iterations/neb0_image01_iter87_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 00:32:04
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 0.242 0.473- 5 1.64 6 1.64
2 0.552 0.475 0.367- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.65
4 0.269 0.644 0.620- 18 0.98 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 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.531 0.638 0.373- 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 1.48
12 0.682 0.356 0.551- 6 1.49
13 0.119 0.489 0.747- 7 1.48
14 0.339 0.547 0.847- 7 1.49
15 0.389 0.671 0.344- 8 1.49
16 0.620 0.703 0.274- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.350 0.698 0.619- 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)
0.467698270 0.241845790 0.473260650
0.551673500 0.475428680 0.366899850
0.331504870 0.379811320 0.659235020
0.268668660 0.644213870 0.620196500
0.328285430 0.249275230 0.559907060
0.598303830 0.331776360 0.430152110
0.263123820 0.515287070 0.723082120
0.530808860 0.638402800 0.373294880
0.319797240 0.126029840 0.642771420
0.213361850 0.259627040 0.465656790
0.671289930 0.256519310 0.325084090
0.682476600 0.356308930 0.550612700
0.118992630 0.489112950 0.747215150
0.339372020 0.546899200 0.846794840
0.388699800 0.670535130 0.344062070
0.620393960 0.703315330 0.273532860
0.565498360 0.690206090 0.509862170
0.350136530 0.697923000 0.619437710
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)
0.46769827 0.24184579 0.47326065
0.55167350 0.47542868 0.36689985
0.33150487 0.37981132 0.65923502
0.26866866 0.64421387 0.62019650
0.32828543 0.24927523 0.55990706
0.59830383 0.33177636 0.43015211
0.26312382 0.51528707 0.72308212
0.53080886 0.63840280 0.37329488
0.31979724 0.12602984 0.64277142
0.21336185 0.25962704 0.46565679
0.67128993 0.25651931 0.32508409
0.68247660 0.35630893 0.55061270
0.11899263 0.48911295 0.74721515
0.33937202 0.54689920 0.84679484
0.38869980 0.67053513 0.34406207
0.62039396 0.70331533 0.27353286
0.56549836 0.69020609 0.50986217
0.35013653 0.69792300 0.61943771
position of ions in cartesian coordinates (Angst):
4.67698270 2.41845790 4.73260650
5.51673500 4.75428680 3.66899850
3.31504870 3.79811320 6.59235020
2.68668660 6.44213870 6.20196500
3.28285430 2.49275230 5.59907060
5.98303830 3.31776360 4.30152110
2.63123820 5.15287070 7.23082120
5.30808860 6.38402800 3.73294880
3.19797240 1.26029840 6.42771420
2.13361850 2.59627040 4.65656790
6.71289930 2.56519310 3.25084090
6.82476600 3.56308930 5.50612700
1.18992630 4.89112950 7.47215150
3.39372020 5.46899200 8.46794840
3.88699800 6.70535130 3.44062070
6.20393960 7.03315330 2.73532860
5.65498360 6.90206090 5.09862170
3.50136530 6.97923000 6.19437710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4066 (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) : 0.3666225E+03 (-0.1429793E+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 = 873.87454559
-Hartree energ DENC = -2668.32973784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88120175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00645891
eigenvalues EBANDS = -271.52183458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.62253399 eV
energy without entropy = 366.62899291 energy(sigma->0) = 366.62468697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631838E+03 (-0.3498023E+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 = 873.87454559
-Hartree energ DENC = -2668.32973784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88120175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00244543
eigenvalues EBANDS = -634.71449059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43878233 eV
energy without entropy = 3.43633690 energy(sigma->0) = 3.43796719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9921944E+02 (-0.9887954E+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 = 873.87454559
