iterations/neb0_image01_iter184_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 05:04:21
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 0.465 0.255 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.376 0.672- 5 1.64 7 1.65
4 0.268 0.641 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.362- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.260 0.474- 5 1.49
11 0.667 0.250 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.677 0.319- 8 1.49
16 0.639 0.707 0.276- 8 1.49
17 0.557 0.685 0.504- 8 1.50
18 0.356 0.678 0.609- 4 0.97
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)
0.464727100 0.254509110 0.477047030
0.556701380 0.476644250 0.352724780
0.325254610 0.376468530 0.672459900
0.268173970 0.640669970 0.628315100
0.327276380 0.251242730 0.566631340
0.597960870 0.336068550 0.426976260
0.256015340 0.513265500 0.732994880
0.537652280 0.639981770 0.362498110
0.326766730 0.124251470 0.644179500
0.210358820 0.259597920 0.474280100
0.666882220 0.250231810 0.327286880
0.684192350 0.366991670 0.544801370
0.109671820 0.494055140 0.751001740
0.326677560 0.540644340 0.861228550
0.400178110 0.677295670 0.318798410
0.638777060 0.707291990 0.276230290
0.557089820 0.685317690 0.504427580
0.355729530 0.677989750 0.609176080
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)
0.46472710 0.25450911 0.47704703
0.55670138 0.47664425 0.35272478
0.32525461 0.37646853 0.67245990
0.26817397 0.64066997 0.62831510
0.32727638 0.25124273 0.56663134
0.59796087 0.33606855 0.42697626
0.25601534 0.51326550 0.73299488
0.53765228 0.63998177 0.36249811
0.32676673 0.12425147 0.64417950
0.21035882 0.25959792 0.47428010
0.66688222 0.25023181 0.32728688
0.68419235 0.36699167 0.54480137
0.10967182 0.49405514 0.75100174
0.32667756 0.54064434 0.86122855
0.40017811 0.67729567 0.31879841
0.63877706 0.70729199 0.27623029
0.55708982 0.68531769 0.50442758
0.35572953 0.67798975 0.60917608
position of ions in cartesian coordinates (Angst):
4.64727100 2.54509110 4.77047030
5.56701380 4.76644250 3.52724780
3.25254610 3.76468530 6.72459900
2.68173970 6.40669970 6.28315100
3.27276380 2.51242730 5.66631340
5.97960870 3.36068550 4.26976260
2.56015340 5.13265500 7.32994880
5.37652280 6.39981770 3.62498110
3.26766730 1.24251470 6.44179500
2.10358820 2.59597920 4.74280100
6.66882220 2.50231810 3.27286880
6.84192350 3.66991670 5.44801370
1.09671820 4.94055140 7.51001740
3.26677560 5.40644340 8.61228550
4.00178110 6.77295670 3.18798410
6.38777060 7.07291990 2.76230290
5.57089820 6.85317690 5.04427580
3.55729530 6.77989750 6.09176080
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
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 : 624
total energy-change (2. order) : 0.3654127E+03 (-0.1429656E+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 = 838.18476844
-Hartree energ DENC = -2633.11898394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82902831
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00089840
eigenvalues EBANDS = -272.20780193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.41272728 eV
energy without entropy = 365.41182887 energy(sigma->0) = 365.41242781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3622604E+03 (-0.3493055E+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 = 838.18476844
-Hartree energ DENC = -2633.11898394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82902831
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00281121
eigenvalues EBANDS = -634.47011091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15233109 eV
energy without entropy = 3.14951989 energy(sigma->0) = 3.15139403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9873487E+02 (-0.9838512E+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 = 838.18476844
