./iterations/neb0_image01_iter82_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:18:04
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 0.241 0.473- 6 1.64 5 1.64
2 0.552 0.475 0.367- 6 1.64 8 1.64
3 0.331 0.380 0.659- 5 1.64 7 1.64
4 0.269 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.531 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.49
12 0.682 0.356 0.551- 6 1.49
13 0.120 0.489 0.747- 7 1.48
14 0.340 0.547 0.847- 7 1.49
15 0.388 0.670 0.345- 8 1.49
16 0.620 0.703 0.274- 8 1.49
17 0.566 0.690 0.510- 8 1.50
18 0.350 0.698 0.620- 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)
0.467834310 0.241482820 0.473115360
0.551520930 0.475415830 0.367224010
0.331395580 0.379765760 0.659134350
0.268796220 0.644447500 0.619660820
0.328351400 0.249090550 0.559709450
0.598344940 0.331654120 0.430202620
0.263515660 0.515392650 0.722715380
0.530529520 0.638309210 0.373644470
0.319672360 0.126039140 0.642649150
0.213345460 0.259743280 0.465765910
0.671332680 0.256645260 0.324805210
0.682357970 0.356294000 0.550851860
0.119506020 0.489161540 0.746899180
0.339715100 0.546837160 0.846646800
0.388338820 0.670209180 0.344540000
0.620086830 0.703112090 0.273691940
0.565830400 0.690431770 0.509995130
0.349611930 0.698486080 0.619806370
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)
0.46783431 0.24148282 0.47311536
0.55152093 0.47541583 0.36722401
0.33139558 0.37976576 0.65913435
0.26879622 0.64444750 0.61966082
0.32835140 0.24909055 0.55970945
0.59834494 0.33165412 0.43020262
0.26351566 0.51539265 0.72271538
0.53052952 0.63830921 0.37364447
0.31967236 0.12603914 0.64264915
0.21334546 0.25974328 0.46576591
0.67133268 0.25664526 0.32480521
0.68235797 0.35629400 0.55085186
0.11950602 0.48916154 0.74689918
0.33971510 0.54683716 0.84664680
0.38833882 0.67020918 0.34454000
0.62008683 0.70311209 0.27369194
0.56583040 0.69043177 0.50999513
0.34961193 0.69848608 0.61980637
position of ions in cartesian coordinates (Angst):
4.67834310 2.41482820 4.73115360
5.51520930 4.75415830 3.67224010
3.31395580 3.79765760 6.59134350
2.68796220 6.44447500 6.19660820
3.28351400 2.49090550 5.59709450
5.98344940 3.31654120 4.30202620
2.63515660 5.15392650 7.22715380
5.30529520 6.38309210 3.73644470
3.19672360 1.26039140 6.42649150
2.13345460 2.59743280 4.65765910
6.71332680 2.56645260 3.24805210
6.82357970 3.56294000 5.50851860
1.19506020 4.89161540 7.46899180
3.39715100 5.46837160 8.46646800
3.88338820 6.70209180 3.44540000
6.20086830 7.03112090 2.73691940
5.65830400 6.90431770 5.09995130
3.49611930 6.98486080 6.19806370
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4062 (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) : 0.3666750E+03 (-0.1429847E+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 = 874.45171058
-Hartree energ DENC = -2668.82919252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88418866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00617597
eigenvalues EBANDS = -271.55039239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.67495635 eV
energy without entropy = 366.68113232 energy(sigma->0) = 366.67701501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632337E+03 (-0.3498309E+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 = 874.45171058
-Hartree energ DENC = -2668.82919252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88418866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00243809
eigenvalues EBANDS = -634.79266922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44129358 eV
energy without entropy = 3.43885549 energy(sigma->0) = 3.44048089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9922539E+02 (-0.9888553E+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 = 874.45171058