-Hartree energ DENC = -2668.32973784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88120175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01997326
eigenvalues EBANDS = -733.95145369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.78065294 eV
energy without entropy = -95.80062620 energy(sigma->0) = -95.78731069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4418947E+01 (-0.4409790E+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 = 873.87454559
-Hartree energ DENC = -2668.32973784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88120175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02564838
eigenvalues EBANDS = -738.37607553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19959966 eV
energy without entropy = -100.22524804 energy(sigma->0) = -100.20814912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8765507E-01 (-0.8760252E-01)
number of electron 50.0000116 magnetization
augmentation part 2.6702837 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27327E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2668.32973784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88120175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02522058
eigenvalues EBANDS = -738.46330280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28725473 eV
energy without entropy = -100.31247532 energy(sigma->0) = -100.29566160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8606067E+01 (-0.3113251E+01)
number of electron 50.0000101 magnetization
augmentation part 2.1068777 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11680E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2771.23870858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63731281
PAW double counting = 3107.36574657 -3045.77842616
entropy T*S EENTRO = 0.01781870
eigenvalues EBANDS = -632.19462821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68118808 eV
energy without entropy = -91.69900678 energy(sigma->0) = -91.68712765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8142562E+00 (-0.1816382E+00)
number of electron 50.0000100 magnetization
augmentation part 2.0211789 magnetization
Broyden mixing:
rms(total) = 0.48415E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.59028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
1.1358 1.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2797.32022267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71851598
PAW double counting = 4732.32123887 -4670.84316806
entropy T*S EENTRO = 0.01653896
eigenvalues EBANDS = -607.26953177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86693189 eV
energy without entropy = -90.88347085 energy(sigma->0) = -90.87244488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3810901E+00 (-0.5595265E-01)
number of electron 50.0000100 magnetization
augmentation part 2.0441013 magnetization
Broyden mixing:
rms(total) = 0.16735E+00 rms(broyden)= 0.16734E+00
rms(prec ) = 0.22766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2073 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2812.41153512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96439918
PAW double counting = 5453.61336003 -5392.13830787
entropy T*S EENTRO = 0.01603778
eigenvalues EBANDS = -593.03949264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48584184 eV
energy without entropy = -90.50187962 energy(sigma->0) = -90.49118777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8452864E-01 (-0.1363957E-01)
number of electron 50.0000100 magnetization
augmentation part 2.0474094 magnetization
Broyden mixing:
rms(total) = 0.42881E-01 rms(broyden)= 0.42858E-01
rms(prec ) = 0.85037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
