iterations/neb0_image03_iter198_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:43:51
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 0.458 0.264 0.492- 5 1.64 6 1.64
2 0.531 0.494 0.370- 6 1.64 8 1.66
3 0.306 0.351 0.700- 7 1.64 5 1.65
4 0.321 0.613 0.626- 18 0.97 7 1.66
5 0.324 0.237 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.583 0.351 0.431- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.260 0.504 0.735- 14 1.48 13 1.50 3 1.64 4 1.66
8 0.562 0.657 0.362- 15 1.49 16 1.49 17 1.50 2 1.66
9 0.340 0.105 0.649- 5 1.48
10 0.206 0.240 0.491- 5 1.49
11 0.641 0.270 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.50
13 0.110 0.513 0.733- 7 1.50
14 0.317 0.536 0.867- 7 1.48
15 0.435 0.726 0.325- 8 1.49
16 0.664 0.682 0.256- 8 1.49
17 0.611 0.708 0.494- 8 1.50
18 0.258 0.646 0.559- 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)
0.457827440 0.264481060 0.492452660
0.530843820 0.494362060 0.370080640
0.306280480 0.350521280 0.700499800
0.320563980 0.613062530 0.625510780
0.324054830 0.236931050 0.582498830
0.582669820 0.350928660 0.430757790
0.259517730 0.503617870 0.734692900
0.562145430 0.656871270 0.362056700
0.339732690 0.105287130 0.649189440
0.206296510 0.239540140 0.491155400
0.640578390 0.270083920 0.319681610
0.683477190 0.375721820 0.538439150
0.110034400 0.512759450 0.733426150
0.317366560 0.536317540 0.867358470
0.435441420 0.725621720 0.325069650
0.663597940 0.682050000 0.255594230
0.611262120 0.708497350 0.493600440
0.258395460 0.645863210 0.558993120
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)
0.45782744 0.26448106 0.49245266
0.53084382 0.49436206 0.37008064
0.30628048 0.35052128 0.70049980
0.32056398 0.61306253 0.62551078
0.32405483 0.23693105 0.58249883
0.58266982 0.35092866 0.43075779
0.25951773 0.50361787 0.73469290
0.56214543 0.65687127 0.36205670
0.33973269 0.10528713 0.64918944
0.20629651 0.23954014 0.49115540
0.64057839 0.27008392 0.31968161
0.68347719 0.37572182 0.53843915
0.11003440 0.51275945 0.73342615
0.31736656 0.53631754 0.86735847
0.43544142 0.72562172 0.32506965
0.66359794 0.68205000 0.25559423
0.61126212 0.70849735 0.49360044
0.25839546 0.64586321 0.55899312
position of ions in cartesian coordinates (Angst):
4.57827440 2.64481060 4.92452660
5.30843820 4.94362060 3.70080640
3.06280480 3.50521280 7.00499800
3.20563980 6.13062530 6.25510780
3.24054830 2.36931050 5.82498830
5.82669820 3.50928660 4.30757790
2.59517730 5.03617870 7.34692900
5.62145430 6.56871270 3.62056700
3.39732690 1.05287130 6.49189440
2.06296510 2.39540140 4.91155400
6.40578390 2.70083920 3.19681610
6.83477190 3.75721820 5.38439150
1.10034400 5.12759450 7.33426150
3.17366560 5.36317540 8.67358470
4.35441420 7.25621720 3.25069650
6.63597940 6.82050000 2.55594230
6.11262120 7.08497350 4.93600440
2.58395460 6.45863210 5.58993120
--------------------------------------------------------------------------------------------------------
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 4064 (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 : 632
total energy-change (2. order) : 0.3634949E+03 (-0.1432246E+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 = 861.84143085
-Hartree energ DENC = -2656.95847864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77501122
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00243699
eigenvalues EBANDS = -273.89036430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.49485411 eV
energy without entropy = 363.49241712 energy(sigma->0) = 363.49404178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3636167E+03 (-0.3536964E+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 = 861.84143085
-Hartree energ DENC = -2656.95847864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77501122
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00165256
