
3 -23.6187 2.00000
4 -23.3068 2.00000
5 -14.0811 2.00000
6 -13.3038 2.00000
7 -12.5407 2.00000
8 -11.5440 2.00000
9 -10.4603 2.00000
10 -9.8684 2.00000
11 -9.4364 2.00000
12 -9.1659 2.00000
13 -8.9887 2.00000
14 -8.7578 2.00000
15 -8.2349 2.00000
16 -8.0718 2.00000
17 -7.8570 2.00000
18 -7.5777 2.00000
19 -7.2316 2.00000
20 -6.8370 2.00000
21 -6.6902 2.00000
22 -6.4212 2.00006
23 -6.3417 2.00054
24 -6.0883 2.05200
25 -5.9248 1.93253
26 -0.0611 0.00000
27 0.2549 0.00000
28 0.5167 0.00000
29 0.6508 0.00000
30 0.9182 0.00000
31 1.0374 0.00000
32 1.1184 0.00000
33 1.5703 0.00000
34 1.6042 0.00000
35 1.6850 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2603 2.00000
2 -24.0073 2.00000
3 -23.6187 2.00000
4 -23.3067 2.00000
5 -14.0815 2.00000
6 -13.3036 2.00000
7 -12.5401 2.00000
8 -11.5440 2.00000
9 -10.4628 2.00000
10 -9.8672 2.00000
11 -9.4341 2.00000
12 -9.1662 2.00000
13 -8.9885 2.00000
14 -8.7625 2.00000
15 -8.2329 2.00000
16 -8.0684 2.00000
17 -7.8556 2.00000
18 -7.5766 2.00000
19 -7.2344 2.00000
20 -6.8334 2.00000
21 -6.6906 2.00000
22 -6.4201 2.00006
23 -6.3477 2.00046
24 -6.0874 2.05242
25 -5.9276 1.94159
26 -0.0581 0.00000
27 0.2090 0.00000
28 0.5341 0.00000
29 0.6733 0.00000
30 0.7965 0.00000
31 1.0894 0.00000
32 1.2779 0.00000
33 1.5055 0.00000
34 1.5200 0.00000
35 1.7621 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2603 2.00000
2 -24.0072 2.00000
3 -23.6186 2.00000
4 -23.3068 2.00000
5 -14.0811 2.00000
6 -13.3037 2.00000
7 -12.5407 2.00000
8 -11.5443 2.00000
9 -10.4589 2.00000
10 -9.8690 2.00000
11 -9.4378 2.00000
12 -9.1649 2.00000
13 -8.9877 2.00000
14 -8.7584 2.00000
15 -8.2351 2.00000
16 -8.0716 2.00000
17 -7.8572 2.00000
18 -7.5769 2.00000
19 -7.2325 2.00000
20 -6.8377 2.00000
21 -6.6898 2.00000
22 -6.4215 2.00006
23 -6.3431 2.00052
24 -6.0820 2.05488
25 -5.9307 1.95120
26 0.0586 0.00000
27 0.3073 0.00000
28 0.5137 0.00000
29 0.6727 0.00000
30 0.8101 0.00000
31 1.0024 0.00000
32 1.1983 0.00000
33 1.3368 0.00000
34 1.4372 0.00000
35 1.6865 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2603 2.00000
2 -24.0071 2.00000
3 -23.6187 2.00000
4 -23.3068 2.00000
5 -14.0811 2.00000
6 -13.3035 2.00000
7 -12.5409 2.00000
8 -11.5440 2.00000
9 -10.4600 2.00000
10 -9.8683 2.00000
11 -9.4367 2.00000
12 -9.1668 2.00000
13 -8.9866 2.00000
14 -8.7593 2.00000
15 -8.2330 2.00000
16 -8.0725 2.00000
17 -7.8564 2.00000
18 -7.5785 2.00000
19 -7.2333 2.00000
20 -6.8362 2.00000
21 -6.6888 2.00000
22 -6.4213 2.00006
23 -6.3421 2.00053
24 -6.0889 2.05172
25 -5.9245 1.93157
26 -0.0551 0.00000
27 0.2581 0.00000
28 0.6134 0.00000
29 0.6690 0.00000
30 0.8472 0.00000
31 1.0389 0.00000
32 1.2666 0.00000
33 1.3710 0.00000
34 1.5441 0.00000
35 1.6491 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2602 2.00000
2 -24.0072 2.00000
3 -23.6186 2.00000
4 -23.3068 2.00000
5 -14.0815 2.00000
6 -13.3036 2.00000
7 -12.5401 2.00000
8 -11.5440 2.00000
9 -10.4615 2.00000
10 -9.8678 2.00000
11 -9.4354 2.00000
12 -9.1652 2.00000
13 -8.9875 2.00000
14 -8.7629 2.00000
15 -8.2331 2.00000
16 -8.0682 2.00000
17 -7.8557 2.00000
18 -7.5757 2.00000
19 -7.2354 2.00000
20 -6.8341 2.00000
21 -6.6906 2.00000
22 -6.4207 2.00006
23 -6.3489 2.00045
24 -6.0809 2.05535
25 -5.9337 1.96003
26 0.0341 0.00000
27 0.2766 0.00000
28 0.5872 0.00000
29 0.6468 0.00000
30 0.7919 0.00000
