iterations/neb0_image01_iter181_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 04:55:56
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 0.465 0.254 0.477- 5 1.64 6 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.376 0.672- 5 1.64 7 1.65
4 0.268 0.641 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.260 0.474- 5 1.49
11 0.667 0.250 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.677 0.319- 8 1.49
16 0.639 0.707 0.276- 8 1.49
17 0.557 0.685 0.504- 8 1.50
18 0.356 0.678 0.609- 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)
0.464687830 0.254469940 0.477104060
0.556681290 0.476717780 0.352688170
0.325372250 0.376418830 0.672223130
0.268086640 0.640706610 0.628512310
0.327258110 0.251313160 0.566670790
0.598047160 0.336073680 0.426937680
0.255858250 0.513409690 0.733040760
0.537762360 0.639883040 0.362542040
0.326755500 0.124224160 0.644290130
0.210259780 0.259618180 0.474184460
0.666925850 0.250295890 0.327141620
0.684177340 0.367101890 0.544819710
0.109505720 0.493960110 0.751071820
0.326756330 0.540784920 0.861130980
0.400019710 0.677087040 0.318942240
0.638812270 0.707275960 0.276284080
0.557240390 0.685362030 0.504414580
0.355879150 0.677814950 0.609059350
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)
0.46468783 0.25446994 0.47710406
0.55668129 0.47671778 0.35268817
0.32537225 0.37641883 0.67222313
0.26808664 0.64070661 0.62851231
0.32725811 0.25131316 0.56667079
0.59804716 0.33607368 0.42693768
0.25585825 0.51340969 0.73304076
0.53776236 0.63988304 0.36254204
0.32675550 0.12422416 0.64429013
0.21025978 0.25961818 0.47418446
0.66692585 0.25029589 0.32714162
0.68417734 0.36710189 0.54481971
0.10950572 0.49396011 0.75107182
0.32675633 0.54078492 0.86113098
0.40001971 0.67708704 0.31894224
0.63881227 0.70727596 0.27628408
0.55724039 0.68536203 0.50441458
0.35587915 0.67781495 0.60905935
position of ions in cartesian coordinates (Angst):
4.64687830 2.54469940 4.77104060
5.56681290 4.76717780 3.52688170
3.25372250 3.76418830 6.72223130
2.68086640 6.40706610 6.28512310
3.27258110 2.51313160 5.66670790
5.98047160 3.36073680 4.26937680
2.55858250 5.13409690 7.33040760
5.37762360 6.39883040 3.62542040
3.26755500 1.24224160 6.44290130
2.10259780 2.59618180 4.74184460
6.66925850 2.50295890 3.27141620
6.84177340 3.67101890 5.44819710
1.09505720 4.93960110 7.51071820
3.26756330 5.40784920 8.61130980
4.00019710 6.77087040 3.18942240
6.38812270 7.07275960 2.76284080
5.57240390 6.85362030 5.04414580
3.55879150 6.77814950 6.09059350
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4060 (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) : 0.3653455E+03 (-0.1429570E+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 = 837.85028685
-Hartree energ DENC = -2632.92705587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82253670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00079076
eigenvalues EBANDS = -272.12590365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.34547279 eV
energy without entropy = 365.34468203 energy(sigma->0) = 365.34520920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3621947E+03 (-0.3492520E+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 = 837.85028685
-Hartree energ DENC = -2632.92705587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82253670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00269513
eigenvalues EBANDS = -634.32246815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15081266 eV
energy without entropy = 3.14811752 energy(sigma->0) = 3.14991428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9872498E+02 (-0.9837545E+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 = 837.85028685
-Hartree energ DENC = -2632.92705587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82253670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02196835
eigenvalues EBANDS = -733.06672114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57416712 eV
energy without entropy = -95.59613547 energy(sigma->0) = -95.58148990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4628780E+01 (-0.4617783E+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 = 837.85028685
-Hartree energ DENC = -2632.92705587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82253670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02950768
eigenvalues EBANDS = -737.70304063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20294728 eV
energy without entropy = -100.23245495 energy(sigma->0) = -100.21278317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9316357E-01 (-0.9311459E-01)
number of electron 49.9999941 magnetization
augmentation part 2.6722476 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.27284E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2632.92705587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82253670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02904682
eigenvalues EBANDS = -737.79574334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29611085 eV
energy without entropy = -100.32515767 energy(sigma->0) = -100.30579312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8619071E+01 (-0.3105411E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1081510 magnetization
Broyden mixing:
rms(total) = 0.11636E+01 rms(broyden)= 0.11633E+01
rms(prec ) = 0.12956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2735.80503645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58783941
PAW double counting = 3100.41572064 -3038.82580131
entropy T*S EENTRO = 0.02344340
eigenvalues EBANDS = -631.55864347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67703973 eV
energy without entropy = -91.70048314 energy(sigma->0) = -91.68485420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7955506E+00 (-0.1830726E+00)
number of electron 49.9999951 magnetization
augmentation part 2.0217014 magnetization
Broyden mixing:
rms(total) = 0.48367E+00 rms(broyden)= 0.48360E+00
rms(prec ) = 0.58859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
1.1424 1.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2761.74164738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66460669
PAW double counting = 4712.50846770 -4651.02571656
entropy T*S EENTRO = 0.02118946
eigenvalues EBANDS = -606.79382710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88148915 eV
energy without entropy = -90.90267861 energy(sigma->0) = -90.88855230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3740287E+00 (-0.5497209E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0447712 magnetization
Broyden mixing:
rms(total) = 0.16729E+00 rms(broyden)= 0.16728E+00
rms(prec ) = 0.22647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2030 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2776.54454040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89932059
PAW double counting = 5424.79864433 -5363.31633243
entropy T*S EENTRO = 0.01875233
eigenvalues EBANDS = -592.84874297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50746050 eV
energy without entropy = -90.52621283 energy(sigma->0) = -90.51371127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8250153E-01 (-0.1329749E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0479925 magnetization
Broyden mixing:
rms(total) = 0.42261E-01 rms(broyden)= 0.42238E-01
rms(prec ) = 0.83205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
2.3888 1.1078 1.1078 1.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2792.33391051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92415822
PAW double counting = 5730.05239862 -5668.62564904
entropy T*S EENTRO = 0.01758001
eigenvalues EBANDS = -577.94497431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42495896 eV
energy without entropy = -90.44253897 energy(sigma->0) = -90.43081897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4642105E-02 (-0.4688595E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0369668 magnetization
Broyden mixing:
rms(total) = 0.32090E-01 rms(broyden)= 0.32076E-01
rms(prec ) = 0.53620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.2845 2.2845 0.9280 1.1309 1.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2800.98963278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29475989
PAW double counting = 5766.21967740 -5704.80797862
entropy T*S EENTRO = 0.01688241
eigenvalues EBANDS = -569.63946320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42031686 eV
energy without entropy = -90.43719927 energy(sigma->0) = -90.42594433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4111744E-02 (-0.7968885E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0405917 magnetization
Broyden mixing:
rms(total) = 0.11987E-01 rms(broyden)= 0.11984E-01
rms(prec ) = 0.30419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.6602 1.9464 1.0023 1.2540 1.2220 1.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2801.61691659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22338737
PAW double counting = 5708.41101153 -5646.96369550
entropy T*S EENTRO = 0.01659516
eigenvalues EBANDS = -568.98024861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42442860 eV
energy without entropy = -90.44102376 energy(sigma->0) = -90.42996032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3305628E-02 (-0.6341497E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0441393 magnetization
Broyden mixing:
rms(total) = 0.12989E-01 rms(broyden)= 0.12981E-01
rms(prec ) = 0.22867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
2.6388 2.5639 0.9482 1.1231 1.1231 1.0802 1.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2804.12412733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30502364
PAW double counting = 5712.20352085 -5650.74667238
entropy T*S EENTRO = 0.01621430
eigenvalues EBANDS = -566.56713135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42773423 eV
energy without entropy = -90.44394853 energy(sigma->0) = -90.43313900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2436833E-02 (-0.1590176E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0422052 magnetization
Broyden mixing:
rms(total) = 0.74620E-02 rms(broyden)= 0.74603E-02
rms(prec ) = 0.14467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6334
3.2300 2.5648 1.9544 0.9306 1.0893 1.0893 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2805.07051391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30190288
PAW double counting = 5697.38381601 -5635.92570482
entropy T*S EENTRO = 0.01612753