-Hartree energ DENC = -2633.11898394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82902831
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02236932
eigenvalues EBANDS = -733.22454249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58254236 eV
energy without entropy = -95.60491169 energy(sigma->0) = -95.58999881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4627852E+01 (-0.4616872E+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 = 838.18476844
-Hartree energ DENC = -2633.11898394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82902831
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02988943
eigenvalues EBANDS = -737.85991456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21039433 eV
energy without entropy = -100.24028376 energy(sigma->0) = -100.22035747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9311628E-01 (-0.9306710E-01)
number of electron 49.9999935 magnetization
augmentation part 2.6726229 magnetization
Broyden mixing:
rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01
rms(prec ) = 0.27291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2633.11898394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82902831
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02944683
eigenvalues EBANDS = -737.95258824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30351062 eV
energy without entropy = -100.33295745 energy(sigma->0) = -100.31332623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8623958E+01 (-0.3103720E+01)
number of electron 49.9999944 magnetization
augmentation part 2.1086432 magnetization
Broyden mixing:
rms(total) = 0.11640E+01 rms(broyden)= 0.11636E+01
rms(prec ) = 0.12960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2736.01666484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59710389
PAW double counting = 3101.12865142 -3039.53965191
entropy T*S EENTRO = 0.02428851
eigenvalues EBANDS = -631.69319908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67955238 eV
energy without entropy = -91.70384089 energy(sigma->0) = -91.68764855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7971027E+00 (-0.1832240E+00)
number of electron 49.9999946 magnetization
augmentation part 2.0220286 magnetization
Broyden mixing:
rms(total) = 0.48375E+00 rms(broyden)= 0.48368E+00
rms(prec ) = 0.58867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1424 1.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2761.99952654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67763023
PAW double counting = 4714.95679458 -4653.47576727
entropy T*S EENTRO = 0.02234886
eigenvalues EBANDS = -606.88384917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88244968 eV
energy without entropy = -90.90479854 energy(sigma->0) = -90.88989930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3743098E+00 (-0.5499800E-01)
number of electron 49.9999945 magnetization
augmentation part 2.0450415 magnetization
Broyden mixing:
rms(total) = 0.16723E+00 rms(broyden)= 0.16721E+00
rms(prec ) = 0.22638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2017 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2776.81160677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91337129
PAW double counting = 5428.36190969 -5366.88147197
entropy T*S EENTRO = 0.01990986
eigenvalues EBANDS = -592.93017163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50813989 eV
energy without entropy = -90.52804975 energy(sigma->0) = -90.51477651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8242510E-01 (-0.1325510E-01)
number of electron 49.9999945 magnetization
augmentation part 2.0483349 magnetization
Broyden mixing:
rms(total) = 0.42258E-01 rms(broyden)= 0.42236E-01
rms(prec ) = 0.83194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
