iterations/neb0_image01_iter33_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 22:00:12
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 0.242 0.472- 5 1.64 6 1.64
2 0.552 0.476 0.369- 6 1.64 8 1.65
3 0.334 0.380 0.659- 5 1.64 7 1.64
4 0.270 0.644 0.621- 18 0.98 7 1.65
5 0.328 0.250 0.559- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.599 0.332 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.267 0.515 0.724- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.530 0.639 0.373- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.318 0.125 0.639- 5 1.49
10 0.214 0.261 0.464- 5 1.49
11 0.673 0.253 0.329- 6 1.48
12 0.684 0.351 0.552- 6 1.49
13 0.123 0.492 0.745- 7 1.48
14 0.341 0.538 0.851- 7 1.49
15 0.388 0.675 0.344- 8 1.49
16 0.616 0.705 0.270- 8 1.50
17 0.561 0.689 0.511- 8 1.50
18 0.344 0.708 0.618- 4 0.98
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)
0.467752950 0.241578720 0.472083210
0.551721990 0.475746640 0.368522410
0.333581460 0.379591770 0.658701880
0.269513070 0.644136330 0.621297050
0.328448220 0.249609610 0.558644900
0.598951780 0.331627380 0.431097120
0.267210750 0.515099170 0.723827180
0.529857900 0.639083970 0.372977130
0.318355540 0.125028860 0.639494930
0.214270710 0.260663900 0.463793570
0.672573540 0.252787230 0.329149110
0.684004660 0.351377620 0.551810790
0.122779670 0.492116210 0.745347140
0.341296150 0.537823870 0.851184710
0.388285170 0.674821520 0.344453780
0.616301060 0.704812470 0.269853770
0.561380660 0.688726590 0.511216660
0.343800870 0.707886090 0.617602670
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)
0.46775295 0.24157872 0.47208321
0.55172199 0.47574664 0.36852241
0.33358146 0.37959177 0.65870188
0.26951307 0.64413633 0.62129705
0.32844822 0.24960961 0.55864490
0.59895178 0.33162738 0.43109712
0.26721075 0.51509917 0.72382718
0.52985790 0.63908397 0.37297713
0.31835554 0.12502886 0.63949493
0.21427071 0.26066390 0.46379357
0.67257354 0.25278723 0.32914911
0.68400466 0.35137762 0.55181079
0.12277967 0.49211621 0.74534714
0.34129615 0.53782387 0.85118471
0.38828517 0.67482152 0.34445378
0.61630106 0.70481247 0.26985377
0.56138066 0.68872659 0.51121666
0.34380087 0.70788609 0.61760267
position of ions in cartesian coordinates (Angst):
4.67752950 2.41578720 4.72083210
5.51721990 4.75746640 3.68522410
3.33581460 3.79591770 6.58701880
2.69513070 6.44136330 6.21297050
3.28448220 2.49609610 5.58644900
5.98951780 3.31627380 4.31097120
2.67210750 5.15099170 7.23827180
5.29857900 6.39083970 3.72977130
3.18355540 1.25028860 6.39494930
2.14270710 2.60663900 4.63793570
6.72573540 2.52787230 3.29149110
6.84004660 3.51377620 5.51810790
1.22779670 4.92116210 7.45347140
3.41296150 5.37823870 8.51184710
3.88285170 6.74821520 3.44453780
6.16301060 7.04812470 2.69853770
5.61380660 6.88726590 5.11216660
3.43800870 7.07886090 6.17602670
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4069 (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) : 0.3662798E+03 (-0.1429565E+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 = 874.00384548
-Hartree energ DENC = -2668.93343167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84859971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00311373
eigenvalues EBANDS = -271.36092947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.27978831 eV
energy without entropy = 366.28290204 energy(sigma->0) = 366.28082622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3632212E+03 (-0.3498732E+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 = 874.00384548
-Hartree energ DENC = -2668.93343167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84859971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00227888
eigenvalues EBANDS = -634.58747911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.05863127 eV