-Hartree energ DENC = -2668.82919252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88418866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02016906
eigenvalues EBANDS = -734.03578605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.78409227 eV
energy without entropy = -95.80426134 energy(sigma->0) = -95.79081529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4417176E+01 (-0.4407919E+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 = 874.45171058
-Hartree energ DENC = -2668.82919252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88418866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02585938
eigenvalues EBANDS = -738.45865247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20126837 eV
energy without entropy = -100.22712775 energy(sigma->0) = -100.20988816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8727702E-01 (-0.8722640E-01)
number of electron 50.0000136 magnetization
augmentation part 2.6708952 magnetization
Broyden mixing:
rms(total) = 0.22227E+01 rms(broyden)= 0.22217E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2668.82919252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88418866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02542598
eigenvalues EBANDS = -738.54549609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28854539 eV
energy without entropy = -100.31397137 energy(sigma->0) = -100.29702072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8608486E+01 (-0.3114849E+01)
number of electron 50.0000119 magnetization
augmentation part 2.1073364 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01
rms(prec ) = 0.13012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2771.74373962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64195852
PAW double counting = 3106.48011486 -3044.89280164
entropy T*S EENTRO = 0.01801543
eigenvalues EBANDS = -632.27046842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68005909 eV
energy without entropy = -91.69807452 energy(sigma->0) = -91.68606423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8138036E+00 (-0.1814417E+00)
number of electron 50.0000117 magnetization
augmentation part 2.0215723 magnetization
Broyden mixing:
rms(total) = 0.48411E+00 rms(broyden)= 0.48404E+00
rms(prec ) = 0.59027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1358 1.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2797.82054784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72308821
PAW double counting = 4730.17678778 -4668.69860138
entropy T*S EENTRO = 0.01684937
eigenvalues EBANDS = -607.35069341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86625550 eV
energy without entropy = -90.88310486 energy(sigma->0) = -90.87187195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3811850E+00 (-0.5583028E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0443781 magnetization
Broyden mixing:
rms(total) = 0.16753E+00 rms(broyden)= 0.16751E+00
rms(prec ) = 0.22785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2070 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2812.90553962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96871459
PAW double counting = 5450.09961326 -5388.62438061
entropy T*S EENTRO = 0.01642880
eigenvalues EBANDS = -593.12676869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48507050 eV
energy without entropy = -90.50149930 energy(sigma->0) = -90.49054677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8463520E-01 (-0.1366944E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0477985 magnetization
Broyden mixing:
rms(total) = 0.42901E-01 rms(broyden)= 0.42878E-01
rms(prec ) = 0.85059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