2.3886 1.1087 1.1087 1.5190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2792.57548154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93659649
PAW double counting = 5732.78807156 -5671.36307109
entropy T*S EENTRO = 0.01874129
eigenvalues EBANDS = -578.05049114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42571479 eV
energy without entropy = -90.44445608 energy(sigma->0) = -90.43196189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4595944E-02 (-0.4697162E-02)
number of electron 49.9999946 magnetization
augmentation part 2.0373311 magnetization
Broyden mixing:
rms(total) = 0.32202E-01 rms(broyden)= 0.32187E-01
rms(prec ) = 0.53786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
2.2767 2.2767 0.9304 1.1332 1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2801.19641155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30660775
PAW double counting = 5769.32027051 -5707.91050182
entropy T*S EENTRO = 0.01798594
eigenvalues EBANDS = -569.77898931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42111884 eV
energy without entropy = -90.43910478 energy(sigma->0) = -90.42711416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4187577E-02 (-0.8203804E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0411743 magnetization
Broyden mixing:
rms(total) = 0.11769E-01 rms(broyden)= 0.11767E-01
rms(prec ) = 0.30336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
2.6594 1.9608 1.0019 1.2492 1.2162 1.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2801.79696059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23288067
PAW double counting = 5710.68767334 -5649.24184331
entropy T*S EENTRO = 0.01771573
eigenvalues EBANDS = -569.14469190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42530642 eV
energy without entropy = -90.44302216 energy(sigma->0) = -90.43121167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3243215E-02 (-0.6237498E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0444652 magnetization
Broyden mixing:
rms(total) = 0.13000E-01 rms(broyden)= 0.12992E-01
rms(prec ) = 0.22890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
2.6076 2.6076 0.9518 1.1285 1.1285 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2804.35827102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31759450
PAW double counting = 5715.46246370 -5654.00778727
entropy T*S EENTRO = 0.01733195
eigenvalues EBANDS = -566.67980114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42854964 eV
energy without entropy = -90.44588159 energy(sigma->0) = -90.43432695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2472556E-02 (-0.1605595E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0424531 magnetization
Broyden mixing:
rms(total) = 0.75338E-02 rms(broyden)= 0.75321E-02
rms(prec ) = 0.14492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6358
3.2407 2.5681 1.9535 0.9318 1.0899 1.0899 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2805.32011532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31511965
PAW double counting = 5700.73999543 -5639.28389067
entropy T*S EENTRO = 0.01722002
eigenvalues EBANDS = -565.71927094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43102219 eV
energy without entropy = -90.44824221 energy(sigma->0) = -90.43676220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3254535E-02 (-0.1503842E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0411074 magnetization
Broyden mixing:
rms(total) = 0.70714E-02 rms(broyden)= 0.70682E-02
rms(prec ) = 0.10243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
4.3457 2.4232 2.4232 1.1535 1.1535 1.0493 0.8798 0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2806.75701722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35013946
PAW double counting = 5709.50968397 -5648.05334064