eigenvalues EBANDS = -637.50625164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.12181766 eV
energy without entropy = -0.12347022 energy(sigma->0) = -0.12236851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9591414E+02 (-0.9560395E+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 = 861.84143085
-Hartree energ DENC = -2656.95847864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77501122
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02389927
eigenvalues EBANDS = -733.44263782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03595713 eV
energy without entropy = -96.05985640 energy(sigma->0) = -96.04392355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4217452E+01 (-0.4205657E+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 = 861.84143085
-Hartree energ DENC = -2656.95847864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77501122
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02754637
eigenvalues EBANDS = -737.66373697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25340918 eV
energy without entropy = -100.28095554 energy(sigma->0) = -100.26259130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8373516E-01 (-0.8370011E-01)
number of electron 50.0000024 magnetization
augmentation part 2.6707531 magnetization
Broyden mixing:
rms(total) = 0.22179E+01 rms(broyden)= 0.22169E+01
rms(prec ) = 0.27301E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2656.95847864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77501122
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02728056
eigenvalues EBANDS = -737.74720632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33714433 eV
energy without entropy = -100.36442490 energy(sigma->0) = -100.34623785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8618991E+01 (-0.3100729E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1079288 magnetization
Broyden mixing:
rms(total) = 0.11664E+01 rms(broyden)= 0.11660E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2760.30818524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52863139
PAW double counting = 3098.73422708 -3037.14233104
entropy T*S EENTRO = 0.02857170
eigenvalues EBANDS = -631.03564898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71815305 eV
energy without entropy = -91.74672475 energy(sigma->0) = -91.72767695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8351006E+00 (-0.1821270E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0212655 magnetization
Broyden mixing:
rms(total) = 0.48339E+00 rms(broyden)= 0.48333E+00
rms(prec ) = 0.59209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
1.1383 1.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2786.86973169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62531474
PAW double counting = 4712.68305300 -4651.19746697
entropy T*S EENTRO = 0.02776321
eigenvalues EBANDS = -605.62856683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88305248 eV
energy without entropy = -90.91081569 energy(sigma->0) = -90.89230689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3944601E+00 (-0.5627728E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0437094 magnetization
Broyden mixing:
rms(total) = 0.16907E+00 rms(broyden)= 0.16905E+00
rms(prec ) = 0.23365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.1800 1.1030 1.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2802.23469294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87366505
PAW double counting = 5422.57425754 -5361.09122567
entropy T*S EENTRO = 0.02562924
eigenvalues EBANDS = -591.11280767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48859240 eV
energy without entropy = -90.51422164 energy(sigma->0) = -90.49713548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9516506E-01 (-0.1280114E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0472172 magnetization