2.3674 1.1094 1.1094 1.4781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2828.91401486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99835674
PAW double counting = 5759.33084147 -5697.91081779
entropy T*S EENTRO = 0.01620011
eigenvalues EBANDS = -578.00786274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40043530 eV
energy without entropy = -90.41663541 energy(sigma->0) = -90.40583534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5519159E-02 (-0.4585928E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0367921 magnetization
Broyden mixing:
rms(total) = 0.31679E-01 rms(broyden)= 0.31666E-01
rms(prec ) = 0.53924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
2.2777 2.2777 0.9014 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2837.59659692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36217343
PAW double counting = 5794.15852869 -5732.75280629
entropy T*S EENTRO = 0.01592985
eigenvalues EBANDS = -569.66900667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39491615 eV
energy without entropy = -90.41084600 energy(sigma->0) = -90.40022610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3752814E-02 (-0.6646489E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0386547 magnetization
Broyden mixing:
rms(total) = 0.14835E-01 rms(broyden)= 0.14834E-01
rms(prec ) = 0.33108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
2.6826 1.9555 1.0613 1.1134 1.2285 1.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2838.72804070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32219638
PAW double counting = 5744.19348336 -5682.75656592
entropy T*S EENTRO = 0.01579883
eigenvalues EBANDS = -568.53240268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39866896 eV
energy without entropy = -90.41446779 energy(sigma->0) = -90.40393523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3553203E-02 (-0.7198650E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0433615 magnetization
Broyden mixing:
rms(total) = 0.12784E-01 rms(broyden)= 0.12773E-01
rms(prec ) = 0.23028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.6268 2.6268 0.9560 1.1324 1.1324 1.0979 1.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2841.06518432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38729894
PAW double counting = 5739.80297395 -5678.35163162
entropy T*S EENTRO = 0.01569201
eigenvalues EBANDS = -566.27823291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40222216 eV
energy without entropy = -90.41791418 energy(sigma->0) = -90.40745283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2801400E-02 (-0.1344776E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0425617 magnetization
Broyden mixing:
rms(total) = 0.78023E-02 rms(broyden)= 0.78015E-02
rms(prec ) = 0.14722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
3.4307 2.5129 2.0468 0.9257 1.0865 1.0865 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2841.96530032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37268834
PAW double counting = 5719.88770916 -5658.43335793
entropy T*S EENTRO = 0.01567973
eigenvalues EBANDS = -565.36930431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40502356 eV
energy without entropy = -90.42070329 energy(sigma->0) = -90.41025014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2869661E-02 (-0.1561684E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0408358 magnetization
Broyden mixing:
rms(total) = 0.60207E-02 rms(broyden)= 0.60169E-02
rms(prec ) = 0.94699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7255
4.4204 2.5582 2.2853 1.1430 1.1430 1.0860 0.9070 0.9931 0.9931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2843.41188705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40940578
PAW double counting = 5731.86516369 -5670.41229050
entropy T*S EENTRO = 0.01563055