entropy T*S EENTRO = 0.01701040
eigenvalues EBANDS = -564.32067234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43427673 eV
energy without entropy = -90.45128713 energy(sigma->0) = -90.43994686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1487266E-02 (-0.2811834E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0403530 magnetization
Broyden mixing:
rms(total) = 0.55029E-02 rms(broyden)= 0.55021E-02
rms(prec ) = 0.77993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
4.7929 2.4971 2.4971 1.0640 1.0640 1.1203 1.1203 1.1014 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2807.22494906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36294475
PAW double counting = 5712.05276894 -5650.59830251
entropy T*S EENTRO = 0.01691792
eigenvalues EBANDS = -563.86506367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43576399 eV
energy without entropy = -90.45268191 energy(sigma->0) = -90.44140330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1389036E-02 (-0.1176445E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0426601 magnetization
Broyden mixing:
rms(total) = 0.41342E-02 rms(broyden)= 0.41281E-02
rms(prec ) = 0.57190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8257
5.8169 2.7939 2.6193 1.7432 1.0295 1.0295 1.1082 1.1082 0.9868 0.9868
0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2807.11393945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34674667
PAW double counting = 5705.75155819 -5644.29271480
entropy T*S EENTRO = 0.01693899
eigenvalues EBANDS = -563.96566227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43715303 eV
energy without entropy = -90.45409202 energy(sigma->0) = -90.44279936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7946791E-03 (-0.1527290E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0425349 magnetization
Broyden mixing:
rms(total) = 0.35352E-02 rms(broyden)= 0.35350E-02
rms(prec ) = 0.44066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8400
6.3205 2.9907 2.2939 2.2939 1.0133 1.0133 1.1206 1.1206 1.0246 1.0246
0.9804 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2807.18854050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34601418
PAW double counting = 5706.78617720 -5645.32849994
entropy T*S EENTRO = 0.01694989
eigenvalues EBANDS = -563.88996817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43794771 eV
energy without entropy = -90.45489760 energy(sigma->0) = -90.44359767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2950864E-03 (-0.6744077E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0425069 magnetization
Broyden mixing:
rms(total) = 0.22317E-02 rms(broyden)= 0.22313E-02
rms(prec ) = 0.28407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
6.9828 3.5318 2.5185 2.2554 1.7735 1.0664 1.0664 1.1314 1.1314 1.0196
1.0196 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2807.13279778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34113315
PAW double counting = 5706.91123843 -5645.45268922
entropy T*S EENTRO = 0.01691984
eigenvalues EBANDS = -563.94196685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43824279 eV
energy without entropy = -90.45516263 energy(sigma->0) = -90.44388274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2144593E-03 (-0.1225555E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0416291 magnetization
Broyden mixing:
rms(total) = 0.94377E-03 rms(broyden)= 0.94116E-03
rms(prec ) = 0.11797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
7.1985 3.9925 2.6266 2.1360 1.7624 1.0472 1.0472 1.0912 1.0912 1.1078
1.1078 0.9680 0.8600 0.7528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2807.20951198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34647452
PAW double counting = 5711.57289989 -5650.11561992