2.3665 1.1087 1.1087 1.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2828.42089865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99359901
PAW double counting = 5763.25022585 -5701.83070453
entropy T*S EENTRO = 0.01577277
eigenvalues EBANDS = -577.91900444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40131320 eV
energy without entropy = -90.41708598 energy(sigma->0) = -90.40657079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5481619E-02 (-0.4565553E-02)
number of electron 50.0000100 magnetization
augmentation part 2.0364524 magnetization
Broyden mixing:
rms(total) = 0.31586E-01 rms(broyden)= 0.31573E-01
rms(prec ) = 0.53861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
2.2794 2.2794 0.9038 1.1137 1.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2837.08073291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35609797
PAW double counting = 5797.95139270 -5736.54592729
entropy T*S EENTRO = 0.01551430
eigenvalues EBANDS = -569.60187313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39583158 eV
energy without entropy = -90.41134588 energy(sigma->0) = -90.40100302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3769156E-02 (-0.6602554E-03)
number of electron 50.0000100 magnetization
augmentation part 2.0383723 magnetization
Broyden mixing:
rms(total) = 0.14671E-01 rms(broyden)= 0.14670E-01
rms(prec ) = 0.32966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
2.6822 1.9589 1.0567 1.1229 1.2284 1.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2838.22082998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31623003
PAW double counting = 5747.96714205 -5686.53017690
entropy T*S EENTRO = 0.01538116
eigenvalues EBANDS = -568.45704388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39960074 eV
energy without entropy = -90.41498190 energy(sigma->0) = -90.40472779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3541698E-02 (-0.7032689E-03)
number of electron 50.0000100 magnetization
augmentation part 2.0429419 magnetization
Broyden mixing:
rms(total) = 0.12638E-01 rms(broyden)= 0.12627E-01
rms(prec ) = 0.22888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
2.6608 2.5894 0.9549 1.1314 1.1314 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2840.57728016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38230362
PAW double counting = 5743.74288031 -5682.29188075
entropy T*S EENTRO = 0.01526318
eigenvalues EBANDS = -566.18412542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40314244 eV
energy without entropy = -90.41840562 energy(sigma->0) = -90.40823016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2794843E-02 (-0.1299612E-03)
number of electron 50.0000100 magnetization
augmentation part 2.0422053 magnetization
Broyden mixing:
rms(total) = 0.77773E-02 rms(broyden)= 0.77765E-02
rms(prec ) = 0.14705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6614
3.4168 2.4941 2.0720 0.9292 1.0889 1.0889 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2841.46469034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36752807
PAW double counting = 5724.03285659 -5662.57874441
entropy T*S EENTRO = 0.01525651
eigenvalues EBANDS = -565.28784049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40593728 eV
energy without entropy = -90.42119379 energy(sigma->0) = -90.41102279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2899256E-02 (-0.1567284E-03)
number of electron 50.0000100 magnetization
augmentation part 2.0404678 magnetization
Broyden mixing:
rms(total) = 0.59648E-02 rms(broyden)= 0.59610E-02
rms(prec ) = 0.94070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7280
4.4319 2.5620 2.2843 1.1430 1.1430 1.0878 0.9086 0.9954 0.9954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2842.91905797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40438935