eigenvalues EBANDS = -563.96077747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40789322 eV
energy without entropy = -90.42352377 energy(sigma->0) = -90.41310341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2217201E-02 (-0.4386600E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0398023 magnetization
Broyden mixing:
rms(total) = 0.45308E-02 rms(broyden)= 0.45294E-02
rms(prec ) = 0.65836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7569
5.0929 2.6581 2.3481 1.0625 1.0625 1.3706 1.0732 1.0732 0.9137 0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2843.91860784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42150762
PAW double counting = 5736.03523461 -5674.58525022
entropy T*S EENTRO = 0.01559280
eigenvalues EBANDS = -563.46544917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41011043 eV
energy without entropy = -90.42570323 energy(sigma->0) = -90.41530803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1198567E-02 (-0.6669995E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0415497 magnetization
Broyden mixing:
rms(total) = 0.34599E-02 rms(broyden)= 0.34560E-02
rms(prec ) = 0.48525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8464
5.7702 2.9590 2.6455 1.7088 1.0017 1.0017 1.1361 1.1361 1.0400 1.0400
0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2843.88708763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41068389
PAW double counting = 5731.59148346 -5670.13752010
entropy T*S EENTRO = 0.01557863
eigenvalues EBANDS = -563.49130902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41130899 eV
energy without entropy = -90.42688763 energy(sigma->0) = -90.41650187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.8915395E-03 (-0.1927061E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0415800 magnetization
Broyden mixing:
rms(total) = 0.19368E-02 rms(broyden)= 0.19361E-02
rms(prec ) = 0.24971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
6.4205 3.0465 2.4866 2.0193 0.9858 0.9858 1.1278 1.1278 1.0113 1.0113
0.9523 0.8197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2843.95623602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40973235
PAW double counting = 5733.19394220 -5671.74011769
entropy T*S EENTRO = 0.01558870
eigenvalues EBANDS = -563.42197183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41220053 eV
energy without entropy = -90.42778923 energy(sigma->0) = -90.41739676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1627041E-03 (-0.3753108E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0416397 magnetization
Broyden mixing:
rms(total) = 0.14248E-02 rms(broyden)= 0.14245E-02
rms(prec ) = 0.18767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8876
6.5618 3.3153 2.4746 2.4746 1.5704 0.9829 0.9829 1.1303 1.1303 1.0723
1.0723 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2843.89327110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40570286
PAW double counting = 5732.16733057 -5670.71284579
entropy T*S EENTRO = 0.01558461
eigenvalues EBANDS = -563.48172617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41236324 eV
energy without entropy = -90.42794785 energy(sigma->0) = -90.41755811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2576547E-03 (-0.5774793E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0411905 magnetization
Broyden mixing:
rms(total) = 0.43358E-03 rms(broyden)= 0.43243E-03
rms(prec ) = 0.61977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9199
7.2846 4.0039 2.6438 2.3471 1.6449 0.9726 0.9726 1.1122 1.1122 1.0673
1.0673 0.9357 0.8568 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2843.91126011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40702863
PAW double counting = 5734.16803017 -5672.71398999
