iterations/neb0_image01_iter17_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 2024.09.29 21:15:16
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 0.468 0.243 0.472- 5 1.64 6 1.65
2 0.558 0.475 0.367- 6 1.64 8 1.66
3 0.332 0.378 0.658- 5 1.63 7 1.65
4 0.271 0.645 0.627- 18 0.97 7 1.66
5 0.328 0.250 0.557- 9 1.49 10 1.49 3 1.63 1 1.64
6 0.602 0.331 0.431- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.267 0.514 0.727- 13 1.49 14 1.50 3 1.65 4 1.66
8 0.528 0.638 0.371- 16 1.48 17 1.49 15 1.51 2 1.66
9 0.317 0.126 0.639- 5 1.49
10 0.214 0.263 0.462- 5 1.49
11 0.675 0.249 0.330- 6 1.49
12 0.685 0.350 0.554- 6 1.50
13 0.122 0.489 0.747- 7 1.49
14 0.342 0.532 0.856- 7 1.50
15 0.388 0.683 0.338- 8 1.51
16 0.613 0.704 0.271- 8 1.48
17 0.559 0.689 0.508- 8 1.49
18 0.342 0.712 0.616- 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)
0.467717420 0.242867160 0.471529830
0.558198220 0.475329800 0.366507580
0.332282380 0.378369690 0.658404600
0.271420200 0.645456820 0.626996910
0.327791250 0.250463220 0.557231750
0.601579100 0.330902500 0.431165520
0.267098700 0.513798500 0.727368720
0.527559550 0.638177870 0.371492810
0.317011760 0.125824830 0.638595010
0.213606810 0.263379070 0.461629780
0.674823920 0.249113150 0.329913800
0.685060750 0.349972900 0.554259080
0.121865020 0.489114400 0.747087340
0.341889590 0.532371370 0.855765220
0.387666130 0.682640070 0.338098760
0.613267670 0.704441720 0.271193510
0.559320350 0.688747550 0.508121320
0.341927310 0.711547340 0.615696430
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)
0.46771742 0.24286716 0.47152983
0.55819822 0.47532980 0.36650758
0.33228238 0.37836969 0.65840460
0.27142020 0.64545682 0.62699691
0.32779125 0.25046322 0.55723175
0.60157910 0.33090250 0.43116552
0.26709870 0.51379850 0.72736872
0.52755955 0.63817787 0.37149281
0.31701176 0.12582483 0.63859501
0.21360681 0.26337907 0.46162978
0.67482392 0.24911315 0.32991380
0.68506075 0.34997290 0.55425908
0.12186502 0.48911440 0.74708734
0.34188959 0.53237137 0.85576522
0.38766613 0.68264007 0.33809876
0.61326767 0.70444172 0.27119351
0.55932035 0.68874755 0.50812132
0.34192731 0.71154734 0.61569643
position of ions in cartesian coordinates (Angst):
4.67717420 2.42867160 4.71529830
5.58198220 4.75329800 3.66507580
3.32282380 3.78369690 6.58404600
2.71420200 6.45456820 6.26996910
3.27791250 2.50463220 5.57231750
6.01579100 3.30902500 4.31165520
2.67098700 5.13798500 7.27368720
5.27559550 6.38177870 3.71492810
3.17011760 1.25824830 6.38595010
2.13606810 2.63379070 4.61629780
6.74823920 2.49113150 3.29913800
6.85060750 3.49972900 5.54259080
1.21865020 4.89114400 7.47087340
3.41889590 5.32371370 8.55765220
3.87666130 6.82640070 3.38098760
6.13267670 7.04441720 2.71193510
5.59320350 6.88747550 5.08121320
3.41927310 7.11547340 6.15696430
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1345
Maximum index for augmentation-charges 4055 (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) : 0.3649312E+03 (-0.1428902E+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 = 854.70140684
-Hartree energ DENC = -2651.09512000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75090613
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00217014
eigenvalues EBANDS = -271.15294085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.93124024 eV
energy without entropy = 364.92907010 energy(sigma->0) = 364.93051686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3624250E+03 (-0.3504506E+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 = 854.70140684
-Hartree energ DENC = -2651.09512000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75090613
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00209868
eigenvalues EBANDS = -633.57791436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.50619528 eV