energy without entropy = 3.05635240 energy(sigma->0) = 3.05787165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9863167E+02 (-0.9828333E+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 = 874.00384548
-Hartree energ DENC = -2668.93343167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84859971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02132409
eigenvalues EBANDS = -733.23819790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57304231 eV
energy without entropy = -95.59436640 energy(sigma->0) = -95.58015034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4583542E+01 (-0.4573523E+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 = 874.00384548
-Hartree energ DENC = -2668.93343167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84859971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02777175
eigenvalues EBANDS = -737.82818715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15658390 eV
energy without entropy = -100.18435565 energy(sigma->0) = -100.16584115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9275314E-01 (-0.9269749E-01)
number of electron 50.0000095 magnetization
augmentation part 2.6720336 magnetization
Broyden mixing:
rms(total) = 0.22208E+01 rms(broyden)= 0.22198E+01
rms(prec ) = 0.27307E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2668.93343167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84859971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02730507
eigenvalues EBANDS = -737.92047361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24933704 eV
energy without entropy = -100.27664211 energy(sigma->0) = -100.25843873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8601981E+01 (-0.3098064E+01)
number of electron 50.0000081 magnetization
augmentation part 2.1094248 magnetization
Broyden mixing:
rms(total) = 0.11674E+01 rms(broyden)= 0.11670E+01
rms(prec ) = 0.13008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2771.70858281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59715780
PAW double counting = 3104.73515825 -3043.14839985
entropy T*S EENTRO = 0.01878918
eigenvalues EBANDS = -631.78047523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64735599 eV
energy without entropy = -91.66614517 energy(sigma->0) = -91.65361905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8168766E+00 (-0.1829762E+00)
number of electron 50.0000080 magnetization
augmentation part 2.0226800 magnetization
Broyden mixing:
rms(total) = 0.48291E+00 rms(broyden)= 0.48284E+00
rms(prec ) = 0.58944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.1403 1.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2797.71972205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67645250
PAW double counting = 4727.05365953 -4665.57884715
entropy T*S EENTRO = 0.01765314
eigenvalues EBANDS = -606.91867203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83047938 eV
energy without entropy = -90.84813253 energy(sigma->0) = -90.83636376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3812496E+00 (-0.5664168E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0460014 magnetization
Broyden mixing:
rms(total) = 0.16754E+00 rms(broyden)= 0.16752E+00
rms(prec ) = 0.22827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2062 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2812.67996822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91367849
PAW double counting = 5439.88503000 -5378.41236644
entropy T*S EENTRO = 0.01717853
eigenvalues EBANDS = -592.81177878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44922976 eV
energy without entropy = -90.46640829 energy(sigma->0) = -90.45495594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8532775E-01 (-0.1372834E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0491225 magnetization