Broyden mixing:
rms(total) = 0.44189E-01 rms(broyden)= 0.44167E-01
rms(prec ) = 0.90692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.3625 1.1154 1.1154 1.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2818.35140190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89661402
PAW double counting = 5715.92440586 -5654.49482997
entropy T*S EENTRO = 0.02402685
eigenvalues EBANDS = -575.86882425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39342734 eV
energy without entropy = -90.41745419 energy(sigma->0) = -90.40143629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7777876E-02 (-0.4486502E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0380135 magnetization
Broyden mixing:
rms(total) = 0.33900E-01 rms(broyden)= 0.33886E-01
rms(prec ) = 0.61590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.0588 2.0588 0.9380 1.1342 1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2826.09384410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23081393
PAW double counting = 5753.91402748 -5692.49825961
entropy T*S EENTRO = 0.02335359
eigenvalues EBANDS = -568.43832280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38564947 eV
energy without entropy = -90.40900306 energy(sigma->0) = -90.39343400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3943906E-02 (-0.1062518E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0425599 magnetization
Broyden mixing:
rms(total) = 0.13564E-01 rms(broyden)= 0.13552E-01
rms(prec ) = 0.37133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.5936 2.1360 1.0413 1.0413 1.0809 1.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2827.67707313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19738360
PAW double counting = 5704.84716523 -5643.39842516
entropy T*S EENTRO = 0.02396242
eigenvalues EBANDS = -566.85918840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38959337 eV
energy without entropy = -90.41355580 energy(sigma->0) = -90.39758085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2242347E-02 (-0.4851015E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0413271 magnetization
Broyden mixing:
rms(total) = 0.11854E-01 rms(broyden)= 0.11852E-01
rms(prec ) = 0.25120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
2.7823 2.7213 0.9473 1.1936 1.1936 1.0660 1.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2831.05630742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31360939
PAW double counting = 5711.69069941 -5650.23865526
entropy T*S EENTRO = 0.02335850
eigenvalues EBANDS = -563.60112238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39183572 eV
energy without entropy = -90.41519422 energy(sigma->0) = -90.39962189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4535047E-02 (-0.3355548E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0417412 magnetization
Broyden mixing:
rms(total) = 0.88475E-02 rms(broyden)= 0.88414E-02
rms(prec ) = 0.15479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6016
3.1994 2.4434 1.9764 0.9218 1.1190 1.1190 1.0168 1.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2832.53466556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30682548
PAW double counting = 5690.80883859 -5629.34327888
entropy T*S EENTRO = 0.02236974
eigenvalues EBANDS = -562.13304218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39637077 eV
energy without entropy = -90.41874051 energy(sigma->0) = -90.40382735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3381092E-02 (-0.9659445E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0404340 magnetization
Broyden mixing:
rms(total) = 0.53406E-02 rms(broyden)= 0.53392E-02
rms(prec ) = 0.92456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7425