entropy T*S EENTRO = 0.01557946
eigenvalues EBANDS = -563.46487083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41262089 eV
energy without entropy = -90.42820035 energy(sigma->0) = -90.41781404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3213599E-04 (-0.4637266E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0411536 magnetization
Broyden mixing:
rms(total) = 0.50631E-03 rms(broyden)= 0.50620E-03
rms(prec ) = 0.64599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
7.4574 4.1565 2.6869 2.2253 2.0108 0.9979 0.9979 1.1315 1.1315 1.1742
1.1742 0.9932 0.9932 0.9353 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2843.90593951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40686614
PAW double counting = 5734.23211350 -5672.77817785
entropy T*S EENTRO = 0.01557940
eigenvalues EBANDS = -563.46995648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41265303 eV
energy without entropy = -90.42823243 energy(sigma->0) = -90.41784616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.4236968E-04 (-0.4720670E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0411519 magnetization
Broyden mixing:
rms(total) = 0.30312E-03 rms(broyden)= 0.30304E-03
rms(prec ) = 0.38679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9795
7.7605 4.7207 2.8528 2.6306 2.0367 1.5162 0.9872 0.9872 1.1473 1.1473
1.1303 1.1303 0.9246 0.9246 0.8878 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2843.90436225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40714500
PAW double counting = 5733.78531046 -5672.33157374
entropy T*S EENTRO = 0.01557983
eigenvalues EBANDS = -563.47165647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41269540 eV
energy without entropy = -90.42827523 energy(sigma->0) = -90.41788867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1697328E-04 (-0.3955506E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0412286 magnetization
Broyden mixing:
rms(total) = 0.18998E-03 rms(broyden)= 0.18985E-03
rms(prec ) = 0.24007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9266
7.7922 4.7740 2.7688 2.7688 2.1051 1.7454 0.9913 0.9913 1.1056 1.1056
1.0990 1.0990 0.9247 0.9247 0.8944 0.8944 0.7676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2843.88936290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40633973
PAW double counting = 5733.17790064 -5671.72404203
entropy T*S EENTRO = 0.01557902
eigenvalues EBANDS = -563.48598860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41271237 eV
energy without entropy = -90.42829139 energy(sigma->0) = -90.41790538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2393110E-05 (-0.1173908E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0412286 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.45171058
-Hartree energ DENC = -2843.88849075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40625199
PAW double counting = 5733.10413036 -5671.65024084
entropy T*S EENTRO = 0.01557768
eigenvalues EBANDS = -563.48680497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41271476 eV
energy without entropy = -90.42829244 energy(sigma->0) = -90.41790732
--------------------------------------------------------------------------------------------------------
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 -79.6598 2 -79.7032 3 -79.6721 4 -79.6493 5 -93.1181
6 -93.0963 7 -92.9856 8 -92.8176 9 -39.6641 10 -39.6433
11 -39.6488 12 -39.6166 13 -39.6356 14 -39.6290 15 -39.7311
16 -39.7390 17 -39.8472 18 -43.9434
E-fermi : -5.7822 XC(G=0): -2.6512 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2210 2.00000
2 -24.0227 2.00000
3 -23.6738 2.00000
4 -23.3403 2.00000
5 -14.0713 2.00000
6 -13.4413 2.00000
7 -12.5836 2.00000
8 -11.5713 2.00000
9 -10.5551 2.00000
10 -9.7856 2.00000