Broyden mixing:
rms(total) = 0.43034E-01 rms(broyden)= 0.43010E-01
rms(prec ) = 0.85434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
2.3594 1.1082 1.1082 1.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2828.74876118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94668625
PAW double counting = 5748.33562370 -5686.91922085
entropy T*S EENTRO = 0.01706095
eigenvalues EBANDS = -577.63428754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36390201 eV
energy without entropy = -90.38096296 energy(sigma->0) = -90.36958899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5833497E-02 (-0.4312922E-02)
number of electron 50.0000079 magnetization
augmentation part 2.0385500 magnetization
Broyden mixing:
rms(total) = 0.31045E-01 rms(broyden)= 0.31032E-01
rms(prec ) = 0.53806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
2.2766 2.2766 0.8987 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2837.22430895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30145833
PAW double counting = 5783.11678963 -5721.71396931
entropy T*S EENTRO = 0.01685543
eigenvalues EBANDS = -569.49389031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35806851 eV
energy without entropy = -90.37492394 energy(sigma->0) = -90.36368699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3777977E-02 (-0.6413257E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0401904 magnetization
Broyden mixing:
rms(total) = 0.15088E-01 rms(broyden)= 0.15087E-01
rms(prec ) = 0.33367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
2.6589 1.9870 1.0736 1.0736 1.2111 1.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2838.60725435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27272709
PAW double counting = 5734.40259517 -5672.96939087
entropy T*S EENTRO = 0.01671414
eigenvalues EBANDS = -568.11623435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36184649 eV
energy without entropy = -90.37856064 energy(sigma->0) = -90.36741787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3395672E-02 (-0.6542258E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0445584 magnetization
Broyden mixing:
rms(total) = 0.12118E-01 rms(broyden)= 0.12108E-01
rms(prec ) = 0.22686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
2.6866 2.5592 0.9511 1.1279 1.1279 1.1046 1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2840.87503025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33528393
PAW double counting = 5729.94584330 -5668.49897510
entropy T*S EENTRO = 0.01662019
eigenvalues EBANDS = -565.92798091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36524216 eV
energy without entropy = -90.38186236 energy(sigma->0) = -90.37078223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2827078E-02 (-0.1096174E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0440961 magnetization
Broyden mixing:
rms(total) = 0.77074E-02 rms(broyden)= 0.77069E-02
rms(prec ) = 0.14752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6670
3.4666 2.4308 2.1110 0.9332 1.0900 1.0900 1.1070 1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2841.82211979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32331065
PAW double counting = 5710.67180611 -5649.22126642
entropy T*S EENTRO = 0.01659879
eigenvalues EBANDS = -564.97539525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36806924 eV
energy without entropy = -90.38466803 energy(sigma->0) = -90.37360217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2958690E-02 (-0.1648565E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0422467 magnetization
Broyden mixing:
rms(total) = 0.56706E-02 rms(broyden)= 0.56664E-02
rms(prec ) = 0.91902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