entropy T*S EENTRO = 0.01689421
eigenvalues EBANDS = -563.86951360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43845725 eV
energy without entropy = -90.45535146 energy(sigma->0) = -90.44408865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2878749E-04 (-0.1550733E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0416605 magnetization
Broyden mixing:
rms(total) = 0.10611E-02 rms(broyden)= 0.10609E-02
rms(prec ) = 0.12834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8801
7.2981 3.9574 2.6345 1.9720 1.9720 1.0956 1.0956 1.1800 1.1800 1.1793
1.1793 0.9759 0.8458 0.8178 0.8178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2807.19896620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34586060
PAW double counting = 5710.97073644 -5649.51337355
entropy T*S EENTRO = 0.01690655
eigenvalues EBANDS = -563.87956951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43848604 eV
energy without entropy = -90.45539259 energy(sigma->0) = -90.44412156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3573573E-04 (-0.8516550E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0417320 magnetization
Broyden mixing:
rms(total) = 0.83069E-03 rms(broyden)= 0.83059E-03
rms(prec ) = 0.10510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9106
7.5295 4.2132 2.6235 2.6235 2.0878 1.0861 1.0861 1.1430 1.1430 1.1932
1.1932 1.1675 0.8914 0.8914 0.9132 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2807.19583542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34596858
PAW double counting = 5709.77563578 -5648.31841175
entropy T*S EENTRO = 0.01692363
eigenvalues EBANDS = -563.88272224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43852178 eV
energy without entropy = -90.45544541 energy(sigma->0) = -90.44416299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1848811E-04 (-0.6176779E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0417437 magnetization
Broyden mixing:
rms(total) = 0.40077E-03 rms(broyden)= 0.40064E-03
rms(prec ) = 0.50620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9184
7.6583 4.5949 2.7963 2.6795 2.0777 1.5846 1.2113 1.2113 1.0866 1.0866
1.1214 1.1214 0.9530 0.9530 0.8731 0.8731 0.7308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2807.18098143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34524889
PAW double counting = 5709.08886794 -5647.63147142
entropy T*S EENTRO = 0.01691671
eigenvalues EBANDS = -563.89704059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43854026 eV
energy without entropy = -90.45545697 energy(sigma->0) = -90.44417917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3881590E-05 (-0.1057540E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0417437 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.18476844
-Hartree energ DENC = -2807.16992521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34456164
PAW double counting = 5708.98746746 -5647.52980882
entropy T*S EENTRO = 0.01690627
eigenvalues EBANDS = -563.90766512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43854415 eV
energy without entropy = -90.45545042 energy(sigma->0) = -90.44417957
--------------------------------------------------------------------------------------------------------
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 -79.6875 2 -79.7468 3 -79.6619 4 -79.5891 5 -93.1149
6 -93.1369 7 -92.9707 8 -92.9204 9 -39.6330 10 -39.6360
11 -39.6697 12 -39.6509 13 -39.6203 14 -39.5668 15 -39.8266
16 -39.8483 17 -39.9639 18 -43.8833
E-fermi : -5.8092 XC(G=0): -2.6593 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1950 2.00000
2 -24.0050 2.00000
3 -23.6770 2.00000
4 -23.3417 2.00000
5 -14.1172 2.00000
6 -13.4148 2.00000
7 -12.6510 2.00000
8 -11.6128 2.00000
9 -10.6125 2.00000
10 -9.7244 2.00000
11 -9.4622 2.00000