11 -9.4477 2.00000
12 -9.3299 2.00000
13 -8.9929 2.00000
14 -8.6287 2.00000
15 -8.4636 2.00000
16 -8.2179 2.00000
17 -7.8889 2.00000
18 -7.7106 2.00000
19 -7.1001 2.00000
20 -6.9436 2.00000
21 -6.7183 2.00000
22 -6.5384 2.00000
23 -6.3403 2.00057
24 -6.1995 2.01199
25 -5.9461 1.98957
26 0.0049 0.00000
27 0.0258 0.00000
28 0.5598 0.00000
29 0.6370 0.00000
30 0.7245 0.00000
31 1.1372 0.00000
32 1.3858 0.00000
33 1.5153 0.00000
34 1.6300 0.00000
35 1.6998 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2215 2.00000
2 -24.0233 2.00000
3 -23.6742 2.00000
4 -23.3408 2.00000
5 -14.0716 2.00000
6 -13.4416 2.00000
7 -12.5841 2.00000
8 -11.5717 2.00000
9 -10.5546 2.00000
10 -9.7856 2.00000
11 -9.4498 2.00000
12 -9.3307 2.00000
13 -8.9929 2.00000
14 -8.6292 2.00000
15 -8.4635 2.00000
16 -8.2178 2.00000
17 -7.8900 2.00000
18 -7.7111 2.00000
19 -7.1027 2.00000
20 -6.9452 2.00000
21 -6.7191 2.00000
22 -6.5393 2.00000
23 -6.3424 2.00054
24 -6.1954 2.01285
25 -5.9499 1.99850
26 0.0367 0.00000
27 0.1323 0.00000
28 0.5591 0.00000
29 0.6719 0.00000
30 0.7726 0.00000
31 0.9415 0.00000
32 1.2791 0.00000
33 1.4524 0.00000
34 1.6603 0.00000
35 1.7052 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2215 2.00000
2 -24.0233 2.00000
3 -23.6741 2.00000
4 -23.3408 2.00000
5 -14.0711 2.00000
6 -13.4413 2.00000
7 -12.5856 2.00000
8 -11.5721 2.00000
9 -10.5525 2.00000
10 -9.7858 2.00000
11 -9.4478 2.00000
12 -9.3327 2.00000
13 -8.9926 2.00000
14 -8.6279 2.00000
15 -8.4678 2.00000
16 -8.2199 2.00000
17 -7.8921 2.00000
18 -7.7105 2.00000
19 -7.0991 2.00000
20 -6.9454 2.00000
21 -6.7170 2.00000
22 -6.5419 2.00000
23 -6.3380 2.00061
24 -6.2000 2.01188
25 -5.9405 1.97549
26 0.0050 0.00000
27 0.0492 0.00000
28 0.5101 0.00000
29 0.6634 0.00000
30 0.9486 0.00000
31 0.9818 0.00000
32 1.1219 0.00000
33 1.5079 0.00000
34 1.5706 0.00000
35 1.7121 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2216 2.00000
2 -24.0232 2.00000
3 -23.6742 2.00000
4 -23.3407 2.00000
5 -14.0717 2.00000
6 -13.4414 2.00000
7 -12.5841 2.00000
8 -11.5721 2.00000
9 -10.5548 2.00000
10 -9.7863 2.00000
11 -9.4493 2.00000
12 -9.3303 2.00000
13 -8.9924 2.00000
14 -8.6283 2.00000
15 -8.4640 2.00000
16 -8.2188 2.00000
17 -7.8899 2.00000
18 -7.7114 2.00000
19 -7.1021 2.00000
20 -6.9421 2.00000
21 -6.7186 2.00000
22 -6.5394 2.00000
23 -6.3423 2.00055
24 -6.2004 2.01180
25 -5.9472 1.99227
26 0.0389 0.00000
27 0.1370 0.00000
28 0.4815 0.00000
29 0.6936 0.00000
30 0.7688 0.00000
31 1.0131 0.00000
32 1.2353 0.00000
33 1.4355 0.00000
34 1.5916 0.00000
35 1.7159 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2215 2.00000
2 -24.0233 2.00000
3 -23.6742 2.00000
4 -23.3407 2.00000
5 -14.0711 2.00000
6 -13.4413 2.00000
7 -12.5857 2.00000
8 -11.5718 2.00000
9 -10.5518 2.00000
10 -9.7854 2.00000
11 -9.4494 2.00000
12 -9.3329 2.00000
13 -8.9920 2.00000
14 -8.6277 2.00000
15 -8.4674 2.00000
16 -8.2191 2.00000
17 -7.8926 2.00000
18 -7.7104 2.00000
19 -7.1010 2.00000
20 -6.9461 2.00000
21 -6.7168 2.00000
22 -6.5422 2.00000
23 -6.3394 2.00059
24 -6.1950 2.01295
25 -5.9437 1.98379
26 0.0309 0.00000
27 0.1228 0.00000
28 0.5851 0.00000
29 0.7165 0.00000
30 0.8386 0.00000
31 1.0301 0.00000
32 1.2005 0.00000
33 1.3015 0.00000
34 1.5437 0.00000
35 1.5651 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2214 2.00000
2 -24.0232 2.00000
3 -23.6742 2.00000
4 -23.3409 2.00000
5 -14.0712 2.00000
6 -13.4411 2.00000
7 -12.5858 2.00000
8 -11.5722 2.00000
9 -10.5520 2.00000
10 -9.7863 2.00000
11 -9.4488 2.00000
12 -9.3326 2.00000
13 -8.9916 2.00000
14 -8.6270 2.00000
15 -8.4679 2.00000
16 -8.2202 2.00000
17 -7.8926 2.00000
18 -7.7108 2.00000
19 -7.1002 2.00000
20 -6.9432 2.00000
21 -6.7165 2.00000
22 -6.5424 2.00000
23 -6.3392 2.00059