4.3827 2.5917 2.2507 1.1357 1.1357 1.0644 0.9144 1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2843.29439109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36006300
PAW double counting = 5722.86512232 -5661.41593693
entropy T*S EENTRO = 0.01655170
eigenvalues EBANDS = -563.54143360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37102793 eV
energy without entropy = -90.38757963 energy(sigma->0) = -90.37654516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2173127E-02 (-0.3770871E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0415573 magnetization
Broyden mixing:
rms(total) = 0.36891E-02 rms(broyden)= 0.36878E-02
rms(prec ) = 0.57359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7609
5.1625 2.6813 2.3119 1.0649 1.0649 1.3737 1.0886 1.0886 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2843.68366067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36528284
PAW double counting = 5724.50896941 -5663.06170456
entropy T*S EENTRO = 0.01650804
eigenvalues EBANDS = -563.15759278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37320106 eV
energy without entropy = -90.38970910 energy(sigma->0) = -90.37870374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1220248E-02 (-0.4874050E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0428040 magnetization
Broyden mixing:
rms(total) = 0.32676E-02 rms(broyden)= 0.32647E-02
rms(prec ) = 0.46318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8407
5.8001 2.9494 2.5682 1.7571 1.1240 1.1240 1.0277 1.0277 0.8878 0.9910
0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2843.72934203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35895133
PAW double counting = 5721.79084412 -5660.34072022
entropy T*S EENTRO = 0.01648646
eigenvalues EBANDS = -563.10963763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37442130 eV
energy without entropy = -90.39090776 energy(sigma->0) = -90.37991679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.9042838E-03 (-0.1616570E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0431216 magnetization
Broyden mixing:
rms(total) = 0.18785E-02 rms(broyden)= 0.18778E-02
rms(prec ) = 0.24774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8456
6.4454 3.0417 2.4800 2.0498 0.9910 0.9910 1.1161 1.1161 1.0183 1.0183
0.8816 0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2843.77947435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35641792
PAW double counting = 5722.40215704 -5660.95154707
entropy T*S EENTRO = 0.01648714
eigenvalues EBANDS = -563.05836294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37532559 eV
energy without entropy = -90.39181272 energy(sigma->0) = -90.38082130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2107927E-03 (-0.5195170E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0430360 magnetization
Broyden mixing:
rms(total) = 0.11848E-02 rms(broyden)= 0.11842E-02
rms(prec ) = 0.15884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9290
6.7208 3.6300 2.5510 2.4252 1.5853 1.1279 1.1279 1.0696 1.0696 0.9093
0.9093 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2843.73768715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35373814
PAW double counting = 5722.28241357 -5660.83148872
entropy T*S EENTRO = 0.01648401
eigenvalues EBANDS = -563.09799291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37553638 eV
energy without entropy = -90.39202040 energy(sigma->0) = -90.38103105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2226319E-03 (-0.4943711E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0425823 magnetization
Broyden mixing:
rms(total) = 0.71195E-03 rms(broyden)= 0.71124E-03
rms(prec ) = 0.94142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9238
7.3011 3.9792 2.6244 2.3288 1.6506 0.9829 0.9829 1.1077 1.1077 1.0682
1.0682 0.9914 0.8703 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2843.76085128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35530614