PAW double counting = 5736.02354024 -5674.57097606
entropy T*S EENTRO = 0.01521122
eigenvalues EBANDS = -563.87164010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40883654 eV
energy without entropy = -90.42404775 energy(sigma->0) = -90.41390694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2184325E-02 (-0.4286904E-04)
number of electron 50.0000100 magnetization
augmentation part 2.0394570 magnetization
Broyden mixing:
rms(total) = 0.44720E-02 rms(broyden)= 0.44706E-02
rms(prec ) = 0.65223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
5.0978 2.6589 2.3451 1.0639 1.0639 1.3649 1.0747 1.0747 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2843.40933475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41554330
PAW double counting = 5739.73196769 -5678.28216758
entropy T*S EENTRO = 0.01517073
eigenvalues EBANDS = -563.39189704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41102086 eV
energy without entropy = -90.42619159 energy(sigma->0) = -90.41607777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1201094E-02 (-0.6567906E-04)
number of electron 50.0000100 magnetization
augmentation part 2.0411612 magnetization
Broyden mixing:
rms(total) = 0.34348E-02 rms(broyden)= 0.34310E-02
rms(prec ) = 0.48287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
5.7994 2.9732 2.6407 1.7218 1.0028 1.0028 1.1351 1.1351 1.0395 1.0395
0.8732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2843.38441968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40516589
PAW double counting = 5735.40522072 -5673.95153060
entropy T*S EENTRO = 0.01515699
eigenvalues EBANDS = -563.41151206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41222196 eV
energy without entropy = -90.42737894 energy(sigma->0) = -90.41727429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.9003915E-03 (-0.1949958E-04)
number of electron 50.0000100 magnetization
augmentation part 2.0412133 magnetization
Broyden mixing:
rms(total) = 0.19288E-02 rms(broyden)= 0.19281E-02
rms(prec ) = 0.24859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8308
6.4078 3.0475 2.4914 2.0132 0.9847 0.9847 1.1270 1.1270 1.0052 1.0052
0.9509 0.8246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2843.45142090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40406389
PAW double counting = 5736.98933397 -5675.53573347
entropy T*S EENTRO = 0.01517023
eigenvalues EBANDS = -563.34423286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41312235 eV
energy without entropy = -90.42829257 energy(sigma->0) = -90.41817909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1578274E-03 (-0.3710861E-05)
number of electron 50.0000100 magnetization
augmentation part 2.0412699 magnetization
Broyden mixing:
rms(total) = 0.14347E-02 rms(broyden)= 0.14345E-02
rms(prec ) = 0.18874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8895
6.5652 3.3361 2.4741 2.4741 1.5709 0.9804 0.9804 1.1307 1.1307 1.0738
1.0738 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2843.39038378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40018656
PAW double counting = 5735.99838922 -5674.54414311
entropy T*S EENTRO = 0.01516612
eigenvalues EBANDS = -563.40219198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41328018 eV
energy without entropy = -90.42844629 energy(sigma->0) = -90.41833555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2564775E-03 (-0.5784336E-05)
number of electron 50.0000100 magnetization
augmentation part 2.0408209 magnetization
Broyden mixing:
rms(total) = 0.43397E-03 rms(broyden)= 0.43281E-03
rms(prec ) = 0.61887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9175
7.2814 3.9940 2.6407 2.3462 1.6355 0.9701 0.9701 1.1115 1.1115 1.0673