energy without entropy = 2.50409659 energy(sigma->0) = 2.50549572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9827143E+02 (-0.9794522E+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 = 854.70140684
-Hartree energ DENC = -2651.09512000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75090613
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02153664
eigenvalues EBANDS = -731.86877823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.76523064 eV
energy without entropy = -95.78676728 energy(sigma->0) = -95.77240952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4325074E+01 (-0.4315174E+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 = 854.70140684
-Hartree energ DENC = -2651.09512000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75090613
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02925629
eigenvalues EBANDS = -736.20157166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09030442 eV
energy without entropy = -100.11956071 energy(sigma->0) = -100.10005652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8572286E-01 (-0.8567686E-01)
number of electron 50.0000004 magnetization
augmentation part 2.6784379 magnetization
Broyden mixing:
rms(total) = 0.22112E+01 rms(broyden)= 0.22101E+01
rms(prec ) = 0.27230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2651.09512000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75090613
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02877030
eigenvalues EBANDS = -736.28680854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17602728 eV
energy without entropy = -100.20479758 energy(sigma->0) = -100.18561738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8612266E+01 (-0.3125964E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1135124 magnetization
Broyden mixing:
rms(total) = 0.11591E+01 rms(broyden)= 0.11587E+01
rms(prec ) = 0.12919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2753.85889131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50409685
PAW double counting = 3087.04395537 -3025.45735062
entropy T*S EENTRO = 0.01836606
eigenvalues EBANDS = -630.15049609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56376170 eV
energy without entropy = -91.58212776 energy(sigma->0) = -91.56988372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7987956E+00 (-0.1813180E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0271151 magnetization
Broyden mixing:
rms(total) = 0.48223E+00 rms(broyden)= 0.48217E+00
rms(prec ) = 0.58886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
1.1410 1.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2779.29966738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.54795305
PAW double counting = 4672.67462387 -4611.19790262
entropy T*S EENTRO = 0.01699627
eigenvalues EBANDS = -605.84352728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76496606 eV
energy without entropy = -90.78196234 energy(sigma->0) = -90.77063149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3791380E+00 (-0.5611186E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0498299 magnetization
Broyden mixing:
rms(total) = 0.16866E+00 rms(broyden)= 0.16864E+00
rms(prec ) = 0.22922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.2002 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2794.08506460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77808783
PAW double counting = 5366.90551716 -5305.43048852
entropy T*S EENTRO = 0.01632223
eigenvalues EBANDS = -591.90676018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38582804 eV
energy without entropy = -90.40215027 energy(sigma->0) = -90.39126878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8542048E-01 (-0.1381333E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0529099 magnetization
Broyden mixing:
rms(total) = 0.43155E-01 rms(broyden)= 0.43132E-01
rms(prec ) = 0.85057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
2.3653 1.1050 1.1050 1.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2810.10603384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81304399
PAW double counting = 5666.27398726 -5604.85531897
entropy T*S EENTRO = 0.01602825
eigenvalues EBANDS = -576.77867229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30040756 eV
energy without entropy = -90.31643581 energy(sigma->0) = -90.30575031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5687739E-02 (-0.4302834E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0426256 magnetization
Broyden mixing:
rms(total) = 0.30931E-01 rms(broyden)= 0.30918E-01
rms(prec ) = 0.53347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
2.2599 2.2599 0.8978 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2818.55928044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17128559
PAW double counting = 5700.12638718 -5638.72170347
entropy T*S EENTRO = 0.01587130
eigenvalues EBANDS = -568.66383801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29471982 eV
energy without entropy = -90.31059112 energy(sigma->0) = -90.30001025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3776361E-02 (-0.6251542E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0441698 magnetization
Broyden mixing:
rms(total) = 0.15207E-01 rms(broyden)= 0.15206E-01
rms(prec ) = 0.33424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5290
2.6394 1.9651 1.0699 1.0699 1.2150 1.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2819.82770158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14045752
PAW double counting = 5652.57493687 -5591.14088188
entropy T*S EENTRO = 0.01572468
eigenvalues EBANDS = -567.39758984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29849618 eV
energy without entropy = -90.31422086 energy(sigma->0) = -90.30373774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3427120E-02 (-0.6792348E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0486947 magnetization
Broyden mixing:
rms(total) = 0.12373E-01 rms(broyden)= 0.12362E-01
rms(prec ) = 0.22910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
2.6180 2.6180 0.9510 1.1275 1.1275 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2822.04897891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20120650
PAW double counting = 5647.43654224 -5585.98847661
entropy T*S EENTRO = 0.01556528
eigenvalues EBANDS = -565.25433984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30192330 eV
energy without entropy = -90.31748858 energy(sigma->0) = -90.30711173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2735416E-02 (-0.1244596E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0479398 magnetization
Broyden mixing:
rms(total) = 0.74902E-02 rms(broyden)= 0.74895E-02
rms(prec ) = 0.14670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
3.3685 2.4078 2.1230 0.9385 1.0911 1.0911 1.0925 1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2823.02697957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19261827
PAW double counting = 5629.30491667 -5567.85387640
entropy T*S EENTRO = 0.01556317
eigenvalues EBANDS = -564.27345889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30465872 eV
energy without entropy = -90.32022189 energy(sigma->0) = -90.30984644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2915185E-02 (-0.1478708E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0463185 magnetization
Broyden mixing:
rms(total) = 0.54044E-02 rms(broyden)= 0.54006E-02
rms(prec ) = 0.89871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
4.3332 2.5850 2.2366 1.1266 1.1266 1.0636 0.9166 1.0008 1.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2824.47535685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22869764