PAW double counting = 5724.03489389 -5662.58460372
entropy T*S EENTRO = 0.01647922
eigenvalues EBANDS = -563.07597994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37575901 eV
energy without entropy = -90.39223823 energy(sigma->0) = -90.38125209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3176538E-04 (-0.2884438E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0425656 magnetization
Broyden mixing:
rms(total) = 0.53270E-03 rms(broyden)= 0.53266E-03
rms(prec ) = 0.69083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
7.5006 4.2823 2.6327 2.3549 2.0112 0.9937 0.9937 1.1422 1.1422 1.2026
1.2026 1.0257 1.0257 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2843.75096070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35501946
PAW double counting = 5723.86926628 -5662.41905623
entropy T*S EENTRO = 0.01647844
eigenvalues EBANDS = -563.08553470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37579078 eV
energy without entropy = -90.39226922 energy(sigma->0) = -90.38128359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.4346898E-04 (-0.1149353E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0426720 magnetization
Broyden mixing:
rms(total) = 0.19796E-03 rms(broyden)= 0.19739E-03
rms(prec ) = 0.26532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9590
7.6836 4.6281 2.6108 2.6108 1.8715 1.6739 0.9933 0.9933 1.1187 1.1187
1.1524 1.1524 0.9760 0.9760 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2843.73502552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35441028
PAW double counting = 5723.13978356 -5661.68948533
entropy T*S EENTRO = 0.01647695
eigenvalues EBANDS = -563.10099086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37583425 eV
energy without entropy = -90.39231120 energy(sigma->0) = -90.38132656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1201269E-04 (-0.2225502E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0426955 magnetization
Broyden mixing:
rms(total) = 0.16474E-03 rms(broyden)= 0.16469E-03
rms(prec ) = 0.21226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9519
7.8288 4.7683 2.7227 2.7227 2.1050 1.8473 1.0035 1.0035 1.1240 1.1240
1.1146 1.1146 1.0005 1.0005 0.9263 0.9263 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2843.73433045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35435235
PAW double counting = 5722.96784202 -5661.51754718
entropy T*S EENTRO = 0.01647554
eigenvalues EBANDS = -563.10163522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37584626 eV
energy without entropy = -90.39232180 energy(sigma->0) = -90.38133811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3876837E-05 (-0.6613769E-07)
number of electron 50.0000080 magnetization
augmentation part 2.0426955 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.00384548
-Hartree energ DENC = -2843.73503060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35441473
PAW double counting = 5722.98173113 -5661.53145390
entropy T*S EENTRO = 0.01647495
eigenvalues EBANDS = -563.10098311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37585014 eV
energy without entropy = -90.39232509 energy(sigma->0) = -90.38134179
--------------------------------------------------------------------------------------------------------
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 -79.6182 2 -79.7360 3 -79.6706 4 -79.6760 5 -93.0996
6 -93.0889 7 -92.9702 8 -92.8630 9 -39.6568 10 -39.6295
11 -39.6078 12 -39.5996 13 -39.5342 14 -39.6379 15 -39.7086
16 -39.7700 17 -39.8528 18 -43.8756
E-fermi : -5.7625 XC(G=0): -2.6532 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1950 2.00000
2 -23.9933 2.00000
3 -23.6675 2.00000
4 -23.3219 2.00000
5 -14.0744 2.00000
6 -13.4795 2.00000
7 -12.6377 2.00000