12 -9.2494 2.00000
13 -9.0413 2.00000
14 -8.5984 2.00000
15 -8.4584 2.00000
16 -8.2181 2.00000
17 -7.9369 2.00000
18 -7.7625 2.00000
19 -7.1388 2.00000
20 -6.8990 2.00000
21 -6.7537 2.00000
22 -6.5696 2.00000
23 -6.3209 2.00178
24 -6.2113 2.01547
25 -5.9703 1.98292
26 -0.0267 0.00000
27 0.0409 0.00000
28 0.5287 0.00000
29 0.6530 0.00000
30 0.7124 0.00000
31 1.0813 0.00000
32 1.3583 0.00000
33 1.4856 0.00000
34 1.6298 0.00000
35 1.6428 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1955 2.00000
2 -24.0055 2.00000
3 -23.6774 2.00000
4 -23.3422 2.00000
5 -14.1174 2.00000
6 -13.4151 2.00000
7 -12.6515 2.00000
8 -11.6131 2.00000
9 -10.6121 2.00000
10 -9.7241 2.00000
11 -9.4647 2.00000
12 -9.2498 2.00000
13 -9.0411 2.00000
14 -8.5988 2.00000
15 -8.4584 2.00000
16 -8.2177 2.00000
17 -7.9380 2.00000
18 -7.7632 2.00000
19 -7.1410 2.00000
20 -6.9009 2.00000
21 -6.7543 2.00000
22 -6.5706 2.00000
23 -6.3232 2.00168
24 -6.2058 2.01689
25 -5.9756 1.99555
26 -0.0005 0.00000
27 0.1458 0.00000
28 0.5795 0.00000
29 0.6658 0.00000
30 0.7613 0.00000
31 0.9150 0.00000
32 1.2334 0.00000
33 1.4190 0.00000
34 1.6073 0.00000
35 1.6859 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1955 2.00000
2 -24.0055 2.00000
3 -23.6774 2.00000
4 -23.3422 2.00000
5 -14.1171 2.00000
6 -13.4150 2.00000
7 -12.6524 2.00000
8 -11.6134 2.00000
9 -10.6105 2.00000
10 -9.7252 2.00000
11 -9.4628 2.00000
12 -9.2502 2.00000
13 -9.0411 2.00000
14 -8.5973 2.00000
15 -8.4619 2.00000
16 -8.2200 2.00000
17 -7.9410 2.00000
18 -7.7627 2.00000
19 -7.1379 2.00000
20 -6.9010 2.00000
21 -6.7583 2.00000
22 -6.5690 2.00000
23 -6.3173 2.00193
24 -6.2116 2.01539
25 -5.9655 1.97021
26 -0.0085 0.00000
27 0.0740 0.00000
28 0.4921 0.00000
29 0.6542 0.00000
30 0.9489 0.00000
31 0.9684 0.00000
32 1.0658 0.00000
33 1.3975 0.00000
34 1.5564 0.00000
35 1.6994 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1955 2.00000
2 -24.0056 2.00000
3 -23.6775 2.00000
4 -23.3421 2.00000
5 -14.1175 2.00000
6 -13.4148 2.00000
7 -12.6515 2.00000
8 -11.6135 2.00000
9 -10.6124 2.00000
10 -9.7250 2.00000
11 -9.4634 2.00000
12 -9.2513 2.00000
13 -9.0396 2.00000
14 -8.5971 2.00000
15 -8.4590 2.00000
16 -8.2198 2.00000
17 -7.9382 2.00000
18 -7.7630 2.00000
19 -7.1401 2.00000
20 -6.8976 2.00000
21 -6.7549 2.00000
22 -6.5696 2.00000
23 -6.3228 2.00170
24 -6.2135 2.01492
25 -5.9709 1.98443
26 -0.0055 0.00000
27 0.1643 0.00000
28 0.4639 0.00000
29 0.6717 0.00000
30 0.7703 0.00000
31 1.0056 0.00000
32 1.1608 0.00000
33 1.3974 0.00000
34 1.5727 0.00000
35 1.6661 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1955 2.00000
2 -24.0055 2.00000
3 -23.6775 2.00000
4 -23.3421 2.00000
5 -14.1171 2.00000
6 -13.4149 2.00000
7 -12.6525 2.00000
8 -11.6132 2.00000
9 -10.6099 2.00000
10 -9.7245 2.00000
11 -9.4650 2.00000
12 -9.2502 2.00000
13 -9.0404 2.00000
14 -8.5972 2.00000
15 -8.4616 2.00000
16 -8.2192 2.00000
17 -7.9414 2.00000
18 -7.7626 2.00000
19 -7.1398 2.00000
20 -6.9017 2.00000
21 -6.7579 2.00000
22 -6.5692 2.00000
23 -6.3190 2.00186
24 -6.2055 2.01698
25 -5.9698 1.98161
26 0.0201 0.00000
27 0.1368 0.00000
28 0.5841 0.00000
29 0.7080 0.00000
30 0.8422 0.00000
31 1.0156 0.00000
32 1.1965 0.00000
33 1.2560 0.00000
34 1.4606 0.00000
35 1.5268 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1955 2.00000
2 -24.0054 2.00000
3 -23.6774 2.00000
4 -23.3422 2.00000
5 -14.1172 2.00000
6 -13.4146 2.00000
7 -12.6527 2.00000
8 -11.6135 2.00000
9 -10.6101 2.00000
10 -9.7254 2.00000
11 -9.4635 2.00000
12 -9.2519 2.00000
13 -9.0389 2.00000
14 -8.5955 2.00000
15 -8.4621 2.00000
16 -8.2212 2.00000
17 -7.9416 2.00000
18 -7.7626 2.00000
19 -7.1386 2.00000
20 -6.8985 2.00000
21 -6.7585 2.00000
22 -6.5681 2.00000
23 -6.3187 2.00187
24 -6.2130 2.01503
25 -5.9651 1.96909
26 0.0263 0.00000