PAW double counting = 5640.64034202 -5579.19011883
entropy T*S EENTRO = 0.01550975
eigenvalues EBANDS = -562.86320565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30757390 eV
energy without entropy = -90.32308365 energy(sigma->0) = -90.31274382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2132405E-02 (-0.3030651E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0456069 magnetization
Broyden mixing:
rms(total) = 0.39031E-02 rms(broyden)= 0.39021E-02
rms(prec ) = 0.60095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7685
5.1541 2.6699 2.3451 1.0692 1.0692 1.4119 1.0840 1.0840 0.8987 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2824.89382384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23440713
PAW double counting = 5642.52489457 -5581.07666446
entropy T*S EENTRO = 0.01545744
eigenvalues EBANDS = -562.45053519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30970631 eV
energy without entropy = -90.32516375 energy(sigma->0) = -90.31485879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1319545E-02 (-0.5472189E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0468870 magnetization
Broyden mixing:
rms(total) = 0.31865E-02 rms(broyden)= 0.31831E-02
rms(prec ) = 0.45120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
5.7896 2.8654 2.6212 1.7887 1.0309 1.0309 1.1546 1.1546 1.0484 0.9953
0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2824.95839487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22815125
PAW double counting = 5639.81736186 -5578.36624985
entropy T*S EENTRO = 0.01542765
eigenvalues EBANDS = -562.38387993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31102585 eV
energy without entropy = -90.32645350 energy(sigma->0) = -90.31616840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.8386157E-03 (-0.1722539E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0472095 magnetization
Broyden mixing:
rms(total) = 0.17906E-02 rms(broyden)= 0.17898E-02
rms(prec ) = 0.23462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8743
6.5683 3.1141 2.4842 2.0347 1.0141 1.0141 1.1436 1.1436 1.0568 1.0568
0.9008 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2824.98059520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22450682
PAW double counting = 5640.34604737 -5578.89411552
entropy T*S EENTRO = 0.01544311
eigenvalues EBANDS = -562.35970907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31186447 eV
energy without entropy = -90.32730757 energy(sigma->0) = -90.31701217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1978777E-03 (-0.3450434E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0470632 magnetization
Broyden mixing:
rms(total) = 0.11428E-02 rms(broyden)= 0.11426E-02
rms(prec ) = 0.15242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
6.7846 3.3837 2.5651 2.5651 1.5723 1.0226 1.0226 1.1320 1.1320 1.0616
1.0616 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2824.95783754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22292659
PAW double counting = 5640.40416456 -5578.95230916
entropy T*S EENTRO = 0.01543582
eigenvalues EBANDS = -562.38100065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31206235 eV
energy without entropy = -90.32749816 energy(sigma->0) = -90.31720762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2125320E-03 (-0.4990366E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0466528 magnetization
Broyden mixing:
rms(total) = 0.55984E-03 rms(broyden)= 0.55898E-03
rms(prec ) = 0.71750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9257
7.2467 4.0505 2.6434 2.3460 1.6431 1.0051 1.0051 1.1296 1.1296 1.0800
1.0800 0.9144 0.9144 0.7719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2824.96077132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22336465