1.0673 0.9312 0.8590 0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2843.40759813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40149245
PAW double counting = 5738.00927087 -5676.55547637
entropy T*S EENTRO = 0.01516219
eigenvalues EBANDS = -563.38608445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41353665 eV
energy without entropy = -90.42869885 energy(sigma->0) = -90.41859072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3144889E-04 (-0.4605575E-06)
number of electron 50.0000100 magnetization
augmentation part 2.0407837 magnetization
Broyden mixing:
rms(total) = 0.50167E-03 rms(broyden)= 0.50156E-03
rms(prec ) = 0.64166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
7.4481 4.1474 2.6884 2.2526 1.9804 0.9951 0.9951 1.1351 1.1351 1.1738
1.1738 0.9960 0.9960 0.9336 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2843.40289913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40135255
PAW double counting = 5738.06163894 -5676.60795456
entropy T*S EENTRO = 0.01516192
eigenvalues EBANDS = -563.39056461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41356810 eV
energy without entropy = -90.42873002 energy(sigma->0) = -90.41862208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.4327709E-04 (-0.4862448E-06)
number of electron 50.0000100 magnetization
augmentation part 2.0407799 magnetization
Broyden mixing:
rms(total) = 0.29039E-03 rms(broyden)= 0.29031E-03
rms(prec ) = 0.37119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9752
7.7549 4.7115 2.8561 2.6226 2.0389 1.4711 0.9855 0.9855 1.1496 1.1496
1.1321 1.1321 0.9184 0.9184 0.8886 0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2843.40113266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40161489
PAW double counting = 5737.60844970 -5676.15497009
entropy T*S EENTRO = 0.01516194
eigenvalues EBANDS = -563.39243194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41361138 eV
energy without entropy = -90.42877332 energy(sigma->0) = -90.41866536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1638397E-04 (-0.3756163E-06)
number of electron 50.0000100 magnetization
augmentation part 2.0408527 magnetization
Broyden mixing:
rms(total) = 0.18894E-03 rms(broyden)= 0.18883E-03
rms(prec ) = 0.23885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9224
7.7918 4.7599 2.7607 2.7607 2.1138 1.7054 0.9884 0.9884 1.1030 1.1030
1.0925 1.0925 0.9224 0.9224 0.8951 0.8951 0.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2843.38710201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40086673
PAW double counting = 5737.05357736 -5675.59999046
entropy T*S EENTRO = 0.01516142
eigenvalues EBANDS = -563.40583758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41362776 eV
energy without entropy = -90.42878918 energy(sigma->0) = -90.41868157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2497058E-05 (-0.1004319E-06)
number of electron 50.0000100 magnetization
augmentation part 2.0408527 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87454559
-Hartree energ DENC = -2843.38652187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40079908
PAW double counting = 5736.97983183 -5675.52621927
entropy T*S EENTRO = 0.01516039
eigenvalues EBANDS = -563.40637721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41363026 eV
energy without entropy = -90.42879065 energy(sigma->0) = -90.41868372
--------------------------------------------------------------------------------------------------------
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 -79.6504 2 -79.7050 3 -79.6719 4 -79.6485 5 -93.1091
6 -93.0892 7 -92.9892 8 -92.8239 9 -39.6491 10 -39.6305
11 -39.6468 12 -39.6136 13 -39.6485 14 -39.6338 15 -39.7340
16 -39.7542 17 -39.8566 18 -43.9013