8 -11.6035 2.00000
9 -10.5489 2.00000
10 -9.7854 2.00000
11 -9.4362 2.00000
12 -9.3050 2.00000
13 -8.9801 2.00000
14 -8.5818 2.00000
15 -8.4537 2.00000
16 -8.1966 2.00000
17 -7.8923 2.00000
18 -7.6559 2.00000
19 -7.1076 2.00000
20 -6.9139 2.00000
21 -6.7485 2.00000
22 -6.5290 2.00000
23 -6.3449 2.00030
24 -6.1625 2.01598
25 -5.9244 1.98492
26 -0.0368 0.00000
27 0.0132 0.00000
28 0.5551 0.00000
29 0.6389 0.00000
30 0.7241 0.00000
31 1.1513 0.00000
32 1.3698 0.00000
33 1.5489 0.00000
34 1.6345 0.00000
35 1.7115 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1956 2.00000
2 -23.9939 2.00000
3 -23.6679 2.00000
4 -23.3224 2.00000
5 -14.0746 2.00000
6 -13.4798 2.00000
7 -12.6382 2.00000
8 -11.6039 2.00000
9 -10.5485 2.00000
10 -9.7851 2.00000
11 -9.4386 2.00000
12 -9.3055 2.00000
13 -8.9801 2.00000
14 -8.5823 2.00000
15 -8.4534 2.00000
16 -8.1966 2.00000
17 -7.8935 2.00000
18 -7.6563 2.00000
19 -7.1100 2.00000
20 -6.9153 2.00000
21 -6.7494 2.00000
22 -6.5303 2.00000
23 -6.3470 2.00029
24 -6.1579 2.01719
25 -5.9287 1.99514
26 -0.0178 0.00000
27 0.1214 0.00000
28 0.5721 0.00000
29 0.6692 0.00000
30 0.7703 0.00000
31 0.9661 0.00000
32 1.3039 0.00000
33 1.4401 0.00000
34 1.6656 0.00000
35 1.7028 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1956 2.00000
2 -23.9939 2.00000
3 -23.6679 2.00000
4 -23.3224 2.00000
5 -14.0740 2.00000
6 -13.4795 2.00000
7 -12.6400 2.00000
8 -11.6042 2.00000
9 -10.5461 2.00000
10 -9.7854 2.00000
11 -9.4365 2.00000
12 -9.3076 2.00000
13 -8.9797 2.00000
14 -8.5814 2.00000
15 -8.4583 2.00000
16 -8.1982 2.00000
17 -7.8956 2.00000
18 -7.6556 2.00000
19 -7.1069 2.00000
20 -6.9154 2.00000
21 -6.7449 2.00000
22 -6.5337 2.00000
23 -6.3429 2.00032
24 -6.1631 2.01582
25 -5.9191 1.97114
26 -0.0492 0.00000
27 0.0450 0.00000
28 0.5082 0.00000
29 0.6657 0.00000
30 0.9381 0.00000
31 0.9815 0.00000
32 1.1481 0.00000
33 1.4842 0.00000
34 1.5747 0.00000
35 1.7297 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1956 2.00000
2 -23.9938 2.00000
3 -23.6680 2.00000
4 -23.3223 2.00000
5 -14.0747 2.00000
6 -13.4796 2.00000
7 -12.6382 2.00000
8 -11.6042 2.00000
9 -10.5487 2.00000
10 -9.7861 2.00000
11 -9.4376 2.00000
12 -9.3056 2.00000
13 -8.9797 2.00000
14 -8.5810 2.00000
15 -8.4541 2.00000
16 -8.1978 2.00000
17 -7.8932 2.00000
18 -7.6567 2.00000
19 -7.1098 2.00000
20 -6.9125 2.00000
21 -6.7485 2.00000
22 -6.5299 2.00000
23 -6.3470 2.00029
24 -6.1636 2.01571
25 -5.9255 1.98767
26 -0.0134 0.00000
27 0.1346 0.00000
28 0.4783 0.00000
29 0.7010 0.00000
30 0.7646 0.00000
31 1.0030 0.00000
32 1.2668 0.00000
33 1.4119 0.00000
34 1.6446 0.00000
35 1.7119 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1956 2.00000
2 -23.9939 2.00000
3 -23.6680 2.00000
4 -23.3223 2.00000
5 -14.0740 2.00000
6 -13.4794 2.00000
7 -12.6401 2.00000
8 -11.6039 2.00000
9 -10.5454 2.00000
10 -9.7848 2.00000
11 -9.4384 2.00000
12 -9.3077 2.00000
13 -8.9792 2.00000
14 -8.5812 2.00000
15 -8.4578 2.00000
16 -8.1975 2.00000
17 -7.8962 2.00000
18 -7.6555 2.00000
19 -7.1086 2.00000
20 -6.9161 2.00000
21 -6.7450 2.00000
22 -6.5343 2.00000
23 -6.3442 2.00031
24 -6.1576 2.01727
25 -5.9227 1.98078
26 -0.0297 0.00000
27 0.1153 0.00000
28 0.5900 0.00000
29 0.7178 0.00000
30 0.8538 0.00000
31 1.0355 0.00000
32 1.2077 0.00000
33 1.2966 0.00000
34 1.5560 0.00000
35 1.5972 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1954 2.00000
2 -23.9938 2.00000
3 -23.6680 2.00000
4 -23.3225 2.00000
5 -14.0741 2.00000
6 -13.4792 2.00000
7 -12.6402 2.00000
8 -11.6043 2.00000
9 -10.5456 2.00000
10 -9.7859 2.00000
11 -9.4373 2.00000
12 -9.3078 2.00000
13 -8.9788 2.00000
14 -8.5800 2.00000
15 -8.4585 2.00000
16 -8.1987 2.00000
17 -7.8960 2.00000
18 -7.6560 2.00000
19 -7.1081 2.00000
20 -6.9134 2.00000
21 -6.7441 2.00000
22 -6.5340 2.00000
23 -6.3441 2.00031