PAW double counting = 5641.92875126 -5580.47723786
entropy T*S EENTRO = 0.01543322
eigenvalues EBANDS = -562.37837286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31227488 eV
energy without entropy = -90.32770810 energy(sigma->0) = -90.31741928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1386533E-04 (-0.6279122E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0465907 magnetization
Broyden mixing:
rms(total) = 0.70175E-03 rms(broyden)= 0.70158E-03
rms(prec ) = 0.86665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9143
7.3969 4.1748 2.6697 2.2916 1.8538 1.0595 1.0595 1.1098 1.1098 1.0902
1.0902 0.8708 0.9484 0.9945 0.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2824.97144929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22410672
PAW double counting = 5642.17267514 -5580.72137473
entropy T*S EENTRO = 0.01543552
eigenvalues EBANDS = -562.36824013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31228874 eV
energy without entropy = -90.32772426 energy(sigma->0) = -90.31743392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3541582E-04 (-0.4832466E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0466191 magnetization
Broyden mixing:
rms(total) = 0.44623E-03 rms(broyden)= 0.44615E-03
rms(prec ) = 0.57389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9484
7.6841 4.6033 2.7004 2.7004 2.0136 1.4807 1.0133 1.0133 1.0869 1.0869
1.0992 1.0992 0.9010 0.9010 0.8959 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2824.96677197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22414710
PAW double counting = 5641.54818177 -5580.09698493
entropy T*S EENTRO = 0.01543599
eigenvalues EBANDS = -562.37289016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31232416 eV
energy without entropy = -90.32776015 energy(sigma->0) = -90.31746949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1955488E-04 (-0.5230365E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0466837 magnetization
Broyden mixing:
rms(total) = 0.22846E-03 rms(broyden)= 0.22827E-03
rms(prec ) = 0.28678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9039
7.7403 4.7294 2.7348 2.7348 1.9757 1.7545 1.0014 1.0014 1.0550 1.0550
1.0941 1.0941 0.9317 0.9317 0.9076 0.9076 0.7180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2824.95326540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22350873
PAW double counting = 5640.93427469 -5579.48297858
entropy T*S EENTRO = 0.01543364
eigenvalues EBANDS = -562.38587481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31234371 eV
energy without entropy = -90.32777735 energy(sigma->0) = -90.31748826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2720099E-05 (-0.2613716E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0466837 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.70140684
-Hartree energ DENC = -2824.95033696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22328086
PAW double counting = 5640.89107766 -5579.43969030
entropy T*S EENTRO = 0.01543167
eigenvalues EBANDS = -562.38866740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31234643 eV
energy without entropy = -90.32777810 energy(sigma->0) = -90.31749032
--------------------------------------------------------------------------------------------------------
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 -79.5719 2 -79.7707 3 -79.6445 4 -79.6659 5 -93.0589
6 -93.1384 7 -93.0697 8 -92.8865 9 -39.5968 10 -39.5772
11 -39.6002 12 -39.5803 13 -39.5725 14 -39.6523 15 -39.7472
16 -39.7439 17 -39.8964 18 -43.9658
E-fermi : -5.7350 XC(G=0): -2.6590 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1472 2.00000
2 -23.9536 2.00000
3 -23.6535 2.00000
4 -23.2761 2.00000
5 -14.0787 2.00000
6 -13.5348 2.00000
7 -12.6926 2.00000
8 -11.6320 2.00000
9 -10.5698 2.00000
10 -9.7688 2.00000