E-fermi : -5.7771 XC(G=0): -2.6514 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2147 2.00000
2 -24.0148 2.00000
3 -23.6716 2.00000
4 -23.3343 2.00000
5 -14.0688 2.00000
6 -13.4394 2.00000
7 -12.5838 2.00000
8 -11.5687 2.00000
9 -10.5580 2.00000
10 -9.7825 2.00000
11 -9.4457 2.00000
12 -9.3303 2.00000
13 -8.9923 2.00000
14 -8.6283 2.00000
15 -8.4616 2.00000
16 -8.2170 2.00000
17 -7.8887 2.00000
18 -7.7084 2.00000
19 -7.1021 2.00000
20 -6.9393 2.00000
21 -6.7156 2.00000
22 -6.5430 2.00000
23 -6.3403 2.00050
24 -6.2018 2.01051
25 -5.9416 1.99116
26 0.0026 0.00000
27 0.0230 0.00000
28 0.5586 0.00000
29 0.6354 0.00000
30 0.7253 0.00000
31 1.1356 0.00000
32 1.3858 0.00000
33 1.5194 0.00000
34 1.6304 0.00000
35 1.6938 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2152 2.00000
2 -24.0154 2.00000
3 -23.6721 2.00000
4 -23.3348 2.00000
5 -14.0690 2.00000
6 -13.4397 2.00000
7 -12.5843 2.00000
8 -11.5691 2.00000
9 -10.5575 2.00000
10 -9.7824 2.00000
11 -9.4478 2.00000
12 -9.3311 2.00000
13 -8.9923 2.00000
14 -8.6288 2.00000
15 -8.4614 2.00000
16 -8.2170 2.00000
17 -7.8898 2.00000
18 -7.7089 2.00000
19 -7.1046 2.00000
20 -6.9408 2.00000
21 -6.7163 2.00000
22 -6.5439 2.00000
23 -6.3424 2.00048
24 -6.1977 2.01129
25 -5.9454 1.99990
26 0.0340 0.00000
27 0.1274 0.00000
28 0.5598 0.00000
29 0.6733 0.00000
30 0.7720 0.00000
31 0.9419 0.00000
32 1.2821 0.00000
33 1.4513 0.00000
34 1.6597 0.00000
35 1.7004 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2152 2.00000
2 -24.0154 2.00000
3 -23.6720 2.00000
4 -23.3348 2.00000
5 -14.0686 2.00000
6 -13.4394 2.00000
7 -12.5858 2.00000
8 -11.5695 2.00000
9 -10.5554 2.00000
10 -9.7827 2.00000
11 -9.4458 2.00000
12 -9.3331 2.00000
13 -8.9920 2.00000
14 -8.6275 2.00000
15 -8.4657 2.00000
16 -8.2190 2.00000
17 -7.8919 2.00000
18 -7.7083 2.00000
19 -7.1011 2.00000
20 -6.9410 2.00000
21 -6.7145 2.00000
22 -6.5463 2.00000
23 -6.3379 2.00054
24 -6.2024 2.01041
25 -5.9360 1.97733
26 0.0011 0.00000
27 0.0473 0.00000
28 0.5100 0.00000
29 0.6658 0.00000
30 0.9507 0.00000
31 0.9805 0.00000
32 1.1189 0.00000
33 1.5006 0.00000
34 1.5725 0.00000
35 1.7111 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2152 2.00000
2 -24.0153 2.00000
3 -23.6721 2.00000
4 -23.3347 2.00000
5 -14.0691 2.00000
6 -13.4395 2.00000
7 -12.5843 2.00000
8 -11.5695 2.00000
9 -10.5577 2.00000
10 -9.7832 2.00000
11 -9.4473 2.00000
12 -9.3307 2.00000
13 -8.9918 2.00000
14 -8.6279 2.00000
15 -8.4620 2.00000
16 -8.2180 2.00000
17 -7.8897 2.00000
18 -7.7092 2.00000
19 -7.1040 2.00000
20 -6.9378 2.00000
21 -6.7159 2.00000
22 -6.5440 2.00000
23 -6.3423 2.00048
24 -6.2027 2.01034
25 -5.9427 1.99380
26 0.0367 0.00000
27 0.1328 0.00000
28 0.4812 0.00000
29 0.6952 0.00000
30 0.7676 0.00000
31 1.0107 0.00000
32 1.2370 0.00000
33 1.4281 0.00000
34 1.5969 0.00000
35 1.7139 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2152 2.00000
2 -24.0153 2.00000
3 -23.6721 2.00000
4 -23.3347 2.00000
5 -14.0685 2.00000
6 -13.4394 2.00000
7 -12.5859 2.00000
8 -11.5692 2.00000
9 -10.5547 2.00000
10 -9.7822 2.00000
11 -9.4475 2.00000
12 -9.3333 2.00000
13 -8.9914 2.00000
14 -8.6273 2.00000
15 -8.4653 2.00000
16 -8.2182 2.00000
17 -7.8924 2.00000
18 -7.7082 2.00000
19 -7.1031 2.00000
20 -6.9417 2.00000
21 -6.7143 2.00000
22 -6.5465 2.00000
23 -6.3394 2.00052
24 -6.1973 2.01138
25 -5.9392 1.98543
26 0.0272 0.00000
27 0.1193 0.00000
28 0.5884 0.00000
29 0.7153 0.00000
30 0.8386 0.00000
31 1.0319 0.00000
32 1.2008 0.00000
33 1.3012 0.00000
34 1.5410 0.00000
35 1.5683 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2151 2.00000
2 -24.0152 2.00000
3 -23.6721 2.00000
4 -23.3349 2.00000
5 -14.0686 2.00000
6 -13.4392 2.00000
7 -12.5860 2.00000
8 -11.5696 2.00000
9 -10.5550 2.00000
10 -9.7831 2.00000
11 -9.4469 2.00000
12 -9.3330 2.00000
13 -8.9910 2.00000