24 -6.2000 2.01188
25 -5.9403 1.97513
26 0.0767 0.00000
27 0.0957 0.00000
28 0.5024 0.00000
29 0.7017 0.00000
30 0.8225 0.00000
31 1.0305 0.00000
32 1.1571 0.00000
33 1.3668 0.00000
34 1.4967 0.00000
35 1.7365 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2214 2.00000
2 -24.0232 2.00000
3 -23.6741 2.00000
4 -23.3408 2.00000
5 -14.0716 2.00000
6 -13.4414 2.00000
7 -12.5843 2.00000
8 -11.5719 2.00000
9 -10.5541 2.00000
10 -9.7858 2.00000
11 -9.4508 2.00000
12 -9.3306 2.00000
13 -8.9919 2.00000
14 -8.6282 2.00000
15 -8.4635 2.00000
16 -8.2181 2.00000
17 -7.8905 2.00000
18 -7.7113 2.00000
19 -7.1039 2.00000
20 -6.9430 2.00000
21 -6.7182 2.00000
22 -6.5399 2.00000
23 -6.3437 2.00053
24 -6.1953 2.01287
25 -5.9501 1.99894
26 0.0496 0.00000
27 0.2277 0.00000
28 0.6058 0.00000
29 0.6776 0.00000
30 0.8267 0.00000
31 0.9747 0.00000
32 1.2011 0.00000
33 1.2973 0.00000
34 1.4382 0.00000
35 1.5913 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2211 2.00000
2 -24.0228 2.00000
3 -23.6738 2.00000
4 -23.3404 2.00000
5 -14.0710 2.00000
6 -13.4409 2.00000
7 -12.5856 2.00000
8 -11.5716 2.00000
9 -10.5511 2.00000
10 -9.7854 2.00000
11 -9.4501 2.00000
12 -9.3326 2.00000
13 -8.9906 2.00000
14 -8.6264 2.00000
15 -8.4669 2.00000
16 -8.2191 2.00000
17 -7.8927 2.00000
18 -7.7101 2.00000
19 -7.1016 2.00000
20 -6.9434 2.00000
21 -6.7156 2.00000
22 -6.5425 2.00000
23 -6.3400 2.00058
24 -6.1944 2.01307
25 -5.9432 1.98245
26 0.0831 0.00000
27 0.1731 0.00000
28 0.5806 0.00000
29 0.6479 0.00000
30 0.9369 0.00000
31 1.1082 0.00000
32 1.1703 0.00000
33 1.3075 0.00000
34 1.5026 0.00000
35 1.5667 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
13.674 -16.754 -0.046 -0.021 0.005 0.058 0.026 -0.006
-16.754 20.558 0.059 0.027 -0.006 -0.074 -0.034 0.007
-0.046 0.059 -10.245 0.011 -0.036 12.654 -0.015 0.048
-0.021 0.027 0.011 -10.245 0.060 -0.015 12.655 -0.081
0.005 -0.006 -0.036 0.060 -10.340 0.048 -0.081 12.782
0.058 -0.074 12.654 -0.015 0.048 -15.550 0.020 -0.065
0.026 -0.034 -0.015 12.655 -0.081 0.020 -15.550 0.108
-0.006 0.007 0.048 -0.081 12.782 -0.065 0.108 -15.721
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.161 0.072 -0.015 0.065 0.029 -0.006
0.572 0.140 0.150 0.068 -0.014 0.030 0.013 -0.003
0.161 0.150 2.271 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.286 -0.119 -0.015 0.285 -0.083
-0.015 -0.014 0.072 -0.119 2.459 0.050 -0.083 0.412
0.065 0.030 0.282 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.083 0.412 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 6.11015 991.33605 -122.99653 -59.47127 -30.43791 -581.33392
Hartree 738.42146 1409.34451 696.13968 -60.28271 -15.67968 -424.63982
E(xc) -204.18191 -203.49231 -204.47924 0.07073 -0.00381 -0.28429
Local -1321.13568 -2952.85677 -1170.30212 127.80624 44.69000 995.30176
n-local 17.30019 16.57665 15.85297 0.58312 -0.58738 -0.26675
augment 6.99342 6.41498 8.30757 -0.63524 0.15041 0.38099
Kinetic 746.04960 722.21541 767.08103 -8.10289 1.65695 10.67131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9097246 -2.9284193 -2.8635920 -0.0320169 -0.2114343 -0.1707222
in kB -4.6618948 -4.6918470 -4.5879822 -0.0512967 -0.3387553 -0.2735272
external PRESSURE = -4.6472413 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
-----------------------------------------------------------------------------------------------
-.322E+02 0.185E+03 0.614E+02 0.340E+02 -.204E+03 -.700E+02 -.186E+01 0.189E+02 0.855E+01 -.293E-04 -.307E-03 0.276E-03
-.585E+02 -.430E+02 0.135E+03 0.535E+02 0.388E+02 -.149E+03 0.505E+01 0.423E+01 0.142E+02 0.362E-03 0.280E-03 -.328E-05
0.139E+02 0.480E+02 -.126E+03 -.275E+00 -.488E+02 0.133E+03 -.136E+02 0.775E+00 -.757E+01 -.523E-03 -.374E-03 0.111E-03