11 -9.3999 2.00000
12 -9.2541 2.00000
13 -8.9777 2.00000
14 -8.5470 2.00000
15 -8.4375 2.00000
16 -8.1662 2.00000
17 -7.8491 2.00000
18 -7.5830 2.00000
19 -7.1082 2.00000
20 -6.9082 2.00000
21 -6.7354 2.00000
22 -6.5199 2.00000
23 -6.3397 2.00016
24 -6.1519 2.01207
25 -5.8989 1.98956
26 -0.0967 0.00000
27 0.0301 0.00000
28 0.5407 0.00000
29 0.6366 0.00000
30 0.7259 0.00000
31 1.1772 0.00000
32 1.3189 0.00000
33 1.5229 0.00000
34 1.6006 0.00000
35 1.7600 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.9541 2.00000
3 -23.6540 2.00000
4 -23.2766 2.00000
5 -14.0789 2.00000
6 -13.5350 2.00000
7 -12.6931 2.00000
8 -11.6325 2.00000
9 -10.5694 2.00000
10 -9.7683 2.00000
11 -9.4025 2.00000
12 -9.2546 2.00000
13 -8.9776 2.00000
14 -8.5474 2.00000
15 -8.4371 2.00000
16 -8.1664 2.00000
17 -7.8505 2.00000
18 -7.5835 2.00000
19 -7.1104 2.00000
20 -6.9097 2.00000
21 -6.7363 2.00000
22 -6.5210 2.00000
23 -6.3420 2.00015
24 -6.1472 2.01307
25 -5.9031 1.99940
26 -0.0819 0.00000
27 0.1505 0.00000
28 0.5727 0.00000
29 0.6705 0.00000
30 0.7733 0.00000
31 0.9412 0.00000
32 1.2861 0.00000
33 1.4297 0.00000
34 1.6177 0.00000
35 1.6762 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.9541 2.00000
3 -23.6539 2.00000
4 -23.2766 2.00000
5 -14.0783 2.00000
6 -13.5348 2.00000
7 -12.6950 2.00000
8 -11.6327 2.00000
9 -10.5670 2.00000
10 -9.7685 2.00000
11 -9.4002 2.00000
12 -9.2567 2.00000
13 -8.9773 2.00000
14 -8.5470 2.00000
15 -8.4421 2.00000
16 -8.1675 2.00000
17 -7.8527 2.00000
18 -7.5827 2.00000
19 -7.1078 2.00000
20 -6.9092 2.00000
21 -6.7324 2.00000
22 -6.5245 2.00000
23 -6.3377 2.00017
24 -6.1526 2.01193
25 -5.8932 1.97530
26 -0.0757 0.00000
27 0.0479 0.00000
28 0.4809 0.00000
29 0.6696 0.00000
30 0.8812 0.00000
31 1.0030 0.00000
32 1.1525 0.00000
33 1.4400 0.00000
34 1.5513 0.00000
35 1.7127 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.9541 2.00000
3 -23.6540 2.00000
4 -23.2765 2.00000
5 -14.0790 2.00000
6 -13.5348 2.00000
7 -12.6931 2.00000
8 -11.6328 2.00000
9 -10.5695 2.00000
10 -9.7695 2.00000
11 -9.4013 2.00000
12 -9.2549 2.00000
13 -8.9771 2.00000
14 -8.5457 2.00000
15 -8.4381 2.00000
16 -8.1681 2.00000
17 -7.8499 2.00000
18 -7.5837 2.00000
19 -7.1100 2.00000
20 -6.9068 2.00000
21 -6.7355 2.00000
22 -6.5208 2.00000
23 -6.3417 2.00015
24 -6.1531 2.01181
25 -5.8999 1.99205
26 -0.0816 0.00000
27 0.1605 0.00000
28 0.4647 0.00000
29 0.7006 0.00000
30 0.7432 0.00000
31 1.0542 0.00000
32 1.2331 0.00000
33 1.4047 0.00000
34 1.5977 0.00000
35 1.6803 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.9541 2.00000
3 -23.6540 2.00000
4 -23.2765 2.00000
5 -14.0782 2.00000
6 -13.5348 2.00000
7 -12.6951 2.00000
8 -11.6325 2.00000
9 -10.5664 2.00000
10 -9.7676 2.00000
11 -9.4023 2.00000
12 -9.2567 2.00000
13 -8.9768 2.00000
14 -8.5467 2.00000
15 -8.4414 2.00000
16 -8.1669 2.00000
17 -7.8534 2.00000
18 -7.5826 2.00000
19 -7.1095 2.00000
20 -6.9098 2.00000
21 -6.7324 2.00000
22 -6.5250 2.00000
23 -6.3393 2.00017
24 -6.1470 2.01312
25 -5.8969 1.98465
26 -0.0649 0.00000
27 0.1262 0.00000
28 0.5951 0.00000
29 0.7065 0.00000
30 0.8578 0.00000
31 0.9714 0.00000
32 1.2045 0.00000
33 1.2957 0.00000
34 1.5504 0.00000
35 1.5756 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1476 2.00000
2 -23.9540 2.00000
3 -23.6540 2.00000
4 -23.2767 2.00000
5 -14.0784 2.00000
6 -13.5345 2.00000
7 -12.6951 2.00000
8 -11.6328 2.00000
9 -10.5665 2.00000
10 -9.7689 2.00000
11 -9.4011 2.00000
12 -9.2570 2.00000
13 -8.9763 2.00000
14 -8.5451 2.00000
15 -8.4423 2.00000
16 -8.1687 2.00000
17 -7.8530 2.00000
18 -7.5830 2.00000
19 -7.1087 2.00000
20 -6.9072 2.00000
21 -6.7317 2.00000
22 -6.5247 2.00000
23 -6.3389 2.00017
24 -6.1529 2.01186
25 -5.8930 1.97484
26 -0.0250 0.00000
27 0.0980 0.00000
28 0.4826 0.00000
29 0.7082 0.00000
30 0.8212 0.00000
31 1.0148 0.00000