14 -8.6266 2.00000
15 -8.4658 2.00000
16 -8.2193 2.00000
17 -7.8924 2.00000
18 -7.7086 2.00000
19 -7.1021 2.00000
20 -6.9389 2.00000
21 -6.7140 2.00000
22 -6.5467 2.00000
23 -6.3392 2.00052
24 -6.2024 2.01041
25 -5.9359 1.97693
26 0.0729 0.00000
27 0.0934 0.00000
28 0.5020 0.00000
29 0.7054 0.00000
30 0.8217 0.00000
31 1.0295 0.00000
32 1.1527 0.00000
33 1.3673 0.00000
34 1.4942 0.00000
35 1.7374 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2151 2.00000
2 -24.0153 2.00000
3 -23.6720 2.00000
4 -23.3348 2.00000
5 -14.0691 2.00000
6 -13.4395 2.00000
7 -12.5845 2.00000
8 -11.5693 2.00000
9 -10.5570 2.00000
10 -9.7826 2.00000
11 -9.4488 2.00000
12 -9.3310 2.00000
13 -8.9913 2.00000
14 -8.6278 2.00000
15 -8.4615 2.00000
16 -8.2173 2.00000
17 -7.8903 2.00000
18 -7.7091 2.00000
19 -7.1058 2.00000
20 -6.9387 2.00000
21 -6.7154 2.00000
22 -6.5444 2.00000
23 -6.3438 2.00046
24 -6.1977 2.01130
25 -5.9456 2.00028
26 0.0468 0.00000
27 0.2220 0.00000
28 0.6078 0.00000
29 0.6775 0.00000
30 0.8267 0.00000
31 0.9749 0.00000
32 1.2021 0.00000
33 1.2973 0.00000
34 1.4395 0.00000
35 1.5855 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2148 2.00000
2 -24.0149 2.00000
3 -23.6717 2.00000
4 -23.3344 2.00000
5 -14.0684 2.00000
6 -13.4390 2.00000
7 -12.5857 2.00000
8 -11.5690 2.00000
9 -10.5540 2.00000
10 -9.7822 2.00000
11 -9.4482 2.00000
12 -9.3330 2.00000
13 -8.9900 2.00000
14 -8.6260 2.00000
15 -8.4648 2.00000
16 -8.2182 2.00000
17 -7.8925 2.00000
18 -7.7080 2.00000
19 -7.1036 2.00000
20 -6.9390 2.00000
21 -6.7131 2.00000
22 -6.5468 2.00000
23 -6.3401 2.00051
24 -6.1968 2.01149
25 -5.9387 1.98403
26 0.0792 0.00000
27 0.1697 0.00000
28 0.5836 0.00000
29 0.6476 0.00000
30 0.9374 0.00000
31 1.1085 0.00000
32 1.1688 0.00000
33 1.3070 0.00000
34 1.4994 0.00000
35 1.5641 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
13.673 -16.752 -0.046 -0.021 0.004 0.058 0.026 -0.006
-16.752 20.556 0.058 0.027 -0.006 -0.074 -0.033 0.007
-0.046 0.058 -10.242 0.011 -0.036 12.651 -0.015 0.048
-0.021 0.027 0.011 -10.243 0.060 -0.015 12.652 -0.081
0.004 -0.006 -0.036 0.060 -10.338 0.048 -0.081 12.779
0.058 -0.074 12.651 -0.015 0.048 -15.545 0.020 -0.065
0.026 -0.033 -0.015 12.652 -0.081 0.020 -15.547 0.109
-0.006 0.007 0.048 -0.081 12.779 -0.065 0.109 -15.717
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.160 0.072 -0.015 0.065 0.029 -0.006
0.572 0.140 0.149 0.068 -0.014 0.030 0.013 -0.003
0.160 0.149 2.271 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.285 -0.083
-0.015 -0.014 0.072 -0.120 2.460 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 6.61715 987.84200 -120.58667 -59.35476 -31.29803 -582.54978
Hartree 738.53218 1407.13711 697.73197 -60.21134 -15.82120 -424.93238
E(xc) -204.17257 -203.49212 -204.47695 0.06936 -0.00679 -0.28821
Local -1321.66999 -2947.42735 -1174.21794 127.50855 45.53637 996.57834
n-local 17.33879 16.59762 15.93157 0.62721 -0.59823 -0.27905
augment 6.98157 6.42938 8.30117 -0.63412 0.15855 0.39539
Kinetic 745.79802 722.43020 767.02753 -8.10816 1.81749 10.93549
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0417910 -2.9500925 -2.7562665 -0.1032530 -0.2118453 -0.1402084
in kB -4.8734885 -4.7265714 -4.4160278 -0.1654297 -0.3394138 -0.2246387
external PRESSURE = -4.6720292 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.185E+03 0.614E+02 0.339E+02 -.204E+03 -.699E+02 -.182E+01 0.188E+02 0.852E+01 -.280E-04 -.375E-03 0.244E-03
-.584E+02 -.431E+02 0.135E+03 0.534E+02 0.389E+02 -.149E+03 0.505E+01 0.424E+01 0.142E+02 0.353E-03 0.264E-03 -.699E-04
0.136E+02 0.476E+02 -.126E+03 0.125E+00 -.482E+02 0.133E+03 -.137E+02 0.611E+00 -.754E+01 -.484E-03 -.396E-03 0.111E-03
0.111E+03 -.156E+03 0.262E+02 -.143E+03 0.160E+03 -.459E+02 0.326E+02 -.366E+01 0.197E+02 -.563E-03 0.632E-03 0.265E-03