4.4165 2.6161 2.1775 1.1607 1.1607 0.9284 1.1172 1.0528 1.0528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2833.65573057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34174289
PAW double counting = 5702.47244869 -5641.00738085
entropy T*S EENTRO = 0.02212371
eigenvalues EBANDS = -561.04953779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39975186 eV
energy without entropy = -90.42187557 energy(sigma->0) = -90.40712643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2292078E-02 (-0.5839257E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0404622 magnetization
Broyden mixing:
rms(total) = 0.22228E-02 rms(broyden)= 0.22193E-02
rms(prec ) = 0.47261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8298
5.4191 2.7321 2.3137 1.4184 0.9263 1.1080 1.1432 1.1432 1.0469 1.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2834.02915702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33856951
PAW double counting = 5696.89285050 -5635.42663470
entropy T*S EENTRO = 0.02212235
eigenvalues EBANDS = -560.67637662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40204394 eV
energy without entropy = -90.42416628 energy(sigma->0) = -90.40941805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1658298E-02 (-0.1732920E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0406357 magnetization
Broyden mixing:
rms(total) = 0.20041E-02 rms(broyden)= 0.20035E-02
rms(prec ) = 0.32846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8075
5.7682 2.7681 2.4097 1.0687 1.0687 1.4186 1.1667 1.1667 1.2016 0.9645
0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2834.07100444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33317144
PAW double counting = 5697.81636201 -5636.35025553
entropy T*S EENTRO = 0.02203389
eigenvalues EBANDS = -560.63059165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40370223 eV
energy without entropy = -90.42573613 energy(sigma->0) = -90.41104687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5671689E-03 (-0.6515942E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0406271 magnetization
Broyden mixing:
rms(total) = 0.11486E-02 rms(broyden)= 0.11480E-02
rms(prec ) = 0.20485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
6.3498 2.8556 2.2824 1.8083 1.0711 1.0711 1.2632 1.2632 1.1944 1.1944
0.9228 1.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2834.10495717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33208088
PAW double counting = 5698.09694066 -5636.63115278
entropy T*S EENTRO = 0.02187762
eigenvalues EBANDS = -560.59564066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40426940 eV
energy without entropy = -90.42614703 energy(sigma->0) = -90.41156194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.5762273E-03 (-0.1149146E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0405346 magnetization
Broyden mixing:
rms(total) = 0.12596E-02 rms(broyden)= 0.12584E-02
rms(prec ) = 0.17382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9120
6.9346 3.5830 2.6049 2.0877 1.1202 1.1202 0.9051 1.0453 1.0453 1.1445
1.1445 1.0603 1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2834.08275391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32905401
PAW double counting = 5697.85197706 -5636.38634821
entropy T*S EENTRO = 0.02170394
eigenvalues EBANDS = -560.61506056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40484563 eV
energy without entropy = -90.42654957 energy(sigma->0) = -90.41208028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7461079E-04 (-0.1064829E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0405594 magnetization
Broyden mixing:
rms(total) = 0.79601E-03 rms(broyden)= 0.79597E-03
rms(prec ) = 0.11147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9085
7.1511 3.8657 2.6028 2.0855 1.2505 1.2505 1.0517 1.0517 1.3092 1.1578