32 1.1514 0.00000
33 1.2909 0.00000
34 1.5260 0.00000
35 1.7324 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1476 2.00000
2 -23.9541 2.00000
3 -23.6539 2.00000
4 -23.2766 2.00000
5 -14.0790 2.00000
6 -13.5348 2.00000
7 -12.6933 2.00000
8 -11.6327 2.00000
9 -10.5688 2.00000
10 -9.7686 2.00000
11 -9.4034 2.00000
12 -9.2550 2.00000
13 -8.9764 2.00000
14 -8.5455 2.00000
15 -8.4374 2.00000
16 -8.1675 2.00000
17 -7.8508 2.00000
18 -7.5836 2.00000
19 -7.1115 2.00000
20 -6.9076 2.00000
21 -6.7354 2.00000
22 -6.5214 2.00000
23 -6.3434 2.00015
24 -6.1475 2.01300
25 -5.9033 1.99968
26 -0.0707 0.00000
27 0.2403 0.00000
28 0.6247 0.00000
29 0.6687 0.00000
30 0.8557 0.00000
31 0.9599 0.00000
32 1.1841 0.00000
33 1.2838 0.00000
34 1.4504 0.00000
35 1.5724 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1473 2.00000
2 -23.9537 2.00000
3 -23.6536 2.00000
4 -23.2762 2.00000
5 -14.0782 2.00000
6 -13.5344 2.00000
7 -12.6949 2.00000
8 -11.6324 2.00000
9 -10.5656 2.00000
10 -9.7677 2.00000
11 -9.4029 2.00000
12 -9.2568 2.00000
13 -8.9753 2.00000
14 -8.5444 2.00000
15 -8.4411 2.00000
16 -8.1679 2.00000
17 -7.8533 2.00000
18 -7.5822 2.00000
19 -7.1099 2.00000
20 -6.9073 2.00000
21 -6.7310 2.00000
22 -6.5250 2.00000
23 -6.3401 2.00016
24 -6.1468 2.01317
25 -5.8963 1.98321
26 -0.0229 0.00000
27 0.1694 0.00000
28 0.6018 0.00000
29 0.6337 0.00000
30 0.9432 0.00000
31 1.0852 0.00000
32 1.1616 0.00000
33 1.3188 0.00000
34 1.5147 0.00000
35 1.5767 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
13.660 -16.737 -0.044 -0.022 0.005 0.056 0.028 -0.006
-16.737 20.535 0.057 0.028 -0.006 -0.071 -0.036 0.007
-0.044 0.057 -10.226 0.010 -0.036 12.628 -0.013 0.048
-0.022 0.028 0.010 -10.226 0.059 -0.013 12.629 -0.078
0.005 -0.006 -0.036 0.059 -10.324 0.048 -0.078 12.760
0.056 -0.071 12.628 -0.013 0.048 -15.513 0.018 -0.064
0.028 -0.036 -0.013 12.629 -0.078 0.018 -15.514 0.105
-0.006 0.007 0.048 -0.078 12.760 -0.064 0.105 -15.690
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.154 0.077 -0.017 0.062 0.031 -0.007
0.569 0.139 0.145 0.072 -0.014 0.029 0.014 -0.003
0.154 0.145 2.263 -0.017 0.067 0.279 -0.013 0.049
0.077 0.072 -0.017 2.282 -0.117 -0.013 0.283 -0.081
-0.017 -0.014 0.067 -0.117 2.459 0.049 -0.081 0.414
0.062 0.029 0.279 -0.013 0.049 0.039 -0.004 0.014
0.031 0.014 -0.013 0.283 -0.081 -0.004 0.040 -0.023
-0.007 -0.003 0.049 -0.081 0.414 0.014 -0.023 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 -18.96262 983.37272 -109.71072 -64.33356 -28.40111 -578.48953
Hartree 726.34195 1396.89658 701.73107 -58.81201 -10.61781 -421.18230
E(xc) -203.99230 -203.18813 -204.25250 0.07707 -0.03956 -0.31402
Local -1287.72549 -2929.14754 -1187.96581 131.47479 36.16388 987.35249
n-local 16.16897 15.74564 15.75402 -0.41227 -0.80366 0.12510
augment 7.35737 6.37331 8.33952 -0.54086 0.26789 0.44566
Kinetic 749.68717 717.18566 765.08718 -6.53162 4.28364 11.49807
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5918943 -5.2287017 -3.4841821 0.9215499 0.8532730 -0.5645331
in kB -5.7548517 -8.3773073 -5.5822775 1.4764863 1.3670947 -0.9044822
external PRESSURE = -6.5714788 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
-----------------------------------------------------------------------------------------------
-.301E+02 0.181E+03 0.645E+02 0.320E+02 -.199E+03 -.736E+02 -.177E+01 0.183E+02 0.903E+01 -.201E-03 -.476E-03 0.295E-03
-.662E+02 -.453E+02 0.132E+03 0.643E+02 0.420E+02 -.146E+03 0.174E+01 0.361E+01 0.141E+02 0.359E-03 0.316E-03 -.437E-03
0.153E+02 0.454E+02 -.123E+03 -.215E+01 -.457E+02 0.130E+03 -.132E+02 0.770E+00 -.748E+01 -.569E-03 -.313E-03 0.843E-04
0.101E+03 -.150E+03 0.149E+02 -.131E+03 0.148E+03 -.302E+02 0.302E+02 0.149E+01 0.154E+02 -.726E-03 0.560E-03 0.320E-03