0.117E+03 0.132E+03 -.158E+01 -.119E+03 -.134E+03 0.132E+01 0.276E+01 0.211E+01 0.257E+00 -.505E-03 -.668E-03 0.341E-04
-.162E+03 0.641E+02 0.190E+02 0.166E+03 -.650E+02 -.184E+02 -.355E+01 0.868E+00 -.650E+00 0.573E-03 -.383E-03 0.169E-03
0.800E+02 -.252E+02 -.147E+03 -.815E+02 0.267E+02 0.150E+03 0.142E+01 -.160E+01 -.289E+01 -.384E-03 0.855E-03 0.125E-03
-.211E+02 -.145E+03 0.440E+02 0.204E+02 0.148E+03 -.442E+02 0.746E+00 -.331E+01 0.189E+00 -.984E-04 0.775E-03 0.129E-04
0.118E+02 0.427E+02 -.253E+02 -.119E+02 -.453E+02 0.270E+02 0.181E+00 0.263E+01 -.177E+01 -.627E-04 -.750E-04 0.182E-04
0.442E+02 0.126E+02 0.284E+02 -.467E+02 -.124E+02 -.305E+02 0.243E+01 -.215E+00 0.201E+01 -.387E-04 -.622E-04 0.635E-04
-.337E+02 0.270E+02 0.329E+02 0.352E+02 -.287E+02 -.352E+02 -.158E+01 0.163E+01 0.228E+01 0.519E-04 -.693E-04 -.764E-05
-.420E+02 0.131E+01 -.317E+02 0.438E+02 -.793E+00 0.343E+02 -.178E+01 -.508E+00 -.255E+01 0.722E-04 -.338E-04 0.408E-04
0.478E+02 0.352E+01 -.209E+02 -.509E+02 -.405E+01 0.214E+02 0.311E+01 0.553E+00 -.523E+00 -.310E-04 0.242E-04 0.250E-04
-.129E+02 -.125E+02 -.467E+02 0.145E+02 0.131E+02 0.494E+02 -.162E+01 -.667E+00 -.263E+01 -.145E-04 0.609E-04 0.581E-04
0.300E+02 -.233E+02 0.231E+02 -.331E+02 0.240E+02 -.238E+02 0.305E+01 -.666E+00 0.608E+00 0.502E-04 0.833E-04 0.102E-04
-.247E+02 -.266E+02 0.288E+02 0.265E+02 0.280E+02 -.309E+02 -.188E+01 -.136E+01 0.210E+01 -.395E-04 0.669E-04 0.914E-05
-.215E+02 -.290E+02 -.244E+02 0.222E+02 0.300E+02 0.271E+02 -.759E+00 -.104E+01 -.270E+01 -.344E-04 0.782E-04 -.198E-04
-.643E+02 -.692E+02 -.450E+01 0.708E+02 0.738E+02 0.424E+01 -.668E+01 -.464E+01 0.230E+00 -.330E-03 -.102E-03 0.376E-04
-----------------------------------------------------------------------------------------------
-.180E+02 -.137E+02 -.288E+02 -.284E-13 0.853E-13 -.124E-13 0.180E+02 0.137E+02 0.288E+02 -.151E-02 0.674E-03 0.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67698 2.41846 4.73261 -0.004948 -0.000049 -0.012211
5.51673 4.75429 3.66900 0.011318 0.025667 -0.031719
3.31505 3.79811 6.59235 -0.003119 0.045959 0.038687
2.68669 6.44214 6.20196 0.172276 0.179188 -0.035509
3.28285 2.49275 5.59907 -0.019005 -0.018025 -0.005511
5.98304 3.31776 4.30152 0.004503 0.000170 0.015896
2.63124 5.15287 7.23082 0.005599 -0.092849 0.039166
5.30809 6.38403 3.73295 0.043173 -0.020128 0.000686
3.19797 1.26030 6.42771 0.006082 -0.000774 -0.006999
2.13362 2.59627 4.65657 0.002938 -0.000759 0.001661
6.71290 2.56519 3.25084 -0.006947 -0.021163 0.005007
6.82477 3.56309 5.50613 0.025483 0.010283 0.006675
1.18993 4.89113 7.47215 -0.018239 0.025247 0.005826
3.39372 5.46899 8.46795 -0.001632 -0.033232 0.060069
3.88700 6.70535 3.44062 -0.026109 0.030607 -0.041753
6.20394 7.03315 2.73533 0.011170 0.012842 -0.004835
5.65498 6.90206 5.09862 -0.019783 -0.010182 -0.008909
3.50137 6.97923 6.19438 -0.182758 -0.132803 -0.026226
-----------------------------------------------------------------------------------
total drift: -0.009026 0.016861 0.006703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4136302608 eV
energy without entropy= -90.4287906486 energy(sigma->0) = -90.41868372
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.004 4.216
4 1.246 2.942 0.010 4.199
5 0.671 0.957 0.307 1.936
6 0.671 0.958 0.309 1.939
7 0.674 0.963 0.302 1.939
8 0.687 0.979 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 0.152 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 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.632
User time (sec): 159.936
System time (sec): 0.696
Elapsed time (sec): 160.766
Maximum memory used (kb): 887764.
Average memory used (kb): N/A
Minor page faults: 107077
Major page faults: 0
Voluntary context switches: 2459