1.1578 0.9684 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2834.07943514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32865423
PAW double counting = 5698.13419236 -5636.66851021
entropy T*S EENTRO = 0.02172837
eigenvalues EBANDS = -560.61813189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40492024 eV
energy without entropy = -90.42664861 energy(sigma->0) = -90.41216303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.7640542E-04 (-0.4149987E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0406779 magnetization
Broyden mixing:
rms(total) = 0.77977E-03 rms(broyden)= 0.77865E-03
rms(prec ) = 0.10501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
7.5665 4.2628 2.6266 2.3529 1.6858 1.0738 1.0738 1.0347 1.0347 1.1576
1.1576 1.0094 1.0094 0.9873 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2834.06271080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32786213
PAW double counting = 5697.84210159 -5636.37621708
entropy T*S EENTRO = 0.02174963
eigenvalues EBANDS = -560.63436416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40499665 eV
energy without entropy = -90.42674628 energy(sigma->0) = -90.41224652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.5572673E-04 (-0.6827133E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0406483 magnetization
Broyden mixing:
rms(total) = 0.38055E-03 rms(broyden)= 0.38043E-03
rms(prec ) = 0.53450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9607
7.7675 4.5836 2.7322 2.3002 2.3002 1.0004 1.0004 1.0576 1.0576 1.1777
1.1777 1.2030 1.2030 0.9393 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2834.05623206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32770953
PAW double counting = 5697.79715697 -5636.33133908
entropy T*S EENTRO = 0.02168233
eigenvalues EBANDS = -560.64061211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40505237 eV
energy without entropy = -90.42673470 energy(sigma->0) = -90.41227982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2511039E-04 (-0.7605234E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0406293 magnetization
Broyden mixing:
rms(total) = 0.13302E-03 rms(broyden)= 0.13250E-03
rms(prec ) = 0.23925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9804
7.9544 5.0416 2.9649 2.3883 2.3883 1.0267 1.0267 1.0538 1.0538 1.4061
1.1637 1.1637 1.2649 0.9564 0.9564 0.9738 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2834.05639627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32799398
PAW double counting = 5697.96002425 -5636.49415221
entropy T*S EENTRO = 0.02164448
eigenvalues EBANDS = -560.64077376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40507748 eV
energy without entropy = -90.42672196 energy(sigma->0) = -90.41229231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.7977854E-05 (-0.2793860E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0406293 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.84143085
-Hartree energ DENC = -2834.05816196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32813000
PAW double counting = 5697.94958068 -5636.48376261
entropy T*S EENTRO = 0.02160627
eigenvalues EBANDS = -560.63905989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40508546 eV
energy without entropy = -90.42669173 energy(sigma->0) = -90.41228755
--------------------------------------------------------------------------------------------------------
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 -79.6780 2 -79.5870 3 -79.6053 4 -79.6462 5 -93.0951
6 -93.0867 7 -92.9471 8 -92.6957 9 -39.6431 10 -39.6253
11 -39.5733 12 -39.6143 13 -39.5540 14 -39.5387 15 -39.6872
16 -39.6327 17 -39.6056 18 -44.0338
E-fermi : -5.7672 XC(G=0): -2.6674 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2104 2.00000
2 -23.9628 2.00000
3 -23.6079 2.00000
4 -23.3037 2.00000
5 -14.0712 2.00000
6 -13.2860 2.00000
7 -12.5002 2.00000