0.111E+03 -.155E+03 0.265E+02 -.144E+03 0.159E+03 -.465E+02 0.327E+02 -.333E+01 0.200E+02 -.508E-03 0.617E-03 0.272E-03
0.116E+03 0.132E+03 -.162E+01 -.119E+03 -.134E+03 0.136E+01 0.282E+01 0.219E+01 0.282E+00 -.559E-03 -.676E-03 0.519E-04
-.163E+03 0.640E+02 0.191E+02 0.166E+03 -.649E+02 -.184E+02 -.351E+01 0.855E+00 -.657E+00 0.657E-03 -.456E-03 0.209E-03
0.795E+02 -.261E+02 -.147E+03 -.810E+02 0.274E+02 0.150E+03 0.149E+01 -.143E+01 -.292E+01 -.391E-03 0.869E-03 0.139E-03
-.210E+02 -.145E+03 0.440E+02 0.204E+02 0.148E+03 -.442E+02 0.734E+00 -.326E+01 0.208E+00 -.116E-03 0.904E-03 0.262E-04
0.118E+02 0.426E+02 -.253E+02 -.120E+02 -.453E+02 0.271E+02 0.186E+00 0.263E+01 -.178E+01 -.649E-04 -.733E-04 0.176E-04
0.443E+02 0.125E+02 0.284E+02 -.467E+02 -.123E+02 -.304E+02 0.244E+01 -.224E+00 0.200E+01 -.383E-04 -.622E-04 0.657E-04
-.336E+02 0.269E+02 0.330E+02 0.352E+02 -.285E+02 -.352E+02 -.157E+01 0.162E+01 0.228E+01 0.545E-04 -.687E-04 -.479E-05
-.419E+02 0.129E+01 -.318E+02 0.437E+02 -.779E+00 0.343E+02 -.177E+01 -.511E+00 -.255E+01 0.729E-04 -.340E-04 0.398E-04
0.479E+02 0.351E+01 -.210E+02 -.510E+02 -.403E+01 0.215E+02 0.311E+01 0.557E+00 -.524E+00 -.280E-04 0.247E-04 0.271E-04
-.129E+02 -.124E+02 -.466E+02 0.145E+02 0.131E+02 0.493E+02 -.161E+01 -.658E+00 -.263E+01 -.175E-04 0.605E-04 0.564E-04
0.300E+02 -.233E+02 0.232E+02 -.331E+02 0.240E+02 -.238E+02 0.305E+01 -.660E+00 0.605E+00 0.519E-04 0.849E-04 0.118E-04
-.246E+02 -.266E+02 0.288E+02 0.265E+02 0.279E+02 -.309E+02 -.188E+01 -.136E+01 0.210E+01 -.412E-04 0.689E-04 0.111E-04
-.216E+02 -.290E+02 -.243E+02 0.223E+02 0.300E+02 0.270E+02 -.771E+00 -.105E+01 -.269E+01 -.363E-04 0.778E-04 -.205E-04
-.643E+02 -.699E+02 -.526E+01 0.710E+02 0.746E+02 0.507E+01 -.674E+01 -.475E+01 0.154E+00 -.328E-03 -.108E-03 0.347E-04
-----------------------------------------------------------------------------------------------
-.183E+02 -.145E+02 -.291E+02 -.284E-13 -.284E-13 0.853E-13 0.182E+02 0.145E+02 0.291E+02 -.148E-02 0.828E-03 0.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67834 2.41483 4.73115 -0.024770 0.001196 -0.000514
5.51521 4.75416 3.67224 0.015006 -0.010235 -0.021833
3.31396 3.79766 6.59134 0.039067 -0.018155 -0.013679
2.68796 6.44447 6.19661 0.043428 0.038316 0.011403
3.28351 2.49091 5.59709 -0.010740 0.034422 0.021606
5.98345 3.31654 4.30203 0.012932 0.016975 0.004630
2.63516 5.15393 7.22715 -0.024388 -0.040570 0.050332
5.30530 6.38309 3.73644 0.065114 0.007126 -0.008785
3.19672 1.26039 6.42649 0.008690 -0.016270 0.001223
2.13345 2.59743 4.65766 -0.004204 -0.005107 -0.017216
6.71333 2.56645 3.24805 -0.011723 -0.011930 0.023836
6.82358 3.56294 5.50852 0.021782 0.001122 -0.007130
1.19506 4.89162 7.46899 -0.037777 0.028565 0.011747
3.39715 5.46837 8.46647 -0.005476 -0.024822 0.034782
3.88339 6.70209 3.44540 -0.022471 0.034905 -0.037790
6.20087 7.03112 2.73692 0.000865 0.011416 -0.002809
5.65830 6.90432 5.09995 -0.030638 -0.017488 -0.014542
3.49612 6.98486 6.19806 -0.034698 -0.029467 -0.035261
-----------------------------------------------------------------------------------
total drift: -0.012626 0.017681 0.003226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4127147628 eV
energy without entropy= -90.4282924434 energy(sigma->0) = -90.41790732
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.214
2 1.232 2.981 0.005 4.217
3 1.234 2.978 0.004 4.217
4 1.246 2.943 0.011 4.200
5 0.671 0.957 0.306 1.934
6 0.671 0.958 0.309 1.937
7 0.674 0.963 0.302 1.939
8 0.687 0.978 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.634
User time (sec): 160.471
System time (sec): 1.164
Elapsed time (sec): 161.802
Maximum memory used (kb): 896828.
Average memory used (kb): N/A
Minor page faults: 139632
Major page faults: 0
Voluntary context switches: 3763