27 0.1462 0.00000
28 0.5173 0.00000
29 0.6784 0.00000
30 0.8173 0.00000
31 1.0044 0.00000
32 1.1065 0.00000
33 1.2721 0.00000
34 1.4464 0.00000
35 1.7533 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1953 2.00000
2 -24.0055 2.00000
3 -23.6774 2.00000
4 -23.3423 2.00000
5 -14.1175 2.00000
6 -13.4148 2.00000
7 -12.6517 2.00000
8 -11.6132 2.00000
9 -10.6117 2.00000
10 -9.7242 2.00000
11 -9.4653 2.00000
12 -9.2514 2.00000
13 -9.0389 2.00000
14 -8.5969 2.00000
15 -8.4587 2.00000
16 -8.2189 2.00000
17 -7.9386 2.00000
18 -7.7633 2.00000
19 -7.1419 2.00000
20 -6.8985 2.00000
21 -6.7545 2.00000
22 -6.5698 2.00000
23 -6.3245 2.00164
24 -6.2072 2.01653
25 -5.9752 1.99453
26 0.0106 0.00000
27 0.2449 0.00000
28 0.6135 0.00000
29 0.6590 0.00000
30 0.8056 0.00000
31 0.9788 0.00000
32 1.1811 0.00000
33 1.2590 0.00000
34 1.3906 0.00000
35 1.5555 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1952 2.00000
2 -24.0051 2.00000
3 -23.6770 2.00000
4 -23.3418 2.00000
5 -14.1170 2.00000
6 -13.4145 2.00000
7 -12.6524 2.00000
8 -11.6128 2.00000
9 -10.6092 2.00000
10 -9.7244 2.00000
11 -9.4653 2.00000
12 -9.2514 2.00000
13 -9.0379 2.00000
14 -8.5949 2.00000
15 -8.4614 2.00000
16 -8.2200 2.00000
17 -7.9417 2.00000
18 -7.7622 2.00000
19 -7.1398 2.00000
20 -6.8987 2.00000
21 -6.7578 2.00000
22 -6.5679 2.00000
23 -6.3197 2.00183
24 -6.2063 2.01676
25 -5.9690 1.97941
26 0.0509 0.00000
27 0.2051 0.00000
28 0.5780 0.00000
29 0.6562 0.00000
30 0.9450 0.00000
31 1.0733 0.00000
32 1.1355 0.00000
33 1.2809 0.00000
34 1.4164 0.00000
35 1.5311 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
13.680 -16.762 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.762 20.568 0.048 0.024 -0.003 -0.061 -0.031 0.003
-0.038 0.048 -10.244 0.015 -0.038 12.654 -0.020 0.051
-0.019 0.024 0.015 -10.254 0.065 -0.020 12.667 -0.087
0.002 -0.003 -0.038 0.065 -10.345 0.051 -0.087 12.788
0.048 -0.061 12.654 -0.020 0.051 -15.549 0.027 -0.069
0.024 -0.031 -0.020 12.667 -0.087 0.027 -15.566 0.116
-0.003 0.003 0.051 -0.087 12.788 -0.069 0.116 -15.730
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.131 0.065 -0.007 0.053 0.026 -0.003
0.577 0.140 0.122 0.062 -0.006 0.024 0.012 -0.001
0.131 0.122 2.264 -0.029 0.077 0.276 -0.020 0.053
0.065 0.062 -0.029 2.298 -0.130 -0.020 0.292 -0.089
-0.007 -0.006 0.077 -0.130 2.467 0.053 -0.089 0.414
0.053 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.292 -0.089 -0.006 0.043 -0.025
-0.003 -0.001 0.053 -0.089 0.414 0.015 -0.025 0.078
------------------------ 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 -2.23710 874.76845 -34.34859 -51.86127 -62.69023 -602.69223
Hartree 722.90736 1327.34868 756.93608 -51.70993 -31.53547 -425.52282
E(xc) -204.05227 -203.53847 -204.35244 0.04962 -0.06598 -0.38239
Local -1293.92851 -2760.66529 -1316.47779 109.67629 89.79178 1011.57958
n-local 16.95145 16.25756 16.02775 0.36957 -0.66028 -0.23798
augment 6.83430 6.79079 8.14492 -0.46806 0.32098 0.70195
Kinetic 742.72566 728.31371 763.26547 -5.96750 4.84414 16.46180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2660638 -3.1915022 -3.2715422 0.0887157 0.0049303 -0.0920837
in kB -5.2328133 -5.1133525 -5.2415907 0.1421384 0.0078992 -0.1475344
external PRESSURE = -5.1959188 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
-----------------------------------------------------------------------------------------------
-.279E+02 0.168E+03 0.564E+02 0.287E+02 -.184E+03 -.642E+02 -.838E+00 0.155E+02 0.784E+01 -.142E-03 0.901E-04 0.604E-03
-.550E+02 -.366E+02 0.141E+03 0.508E+02 0.315E+02 -.158E+03 0.418E+01 0.514E+01 0.169E+02 0.493E-03 0.396E-03 0.507E-03
0.127E+02 0.542E+02 -.129E+03 0.255E+00 -.559E+02 0.139E+03 -.130E+02 0.170E+01 -.957E+01 0.513E-04 -.236E-03 0.114E-03