8 -11.5190 2.00000
9 -10.4536 2.00000
10 -9.8685 2.00000
11 -9.4176 2.00000
12 -9.1572 2.00000
13 -8.9932 2.00000
14 -8.7457 2.00000
15 -8.2283 2.00000
16 -8.0521 2.00000
17 -7.8478 2.00000
18 -7.5878 2.00000
19 -7.2253 2.00000
20 -6.8182 2.00000
21 -6.6709 2.00000
22 -6.4156 2.00005
23 -6.3461 2.00033
24 -6.0986 2.04091
25 -5.9177 1.95363
26 -0.0986 0.00000
27 0.1757 0.00000
28 0.6063 0.00000
29 0.6417 0.00000
30 0.7084 0.00000
31 1.1171 0.00000
32 1.4707 0.00000
33 1.5374 0.00000
34 1.6496 0.00000
35 1.6672 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2108 2.00000
2 -23.9634 2.00000
3 -23.6083 2.00000
4 -23.3042 2.00000
5 -14.0714 2.00000
6 -13.2864 2.00000
7 -12.5007 2.00000
8 -11.5196 2.00000
9 -10.4524 2.00000
10 -9.8698 2.00000
11 -9.4194 2.00000
12 -9.1568 2.00000
13 -8.9927 2.00000
14 -8.7467 2.00000
15 -8.2290 2.00000
16 -8.0524 2.00000
17 -7.8485 2.00000
18 -7.5877 2.00000
19 -7.2269 2.00000
20 -6.8199 2.00000
21 -6.6715 2.00000
22 -6.4171 2.00004
23 -6.3477 2.00032
24 -6.0937 2.04314
25 -5.9238 1.97100
26 0.0251 0.00000
27 0.2650 0.00000
28 0.5167 0.00000
29 0.6164 0.00000
30 0.7343 0.00000
31 0.9604 0.00000
32 1.2482 0.00000
33 1.4672 0.00000
34 1.6737 0.00000
35 1.7576 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2109 2.00000
2 -23.9634 2.00000
3 -23.6083 2.00000
4 -23.3042 2.00000
5 -14.0711 2.00000
6 -13.2863 2.00000
7 -12.5015 2.00000
8 -11.5196 2.00000
9 -10.4511 2.00000
10 -9.8700 2.00000
11 -9.4206 2.00000
12 -9.1583 2.00000
13 -8.9919 2.00000
14 -8.7432 2.00000
15 -8.2290 2.00000
16 -8.0566 2.00000
17 -7.8496 2.00000
18 -7.5902 2.00000
19 -7.2248 2.00000
20 -6.8214 2.00000
21 -6.6703 2.00000
22 -6.4173 2.00004
23 -6.3410 2.00038
24 -6.1012 2.03977
25 -5.9154 1.94657
26 -0.0681 0.00000
27 0.2518 0.00000
28 0.5145 0.00000
29 0.6489 0.00000
30 0.9126 0.00000
31 1.0354 0.00000
32 1.1141 0.00000
33 1.5649 0.00000
34 1.6017 0.00000
35 1.6831 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2109 2.00000
2 -23.9634 2.00000
3 -23.6083 2.00000
4 -23.3041 2.00000
5 -14.0715 2.00000
6 -13.2861 2.00000
7 -12.5009 2.00000
8 -11.5196 2.00000
9 -10.4536 2.00000
10 -9.8690 2.00000
11 -9.4184 2.00000
12 -9.1586 2.00000
13 -8.9919 2.00000
14 -8.7475 2.00000
15 -8.2270 2.00000
16 -8.0535 2.00000
17 -7.8480 2.00000
18 -7.5892 2.00000
19 -7.2277 2.00000
20 -6.8178 2.00000
21 -6.6705 2.00000
22 -6.4164 2.00004
23 -6.3470 2.00032
24 -6.1000 2.04030
25 -5.9182 1.95533
26 -0.0655 0.00000
27 0.2038 0.00000
28 0.5328 0.00000
29 0.6716 0.00000
30 0.7971 0.00000
31 1.0809 0.00000
32 1.2754 0.00000
33 1.5050 0.00000
34 1.5169 0.00000
35 1.7563 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2108 2.00000
2 -23.9633 2.00000
3 -23.6083 2.00000
4 -23.3042 2.00000
5 -14.0711 2.00000
6 -13.2862 2.00000
7 -12.5015 2.00000
8 -11.5199 2.00000
9 -10.4496 2.00000
10 -9.8708 2.00000
11 -9.4220 2.00000
12 -9.1574 2.00000
13 -8.9909 2.00000
14 -8.7438 2.00000
15 -8.2292 2.00000
16 -8.0563 2.00000
17 -7.8499 2.00000
18 -7.5894 2.00000
19 -7.2256 2.00000
20 -6.8222 2.00000
21 -6.6699 2.00000
22 -6.4177 2.00004
23 -6.3422 2.00037
24 -6.0954 2.04236
25 -5.9206 1.96233
26 0.0483 0.00000
27 0.3021 0.00000
28 0.5149 0.00000
29 0.6709 0.00000
30 0.8092 0.00000
31 1.0022 0.00000
32 1.1918 0.00000
33 1.3353 0.00000
34 1.4333 0.00000
35 1.6806 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2108 2.00000
2 -23.9632 2.00000
3 -23.6084 2.00000
4 -23.3042 2.00000
5 -14.0712 2.00000
6 -13.2860 2.00000
7 -12.5017 2.00000
8 -11.5195 2.00000
9 -10.4507 2.00000
10 -9.8700 2.00000
11 -9.4210 2.00000
12 -9.1593 2.00000
13 -8.9899 2.00000
14 -8.7446 2.00000
15 -8.2271 2.00000
16 -8.0574 2.00000
17 -7.8491 2.00000
18 -7.5909 2.00000
19 -7.2265 2.00000
20 -6.8203 2.00000
21 -6.6693 2.00000
22 -6.4174 2.00004
23 -6.3413 2.00038
24 -6.1017 2.03951