31 1.0486 0.00000
32 1.2361 0.00000
33 1.3645 0.00000
34 1.4753 0.00000
35 1.7127 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2598 2.00000
2 -24.0068 2.00000
3 -23.6183 2.00000
4 -23.3064 2.00000
5 -14.0810 2.00000
6 -13.3033 2.00000
7 -12.5407 2.00000
8 -11.5437 2.00000
9 -10.4584 2.00000
10 -9.8687 2.00000
11 -9.4377 2.00000
12 -9.1656 2.00000
13 -8.9856 2.00000
14 -8.7592 2.00000
15 -8.2328 2.00000
16 -8.0718 2.00000
17 -7.8564 2.00000
18 -7.5771 2.00000
19 -7.2338 2.00000
20 -6.8363 2.00000
21 -6.6880 2.00000
22 -6.4212 2.00006
23 -6.3430 2.00052
24 -6.0820 2.05488
25 -5.9299 1.94888
26 0.0532 0.00000
27 0.2985 0.00000
28 0.5408 0.00000
29 0.7200 0.00000
30 0.8996 0.00000
31 1.0886 0.00000
32 1.2125 0.00000
33 1.3333 0.00000
34 1.3990 0.00000
35 1.6639 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
13.684 -16.767 -0.029 -0.014 0.005 0.037 0.018 -0.006
-16.767 20.574 0.037 0.018 -0.006 -0.047 -0.023 0.008
-0.029 0.037 -10.250 0.027 -0.050 12.661 -0.036 0.066
-0.014 0.018 0.027 -10.260 0.067 -0.036 12.675 -0.090
0.005 -0.006 -0.050 0.067 -10.335 0.066 -0.090 12.775
0.037 -0.047 12.661 -0.036 0.066 -15.558 0.049 -0.089
0.018 -0.023 -0.036 12.675 -0.090 0.049 -15.577 0.121
-0.006 0.008 0.066 -0.090 12.775 -0.089 0.121 -15.712
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.100 0.049 -0.018 0.040 0.020 -0.007
0.583 0.140 0.094 0.045 -0.016 0.018 0.009 -0.003
0.100 0.094 2.281 -0.053 0.099 0.284 -0.037 0.068
0.049 0.045 -0.053 2.309 -0.140 -0.037 0.299 -0.093
-0.018 -0.016 0.099 -0.140 2.454 0.068 -0.093 0.400
0.040 0.018 0.284 -0.037 0.068 0.040 -0.010 0.019
0.020 0.009 -0.037 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.068 -0.093 0.400 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -88.87846 899.64663 55.15535 44.13699 -149.77305 -603.37960
Hartree 671.39985 1354.04908 812.14606 21.39890 -72.61857 -452.20783
E(xc) -204.22920 -203.61536 -204.28382 0.04137 -0.23444 -0.21092
Local -1165.56085 -2813.20380 -1450.28587 -66.10078 209.61642 1052.27530
n-local 15.43888 16.59019 17.08157 -0.30078 -0.47637 0.48531
augment 7.60266 6.84093 7.34990 0.16719 0.68632 -0.20852
Kinetic 753.68167 729.25221 752.34122 0.59917 12.43432 3.20824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0123878 -2.9070796 -2.9625388 -0.0579336 -0.3653850 -0.0380150
in kB -4.8263794 -4.6576571 -4.7465125 -0.0928199 -0.5854116 -0.0609068
external PRESSURE = -4.7435163 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.394E+02 0.155E+03 0.537E+02 0.414E+02 -.167E+03 -.595E+02 -.194E+01 0.119E+02 0.572E+01 0.211E-04 0.436E-04 -.701E-04
-.134E+02 -.413E+02 0.129E+03 -.299E+01 0.379E+02 -.139E+03 0.165E+02 0.332E+01 0.105E+02 0.464E-05 0.110E-03 0.122E-04
0.476E+02 0.841E+02 -.158E+03 -.414E+02 -.921E+02 0.175E+03 -.612E+01 0.782E+01 -.167E+02 -.512E-03 0.226E-03 -.112E-03
-.131E+02 -.166E+03 -.131E+02 0.507E+02 0.174E+03 0.202E+02 -.373E+02 -.732E+01 -.700E+01 -.336E-03 0.153E-03 0.347E-03
0.976E+02 0.145E+03 0.504E+01 -.100E+03 -.148E+03 -.547E+01 0.233E+01 0.268E+01 0.612E+00 -.953E-04 -.807E-04 -.335E-04
-.155E+03 0.641E+02 0.321E+02 0.159E+03 -.649E+02 -.323E+02 -.407E+01 0.731E+00 0.192E+00 0.226E-04 -.551E-04 0.449E-04
0.977E+02 -.522E+02 -.135E+03 -.997E+02 0.540E+02 0.137E+03 0.187E+01 -.187E+01 -.172E+01 -.168E-03 0.352E-03 0.754E-04