0.104E+03 -.164E+03 0.209E+02 -.138E+03 0.174E+03 -.336E+02 0.343E+02 -.961E+01 0.127E+02 -.714E-03 0.605E-03 0.166E-03
0.110E+03 0.134E+03 0.951E+00 -.112E+03 -.136E+03 -.112E+01 0.276E+01 0.228E+01 0.151E+00 -.402E-03 -.465E-04 0.595E-03
-.157E+03 0.656E+02 0.154E+02 0.161E+03 -.667E+02 -.147E+02 -.361E+01 0.102E+01 -.680E+00 0.859E-03 -.134E-02 0.887E-03
0.831E+02 -.278E+02 -.144E+03 -.845E+02 0.292E+02 0.146E+03 0.148E+01 -.137E+01 -.266E+01 -.664E-04 0.595E-03 -.313E-03
-.190E+02 -.144E+03 0.398E+02 0.186E+02 0.147E+03 -.398E+02 0.484E+00 -.322E+01 0.466E-01 -.179E-03 0.202E-02 0.108E-03
0.903E+01 0.439E+02 -.236E+02 -.903E+01 -.466E+02 0.252E+02 0.109E-01 0.271E+01 -.166E+01 -.536E-04 -.779E-04 0.768E-04
0.440E+02 0.132E+02 0.277E+02 -.464E+02 -.130E+02 -.296E+02 0.246E+01 -.169E+00 0.195E+01 -.554E-04 -.206E-04 0.823E-04
-.323E+02 0.300E+02 0.311E+02 0.338E+02 -.318E+02 -.332E+02 -.148E+01 0.186E+01 0.216E+01 0.847E-04 -.121E-03 -.396E-04
-.416E+02 -.269E+00 -.309E+02 0.434E+02 0.902E+00 0.334E+02 -.181E+01 -.636E+00 -.248E+01 0.694E-04 -.170E-04 0.118E-03
0.480E+02 0.190E+01 -.188E+02 -.512E+02 -.230E+01 0.192E+02 0.314E+01 0.391E+00 -.388E+00 -.337E-04 0.449E-04 0.185E-04
-.107E+02 -.118E+02 -.461E+02 0.122E+02 0.124E+02 0.488E+02 -.149E+01 -.572E+00 -.272E+01 -.405E-05 0.644E-04 0.321E-04
0.293E+02 -.235E+02 0.231E+02 -.322E+02 0.243E+02 -.240E+02 0.291E+01 -.782E+00 0.923E+00 -.382E-05 0.102E-03 -.168E-05
-.271E+02 -.270E+02 0.251E+02 0.293E+02 0.284E+02 -.269E+02 -.213E+01 -.142E+01 0.182E+01 -.262E-05 0.104E-03 -.419E-04
-.180E+02 -.284E+02 -.249E+02 0.185E+02 0.294E+02 0.277E+02 -.473E+00 -.914E+00 -.279E+01 -.234E-04 0.960E-04 0.580E-04
-.705E+02 -.561E+02 0.123E+02 0.779E+02 0.594E+02 -.141E+02 -.735E+01 -.336E+01 0.179E+01 -.554E-03 -.134E-03 0.158E-03
-----------------------------------------------------------------------------------------------
-.195E+02 -.854E+01 -.233E+02 0.853E-13 0.497E-13 -.604E-13 0.195E+02 0.853E+01 0.233E+02 -.678E-03 0.212E-02 0.313E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64727 2.54509 4.77047 0.011211 0.005896 -0.010946
5.56701 4.76644 3.52725 -0.005306 0.041835 -0.005176
3.25255 3.76469 6.72460 -0.042591 0.028671 0.041130
2.68174 6.40670 6.28315 -0.057734 -0.049486 0.027886
3.27276 2.51243 5.66631 -0.012583 -0.029204 -0.015063
5.97961 3.36069 4.26976 -0.017350 -0.016371 0.007661
2.56015 5.13266 7.32995 0.025978 0.017130 -0.057806
5.37652 6.39982 3.62498 0.012920 -0.043843 0.001979
3.26767 1.24251 6.44179 0.001782 0.012485 -0.018984
2.10359 2.59598 4.74280 0.026233 0.009285 0.027310
6.66882 2.50232 3.27287 -0.003380 0.019511 0.016389
6.84192 3.66992 5.44801 -0.011894 -0.003037 -0.019361
1.09672 4.94055 7.51002 0.030496 -0.010489 -0.009079
3.26678 5.40644 8.61229 -0.008716 0.007204 -0.009134
4.00178 6.77296 3.18798 0.010830 -0.019219 -0.009437
6.38777 7.07292 2.76230 0.003622 0.004808 0.012972
5.57090 6.85318 5.04428 -0.022948 0.005060 -0.008158
3.55730 6.77990 6.09176 0.059430 0.019762 0.027816
-----------------------------------------------------------------------------------
total drift: 0.001320 -0.008079 0.015805
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4385441461 eV
energy without entropy= -90.4554504175 energy(sigma->0) = -90.44417957
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.217
2 1.233 2.974 0.005 4.213
3 1.235 2.976 0.005 4.215
4 1.245 2.945 0.010 4.201
5 0.670 0.956 0.308 1.935
6 0.670 0.956 0.308 1.934
7 0.674 0.959 0.299 1.931
8 0.687 0.977 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.855
User time (sec): 161.959
System time (sec): 0.896
Elapsed time (sec): 163.001
Maximum memory used (kb): 887184.
Average memory used (kb): N/A
Minor page faults: 179573
Major page faults: 0
Voluntary context switches: 3166