25 -5.9151 1.94569
26 -0.0630 0.00000
27 0.2533 0.00000
28 0.6134 0.00000
29 0.6683 0.00000
30 0.8450 0.00000
31 1.0355 0.00000
32 1.2631 0.00000
33 1.3651 0.00000
34 1.5426 0.00000
35 1.6477 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2108 2.00000
2 -23.9633 2.00000
3 -23.6083 2.00000
4 -23.3042 2.00000
5 -14.0715 2.00000
6 -13.2861 2.00000
7 -12.5010 2.00000
8 -11.5196 2.00000
9 -10.4522 2.00000
10 -9.8696 2.00000
11 -9.4196 2.00000
12 -9.1576 2.00000
13 -8.9910 2.00000
14 -8.7479 2.00000
15 -8.2272 2.00000
16 -8.0533 2.00000
17 -7.8481 2.00000
18 -7.5884 2.00000
19 -7.2286 2.00000
20 -6.8187 2.00000
21 -6.6704 2.00000
22 -6.4172 2.00004
23 -6.3482 2.00032
24 -6.0941 2.04297
25 -5.9237 1.97081
26 0.0240 0.00000
27 0.2712 0.00000
28 0.5862 0.00000
29 0.6447 0.00000
30 0.7923 0.00000
31 1.0459 0.00000
32 1.2341 0.00000
33 1.3626 0.00000
34 1.4754 0.00000
35 1.7102 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2104 2.00000
2 -23.9630 2.00000
3 -23.6079 2.00000
4 -23.3037 2.00000
5 -14.0711 2.00000
6 -13.2858 2.00000
7 -12.5015 2.00000
8 -11.5193 2.00000
9 -10.4491 2.00000
10 -9.8705 2.00000
11 -9.4220 2.00000
12 -9.1581 2.00000
13 -8.9888 2.00000
14 -8.7446 2.00000
15 -8.2268 2.00000
16 -8.0567 2.00000
17 -7.8491 2.00000
18 -7.5895 2.00000
19 -7.2268 2.00000
20 -6.8205 2.00000
21 -6.6684 2.00000
22 -6.4174 2.00004
23 -6.3420 2.00037
24 -6.0954 2.04238
25 -5.9199 1.96017
26 0.0423 0.00000
27 0.2930 0.00000
28 0.5427 0.00000
29 0.7165 0.00000
30 0.9023 0.00000
31 1.0854 0.00000
32 1.2078 0.00000
33 1.3376 0.00000
34 1.3955 0.00000
35 1.6594 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
13.681 -16.763 -0.029 -0.014 0.005 0.036 0.018 -0.006
-16.763 20.569 0.037 0.018 -0.006 -0.047 -0.023 0.008
-0.029 0.037 -10.246 0.027 -0.050 12.655 -0.036 0.066
-0.014 0.018 0.027 -10.256 0.068 -0.036 12.670 -0.090
0.005 -0.006 -0.050 0.068 -10.331 0.066 -0.090 12.769
0.036 -0.047 12.655 -0.036 0.066 -15.550 0.048 -0.089
0.018 -0.023 -0.036 12.670 -0.090 0.048 -15.570 0.121
-0.006 0.008 0.066 -0.090 12.769 -0.089 0.121 -15.703
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.099 0.049 -0.018 0.040 0.020 -0.007
0.582 0.140 0.093 0.046 -0.015 0.018 0.009 -0.003
0.099 0.093 2.280 -0.053 0.098 0.284 -0.037 0.067
0.049 0.046 -0.053 2.308 -0.139 -0.036 0.299 -0.093
-0.018 -0.015 0.098 -0.139 2.452 0.067 -0.093 0.399
0.040 0.018 0.284 -0.036 0.067 0.040 -0.010 0.019
0.020 0.009 -0.037 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.093 0.399 0.019 -0.026 0.074
------------------------ 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 -90.26703 896.76099 55.34539 43.80570 -147.08098 -602.03868
Hartree 669.46351 1352.37054 812.21738 21.80457 -72.15914 -451.58624
E(xc) -204.15805 -203.54152 -204.20084 0.05357 -0.23650 -0.21390
Local -1162.07431 -2808.87436 -1450.58677 -66.07990 206.99380 1050.34656
n-local 15.57949 16.56998 17.01474 -0.49295 -0.35725 0.59608
augment 7.56604 6.83854 7.34069 0.16456 0.66153 -0.21496
Kinetic 753.16114 729.13099 751.92120 0.48496 12.12605 3.10716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1961695 -3.2117831 -3.4151511 -0.2594914 -0.0525018 -0.0039785
in kB -5.1208303 -5.1458461 -5.4716777 -0.4157513 -0.0841172 -0.0063743
external PRESSURE = -5.2461180 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
-----------------------------------------------------------------------------------------------
-.394E+02 0.155E+03 0.537E+02 0.414E+02 -.167E+03 -.595E+02 -.188E+01 0.119E+02 0.575E+01 -.713E-03 0.279E-04 0.554E-03
-.136E+02 -.415E+02 0.129E+03 -.270E+01 0.383E+02 -.139E+03 0.164E+02 0.322E+01 0.106E+02 -.925E-03 0.656E-03 -.260E-03
0.472E+02 0.844E+02 -.157E+03 -.409E+02 -.927E+02 0.174E+03 -.622E+01 0.794E+01 -.166E+02 -.998E-03 0.181E-02 0.111E-02