24 -6.1633 2.01578
25 -5.9189 1.97071
26 0.0171 0.00000
27 0.0907 0.00000
28 0.4977 0.00000
29 0.7112 0.00000
30 0.8289 0.00000
31 1.0350 0.00000
32 1.1273 0.00000
33 1.3965 0.00000
34 1.4866 0.00000
35 1.7299 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1954 2.00000
2 -23.9939 2.00000
3 -23.6678 2.00000
4 -23.3224 2.00000
5 -14.0747 2.00000
6 -13.4795 2.00000
7 -12.6384 2.00000
8 -11.6041 2.00000
9 -10.5479 2.00000
10 -9.7854 2.00000
11 -9.4394 2.00000
12 -9.3057 2.00000
13 -8.9792 2.00000
14 -8.5809 2.00000
15 -8.4535 2.00000
16 -8.1972 2.00000
17 -7.8939 2.00000
18 -7.6565 2.00000
19 -7.1113 2.00000
20 -6.9133 2.00000
21 -6.7483 2.00000
22 -6.5307 2.00000
23 -6.3483 2.00028
24 -6.1580 2.01716
25 -5.9288 1.99553
26 -0.0041 0.00000
27 0.2158 0.00000
28 0.6213 0.00000
29 0.6738 0.00000
30 0.8402 0.00000
31 0.9690 0.00000
32 1.2043 0.00000
33 1.3007 0.00000
34 1.4629 0.00000
35 1.5646 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1951 2.00000
2 -23.9935 2.00000
3 -23.6675 2.00000
4 -23.3220 2.00000
5 -14.0739 2.00000
6 -13.4791 2.00000
7 -12.6400 2.00000
8 -11.6038 2.00000
9 -10.5446 2.00000
10 -9.7848 2.00000
11 -9.4389 2.00000
12 -9.3076 2.00000
13 -8.9779 2.00000
14 -8.5794 2.00000
15 -8.4574 2.00000
16 -8.1978 2.00000
17 -7.8962 2.00000
18 -7.6552 2.00000
19 -7.1092 2.00000
20 -6.9135 2.00000
21 -6.7435 2.00000
22 -6.5344 2.00000
23 -6.3449 2.00030
24 -6.1572 2.01738
25 -5.9222 1.97941
26 0.0216 0.00000
27 0.1605 0.00000
28 0.5927 0.00000
29 0.6474 0.00000
30 0.9550 0.00000
31 1.1205 0.00000
32 1.1636 0.00000
33 1.3078 0.00000
34 1.5034 0.00000
35 1.5508 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
13.667 -16.745 -0.046 -0.022 0.004 0.058 0.028 -0.006
-16.745 20.546 0.059 0.028 -0.006 -0.074 -0.035 0.007
-0.046 0.059 -10.236 0.010 -0.037 12.642 -0.014 0.049
-0.022 0.028 0.010 -10.236 0.059 -0.014 12.642 -0.079
0.004 -0.006 -0.037 0.059 -10.332 0.049 -0.079 12.770
0.058 -0.074 12.642 -0.014 0.049 -15.533 0.019 -0.066
0.028 -0.035 -0.014 12.642 -0.079 0.019 -15.533 0.107
-0.006 0.007 0.049 -0.079 12.770 -0.066 0.107 -15.704
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.162 0.076 -0.015 0.065 0.031 -0.006
0.572 0.140 0.151 0.072 -0.014 0.030 0.014 -0.003
0.162 0.151 2.271 -0.019 0.071 0.282 -0.014 0.050
0.076 0.072 -0.019 2.286 -0.119 -0.014 0.285 -0.082
-0.015 -0.014 0.071 -0.119 2.462 0.050 -0.082 0.413
0.065 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.413 0.014 -0.023 0.077
------------------------ 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 -11.79463 1003.03839 -117.24197 -63.54963 -31.26980 -577.34960
Hartree 731.19494 1413.03507 699.51728 -61.95331 -14.15487 -423.09954
E(xc) -204.16811 -203.37868 -204.41704 0.09104 -0.01445 -0.29196
Local -1299.13447 -2965.49722 -1179.02171 134.07304 43.51473 989.62403
n-local 17.05214 16.40479 15.89286 -0.07803 -0.87014 0.02010
augment 7.21413 6.29912 8.31304 -0.61261 0.20682 0.35338
Kinetic 749.37878 718.72103 766.30281 -7.70945 2.94531 10.36548
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7241743 -3.8444437 -3.1216759 0.2610440 0.3576173 -0.3781142
in kB -4.3646104 -6.1594805 -5.0014784 0.4182388 0.5729664 -0.6058059
external PRESSURE = -5.1751897 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
-----------------------------------------------------------------------------------------------
-.311E+02 0.185E+03 0.638E+02 0.329E+02 -.204E+03 -.729E+02 -.183E+01 0.190E+02 0.905E+01 0.398E-04 -.327E-03 0.312E-03
-.602E+02 -.444E+02 0.133E+03 0.551E+02 0.403E+02 -.147E+03 0.513E+01 0.414E+01 0.134E+02 0.303E-03 0.259E-03 0.417E-03
0.132E+02 0.479E+02 -.125E+03 0.658E+00 -.489E+02 0.133E+03 -.138E+02 0.852E+00 -.755E+01 -.272E-03 -.234E-03 0.205E-03
0.107E+03 -.152E+03 0.230E+02 -.138E+03 0.152E+03 -.419E+02 0.313E+02 0.358E+00 0.188E+02 -.913E-04 0.428E-03 0.279E-03