0.119E+03 0.131E+03 0.309E+01 -.121E+03 -.133E+03 -.330E+01 0.253E+01 0.158E+01 0.529E-01 -.589E-03 -.548E-03 0.150E-03
-.161E+03 0.629E+02 0.161E+02 0.165E+03 -.647E+02 -.151E+02 -.351E+01 0.151E+01 -.880E+00 0.802E-03 -.799E-03 0.330E-03
0.726E+02 -.262E+02 -.147E+03 -.748E+02 0.265E+02 0.150E+03 0.226E+01 -.314E+00 -.355E+01 -.359E-03 0.932E-03 -.332E-04
-.112E+02 -.137E+03 0.446E+02 0.118E+02 0.142E+03 -.448E+02 -.575E+00 -.513E+01 0.115E+00 -.148E-03 0.127E-02 -.326E-04
0.125E+02 0.427E+02 -.244E+02 -.128E+02 -.453E+02 0.260E+02 0.225E+00 0.262E+01 -.172E+01 -.649E-04 -.804E-04 0.209E-04
0.439E+02 0.115E+02 0.290E+02 -.463E+02 -.112E+02 -.309E+02 0.238E+01 -.267E+00 0.201E+01 -.450E-04 -.560E-04 0.690E-04
-.334E+02 0.279E+02 0.314E+02 0.349E+02 -.295E+02 -.335E+02 -.154E+01 0.176E+01 0.213E+01 0.798E-04 -.960E-04 -.266E-04
-.411E+02 0.246E+01 -.319E+02 0.427E+02 -.199E+01 0.344E+02 -.173E+01 -.354E+00 -.255E+01 0.105E-03 -.383E-04 0.671E-04
0.482E+02 0.338E+01 -.201E+02 -.513E+02 -.386E+01 0.206E+02 0.312E+01 0.520E+00 -.409E+00 -.124E-04 0.405E-04 0.188E-04
-.124E+02 -.929E+01 -.462E+02 0.139E+02 0.975E+01 0.487E+02 -.155E+01 -.344E+00 -.268E+01 -.266E-04 0.593E-04 0.420E-04
0.287E+02 -.237E+02 0.225E+02 -.314E+02 0.242E+02 -.231E+02 0.281E+01 -.976E+00 0.688E+00 0.306E-04 0.973E-04 -.201E-05
-.237E+02 -.271E+02 0.293E+02 0.258E+02 0.286E+02 -.316E+02 -.183E+01 -.145E+01 0.219E+01 -.194E-04 0.876E-04 -.136E-04
-.206E+02 -.290E+02 -.244E+02 0.213E+02 0.301E+02 0.273E+02 -.710E+00 -.103E+01 -.278E+01 -.195E-04 0.105E-03 0.141E-04
-.541E+02 -.782E+02 0.475E+01 0.599E+02 0.835E+02 -.566E+01 -.579E+01 -.573E+01 0.113E+01 -.422E-03 -.275E-03 0.107E-03
-----------------------------------------------------------------------------------------------
-.131E+02 -.165E+02 -.248E+02 0.213E-13 0.426E-13 -.151E-13 0.131E+02 0.166E+02 0.248E+02 -.183E-02 0.790E-03 0.973E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67717 2.42867 4.71530 0.141172 0.111809 -0.058912
5.58198 4.75330 3.66508 -0.213788 0.291422 -0.050572
3.32282 3.78370 6.58405 -0.038676 0.444486 0.226276
2.71420 6.45457 6.26997 -0.044016 -0.040675 0.093228
3.27791 2.50463 5.57232 -0.023140 -0.202025 -0.151472
6.01579 3.30903 4.31166 -0.132629 -0.291749 0.130204
2.67099 5.13799 7.27369 0.075761 -0.003825 -0.203465
5.27560 6.38178 3.71493 0.002499 -0.104649 -0.043655
3.17012 1.25825 6.38595 0.005974 0.041113 -0.061828
2.13607 2.63379 4.61630 0.051965 -0.008786 0.056920
6.74824 2.49113 3.29914 -0.075234 0.199869 0.017896
6.85061 3.49973 5.54259 -0.091406 0.116215 -0.141140
1.21865 4.89114 7.47087 0.017835 0.040815 0.053404
3.41890 5.32371 8.55765 -0.062488 0.117246 -0.165824
3.87666 6.82640 3.38099 0.096717 -0.451044 0.089445
6.13268 7.04442 2.71194 0.266693 0.070572 -0.107740
5.59320 6.88748 5.08121 0.032220 0.055652 0.096365
3.41927 7.11547 6.15696 -0.009459 -0.386446 0.220872
-----------------------------------------------------------------------------------
total drift: -0.018690 0.025247 0.018926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3123464339 eV
energy without entropy= -90.3277781006 energy(sigma->0) = -90.31749032
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.969 0.005 4.211
2 1.231 2.974 0.004 4.209
3 1.234 2.979 0.004 4.218
4 1.239 2.952 0.009 4.200
5 0.671 0.959 0.311 1.941
6 0.669 0.946 0.302 1.917
7 0.670 0.947 0.295 1.911
8 0.684 0.973 0.201 1.858
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.151
15 0.148 0.001 0.000 0.149
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.15 15.71 1.13 25.99
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 163.752
User time (sec): 162.824
System time (sec): 0.928
Elapsed time (sec): 164.121
Maximum memory used (kb): 889900.
Average memory used (kb): N/A
Minor page faults: 179480
Major page faults: 0
Voluntary context switches: 7014