-.130E+02 -.166E+03 -.138E+02 0.503E+02 0.174E+03 0.212E+02 -.373E+02 -.780E+01 -.722E+01 -.310E-03 0.670E-03 0.154E-02
0.974E+02 0.145E+03 0.480E+01 -.998E+02 -.148E+03 -.536E+01 0.235E+01 0.277E+01 0.644E+00 -.307E-03 0.329E-03 0.451E-03
-.155E+03 0.641E+02 0.320E+02 0.159E+03 -.649E+02 -.323E+02 -.400E+01 0.689E+00 0.207E+00 -.283E-03 0.200E-03 0.190E-03
0.976E+02 -.540E+02 -.134E+03 -.996E+02 0.556E+02 0.136E+03 0.192E+01 -.138E+01 -.200E+01 -.400E-03 0.120E-02 0.389E-03
-.509E+02 -.140E+03 0.459E+02 0.516E+02 0.144E+03 -.461E+02 -.836E+00 -.354E+01 0.248E+00 -.439E-03 0.225E-03 0.693E-04
0.372E+01 0.457E+02 -.205E+02 -.338E+01 -.486E+02 0.220E+02 -.350E+00 0.285E+01 -.145E+01 -.940E-04 -.982E-04 0.125E-03
0.439E+02 0.157E+02 0.275E+02 -.464E+02 -.156E+02 -.294E+02 0.247E+01 -.442E-01 0.194E+01 -.835E-04 0.992E-04 0.805E-04
-.293E+02 0.285E+02 0.354E+02 0.305E+02 -.302E+02 -.377E+02 -.122E+01 0.172E+01 0.236E+01 0.849E-05 0.524E-05 -.782E-04
-.446E+02 0.129E+01 -.267E+02 0.466E+02 -.787E+00 0.290E+02 -.209E+01 -.502E+00 -.224E+01 0.103E-03 0.940E-04 0.194E-03
0.493E+02 -.770E+01 -.129E+02 -.523E+02 0.785E+01 0.129E+02 0.308E+01 -.186E+00 -.232E-02 0.139E-03 0.133E-03 0.978E-04
-.663E+01 -.146E+02 -.472E+02 0.790E+01 0.153E+02 0.501E+02 -.126E+01 -.708E+00 -.288E+01 -.144E-03 0.978E-04 -.119E-03
0.240E+02 -.301E+02 0.204E+02 -.266E+02 0.316E+02 -.212E+02 0.264E+01 -.144E+01 0.788E+00 -.139E-03 -.129E-04 0.523E-05
-.293E+02 -.182E+02 0.300E+02 0.314E+02 0.188E+02 -.323E+02 -.209E+01 -.524E+00 0.222E+01 -.244E-04 0.377E-05 -.963E-04
-.237E+02 -.278E+02 -.240E+02 0.247E+02 0.289E+02 0.266E+02 -.975E+00 -.107E+01 -.274E+01 -.912E-04 0.151E-04 0.140E-03
0.665E+02 -.497E+02 0.631E+02 -.718E+02 0.528E+02 -.691E+02 0.521E+01 -.300E+01 0.584E+01 0.217E-03 -.157E-03 0.549E-03
-----------------------------------------------------------------------------------------------
0.242E+02 -.110E+02 0.455E+01 -.711E-13 -.142E-13 -.142E-13 -.241E+02 0.109E+02 -.455E+01 -.448E-02 0.529E-02 0.495E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57827 2.64481 4.92453 0.118026 0.068448 -0.073511
5.30844 4.94362 3.70081 0.083713 0.020978 0.027134
3.06280 3.50521 7.00500 0.058158 -0.299754 -0.199558
3.20564 6.13063 6.25511 0.019279 -0.081654 0.133754
3.24055 2.36931 5.82499 -0.009408 0.139563 0.091978
5.82670 3.50929 4.30758 -0.004981 -0.053672 -0.015635
2.59518 5.03618 7.34693 -0.117965 0.252908 0.115288
5.62145 6.56871 3.62057 -0.077390 -0.141697 0.094534
3.39733 1.05287 6.49189 -0.009062 -0.009531 0.012414
2.06297 2.39540 4.91155 -0.021667 0.003968 0.015981
6.40578 2.70084 3.19682 -0.029362 0.043616 0.049016
6.83477 3.75722 5.38439 -0.054482 0.002881 -0.027878
1.10034 5.12759 7.33426 0.077372 -0.035692 -0.004757
3.17367 5.36318 8.67358 0.001907 0.013890 -0.020915
4.35441 7.25622 3.25070 -0.047826 0.029719 0.002918
6.63598 6.82050 2.55594 0.035350 0.020974 0.009724
6.11262 7.08497 4.93600 0.019620 -0.030461 -0.088441
2.58395 6.45863 5.58993 -0.041282 0.055515 -0.122049
-----------------------------------------------------------------------------------
total drift: 0.008241 -0.028867 0.004965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4050854619 eV
energy without entropy= -90.4266917272 energy(sigma->0) = -90.41228755
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.220
2 1.235 2.968 0.005 4.208
3 1.237 2.974 0.005 4.216
4 1.246 2.943 0.011 4.200
5 0.670 0.956 0.308 1.934
6 0.668 0.954 0.308 1.931
7 0.675 0.962 0.300 1.937
8 0.687 0.974 0.199 1.861
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 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 160.047
User time (sec): 159.267
System time (sec): 0.780
Elapsed time (sec): 160.208
Maximum memory used (kb): 881952.
Average memory used (kb): N/A
Minor page faults: 167533
Major page faults: 0
Voluntary context switches: 3346