0.119E+03 0.131E+03 -.157E+01 -.121E+03 -.133E+03 0.992E+00 0.264E+01 0.211E+01 0.554E+00 -.251E-03 -.344E-03 0.151E-03
-.163E+03 0.610E+02 0.191E+02 0.167E+03 -.628E+02 -.182E+02 -.361E+01 0.166E+01 -.909E+00 0.486E-03 -.694E-03 0.371E-03
0.737E+02 -.272E+02 -.148E+03 -.761E+02 0.280E+02 0.151E+03 0.223E+01 -.874E+00 -.306E+01 -.170E-03 0.343E-03 0.143E-03
-.219E+02 -.143E+03 0.458E+02 0.208E+02 0.147E+03 -.457E+02 0.107E+01 -.364E+01 -.595E-01 -.124E-03 0.101E-02 0.841E-04
0.124E+02 0.427E+02 -.246E+02 -.126E+02 -.453E+02 0.264E+02 0.215E+00 0.265E+01 -.172E+01 -.396E-04 -.536E-04 0.191E-04
0.443E+02 0.122E+02 0.286E+02 -.467E+02 -.120E+02 -.307E+02 0.242E+01 -.225E+00 0.203E+01 -.239E-04 -.481E-04 0.598E-04
-.340E+02 0.274E+02 0.321E+02 0.355E+02 -.291E+02 -.344E+02 -.159E+01 0.173E+01 0.219E+01 0.470E-04 -.813E-04 0.139E-04
-.420E+02 0.228E+01 -.315E+02 0.438E+02 -.177E+01 0.341E+02 -.180E+01 -.378E+00 -.255E+01 0.516E-04 -.456E-04 0.407E-04
0.485E+02 0.307E+01 -.207E+02 -.518E+02 -.361E+01 0.213E+02 0.316E+01 0.470E+00 -.461E+00 -.854E-05 0.961E-05 0.292E-04
-.124E+02 -.106E+02 -.467E+02 0.139E+02 0.111E+02 0.494E+02 -.155E+01 -.432E+00 -.270E+01 -.137E-04 0.290E-04 0.272E-04
0.296E+02 -.236E+02 0.228E+02 -.327E+02 0.243E+02 -.235E+02 0.301E+01 -.764E+00 0.588E+00 0.269E-04 0.105E-03 0.206E-04
-.237E+02 -.263E+02 0.293E+02 0.255E+02 0.276E+02 -.312E+02 -.176E+01 -.136E+01 0.215E+01 -.247E-04 0.953E-04 -.532E-06
-.211E+02 -.288E+02 -.246E+02 0.218E+02 0.299E+02 0.272E+02 -.664E+00 -.973E+00 -.275E+01 -.388E-04 0.944E-04 0.115E-04
-.567E+02 -.762E+02 -.193E+01 0.624E+02 0.811E+02 0.153E+01 -.595E+01 -.538E+01 0.473E+00 -.971E-04 -.226E-04 0.393E-04
-----------------------------------------------------------------------------------------------
-.186E+02 -.189E+02 -.275E+02 0.426E-13 0.853E-13 0.997E-13 0.186E+02 0.189E+02 0.275E+02 -.200E-03 0.522E-03 0.222E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67753 2.41579 4.72083 -0.024104 -0.000672 0.013170
5.51722 4.75747 3.68522 0.066477 0.032697 -0.054371
3.33581 3.79592 6.58702 0.039825 -0.057572 -0.057351
2.69513 6.44136 6.21297 0.385095 0.419542 -0.013586
3.28448 2.49610 5.58645 0.011828 -0.018467 -0.026055
5.98952 3.31627 4.31097 -0.007225 -0.089006 0.009294
2.67211 5.15099 7.23827 -0.111294 -0.064847 0.084549
5.29858 6.39084 3.72977 0.020034 -0.033052 0.023768
3.18356 1.25029 6.39495 0.010664 0.030994 0.026422
2.14271 2.60664 4.63794 -0.035006 0.035186 0.005463
6.72574 2.52787 3.29149 -0.015766 0.093113 -0.103153
6.84005 3.51378 5.51811 -0.021127 0.134441 0.019859
1.22780 4.92116 7.45347 -0.131760 -0.068807 0.066926
3.41296 5.37824 8.51185 0.020586 0.135153 -0.071220
3.88285 6.74822 3.44454 -0.045446 -0.092593 -0.055082
6.16301 7.04812 2.69854 0.027472 -0.071852 0.162079
5.61381 6.88727 5.11217 0.087373 0.052117 -0.099618
3.43801 7.07886 6.17603 -0.277626 -0.436376 0.068905
-----------------------------------------------------------------------------------
total drift: -0.007771 0.000646 0.007836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3758501371 eV
energy without entropy= -90.3923250867 energy(sigma->0) = -90.38134179
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.215
2 1.231 2.978 0.004 4.213
3 1.235 2.978 0.004 4.217
4 1.244 2.944 0.010 4.198
5 0.671 0.958 0.307 1.937
6 0.670 0.957 0.308 1.935
7 0.673 0.964 0.304 1.941
8 0.685 0.973 0.203 1.861
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.16 15.74 1.15 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 163.511
User time (sec): 162.691
System time (sec): 0.820
Elapsed time (sec): 163.626
Maximum memory used (kb): 885820.
Average memory used (kb): N/A
Minor page faults: 163781
Major page faults: 0
Voluntary context switches: 2992