-.512E+02 -.141E+03 0.463E+02 0.519E+02 0.145E+03 -.464E+02 -.921E+00 -.333E+01 0.133E+00 -.781E-04 0.121E-03 0.226E-04
0.379E+01 0.457E+02 -.206E+02 -.346E+01 -.485E+02 0.220E+02 -.340E+00 0.284E+01 -.146E+01 -.467E-04 -.306E-04 -.104E-04
0.439E+02 0.156E+02 0.274E+02 -.464E+02 -.156E+02 -.293E+02 0.248E+01 -.491E-01 0.192E+01 -.396E-05 0.228E-05 0.348E-04
-.294E+02 0.286E+02 0.355E+02 0.306E+02 -.303E+02 -.379E+02 -.123E+01 0.173E+01 0.238E+01 -.110E-04 0.199E-04 0.444E-04
-.447E+02 0.132E+01 -.268E+02 0.468E+02 -.797E+00 0.291E+02 -.211E+01 -.504E+00 -.226E+01 -.624E-05 0.535E-05 -.259E-04
0.493E+02 -.759E+01 -.129E+02 -.523E+02 0.773E+01 0.129E+02 0.307E+01 -.172E+00 -.101E-01 0.233E-04 0.364E-04 0.302E-04
-.662E+01 -.145E+02 -.472E+02 0.786E+01 0.152E+02 0.500E+02 -.125E+01 -.693E+00 -.287E+01 -.605E-04 0.459E-04 -.201E-04
0.239E+02 -.301E+02 0.204E+02 -.265E+02 0.315E+02 -.211E+02 0.262E+01 -.144E+01 0.776E+00 0.112E-04 -.124E-04 0.215E-04
-.293E+02 -.184E+02 0.301E+02 0.314E+02 0.189E+02 -.323E+02 -.209E+01 -.541E+00 0.223E+01 -.416E-04 -.259E-05 0.142E-04
-.237E+02 -.280E+02 -.240E+02 0.247E+02 0.291E+02 0.267E+02 -.972E+00 -.109E+01 -.275E+01 -.495E-04 -.707E-05 -.256E-04
0.665E+02 -.511E+02 0.633E+02 -.720E+02 0.544E+02 -.695E+02 0.527E+01 -.317E+01 0.593E+01 0.326E-04 -.159E-04 0.110E-03
-----------------------------------------------------------------------------------------------
0.242E+02 -.109E+02 0.440E+01 0.426E-13 -.853E-13 0.426E-13 -.242E+02 0.109E+02 -.439E+01 -.129E-02 0.912E-03 0.460E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58065 2.64449 4.92340 0.090201 0.036663 -0.076343
5.30862 4.94334 3.70378 0.056225 -0.073455 0.019938
3.06489 3.50367 7.00252 0.024884 -0.162586 -0.182281
3.20248 6.12570 6.25352 0.278488 0.002522 0.140102
3.24291 2.36865 5.82144 -0.045400 0.172071 0.185845
5.82734 3.50982 4.30835 -0.022506 -0.072963 -0.038446
2.59708 5.04172 7.34278 -0.208322 -0.069616 0.297306
5.62253 6.56250 3.62284 -0.170785 0.056457 0.031266
3.39645 1.05276 6.49208 -0.003600 -0.008844 -0.006482
2.06254 2.39595 4.91154 -0.014699 -0.004172 -0.003009
6.40437 2.70372 3.19994 -0.000821 0.013454 -0.002129
6.83223 3.75605 5.38172 -0.001382 0.018020 0.033319
1.09954 5.12828 7.33330 0.119560 -0.031465 -0.006504
3.17592 5.36565 8.67351 -0.013682 0.002957 -0.074427
4.35151 7.25386 3.25390 0.016489 -0.008932 0.016555
6.63387 6.82016 2.55775 0.049268 0.010631 -0.000110
6.10947 7.08448 4.93404 0.046028 -0.025099 -0.037144
2.58844 6.46438 5.59417 -0.199947 0.144358 -0.297457
-----------------------------------------------------------------------------------
total drift: 0.012874 -0.018518 0.006112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4041007880 eV
energy without entropy= -90.4278337035 energy(sigma->0) = -90.41201176
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.221
2 1.235 2.971 0.005 4.211
3 1.237 2.972 0.005 4.213
4 1.245 2.952 0.011 4.207
5 0.670 0.956 0.308 1.934
6 0.669 0.958 0.311 1.938
7 0.674 0.962 0.301 1.938
8 0.687 0.977 0.202 1.866
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.736
User time (sec): 159.988
System time (sec): 0.748
Elapsed time (sec): 160.856
Maximum memory used (kb): 886888.
Average memory used (kb): N/A
Minor page faults: 110292
Major page faults: 0
Voluntary context switches: 3005