eigenvalues EBANDS = -565.62123681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43017106 eV
energy without entropy = -90.44629859 energy(sigma->0) = -90.43554691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3220452E-02 (-0.1470315E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0408453 magnetization
Broyden mixing:
rms(total) = 0.68260E-02 rms(broyden)= 0.68228E-02
rms(prec ) = 0.10030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
4.3635 2.4217 2.4217 1.1496 1.1496 1.0531 0.8807 0.9576 0.9576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2806.49266409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33582857
PAW double counting = 5705.87428638 -5644.41603956
entropy T*S EENTRO = 0.01594392
eigenvalues EBANDS = -564.23618478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43339151 eV
energy without entropy = -90.44933543 energy(sigma->0) = -90.43870615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1548355E-02 (-0.2952125E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0400154 magnetization
Broyden mixing:
rms(total) = 0.54217E-02 rms(broyden)= 0.54209E-02
rms(prec ) = 0.77085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
4.8066 2.4990 2.4990 1.0623 1.0623 1.1177 1.1177 1.1058 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2806.97640056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34919854
PAW double counting = 5708.89267451 -5647.43644384
entropy T*S EENTRO = 0.01585570
eigenvalues EBANDS = -563.76526226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43493987 eV
energy without entropy = -90.45079556 energy(sigma->0) = -90.44022510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1384648E-02 (-0.1139214E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0422974 magnetization
Broyden mixing:
rms(total) = 0.40684E-02 rms(broyden)= 0.40624E-02
rms(prec ) = 0.56374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
5.8545 2.8335 2.6000 1.7583 1.0230 1.0230 1.1085 1.1085 0.9871 0.9871
0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2806.87330841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33347939
PAW double counting = 5702.70963740 -5641.24893032
entropy T*S EENTRO = 0.01586334
eigenvalues EBANDS = -563.85850396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43632452 eV
energy without entropy = -90.45218786 energy(sigma->0) = -90.44161230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7995949E-03 (-0.1516778E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0422056 magnetization
Broyden mixing:
rms(total) = 0.34945E-02 rms(broyden)= 0.34943E-02
rms(prec ) = 0.43634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8401
6.3426 3.0070 2.2898 2.2898 1.0067 1.0067 1.1232 1.1232 1.0152 1.0152
0.9757 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2806.93968375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33226233
PAW double counting = 5703.65300778 -5642.19328811
entropy T*S EENTRO = 0.01587919
eigenvalues EBANDS = -563.79073960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43712411 eV
energy without entropy = -90.45300331 energy(sigma->0) = -90.44241718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2831380E-03 (-0.6947646E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0421416 magnetization
Broyden mixing:
rms(total) = 0.21112E-02 rms(broyden)= 0.21108E-02
rms(prec ) = 0.26939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9336
6.9366 3.4750 2.4036 2.4036 1.7305 1.0614 1.0614 1.1328 1.1328 1.0165
1.0165 0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2806.88925583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32786648
PAW double counting = 5703.89636441 -5642.43585155
entropy T*S EENTRO = 0.01585847
eigenvalues EBANDS = -563.83782728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43740725 eV
energy without entropy = -90.45326572 energy(sigma->0) = -90.44269341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2164357E-03 (-0.1059828E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0413427 magnetization
Broyden mixing:
rms(total) = 0.84745E-03 rms(broyden)= 0.84510E-03
rms(prec ) = 0.10636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9109
7.1824 3.9682 2.6257 2.1782 1.7262 1.0391 1.0391 1.0958 1.0958 1.1045
1.1045 0.9672 0.8546 0.7713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2806.95481400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33248066
PAW double counting = 5708.16972826 -5646.71033800
entropy T*S EENTRO = 0.01583988
eigenvalues EBANDS = -563.77595854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43762369 eV
energy without entropy = -90.45346357 energy(sigma->0) = -90.44290365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3004524E-04 (-0.1383475E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0413497 magnetization
Broyden mixing:
rms(total) = 0.10075E-02 rms(broyden)= 0.10073E-02
rms(prec ) = 0.12154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8817
7.3309 3.9475 2.6398 1.9580 1.9580 1.0887 1.0887 1.1903 1.1903 1.1785
1.1785 0.9788 0.8389 0.8291 0.8291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2806.94876507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33214732
PAW double counting = 5707.73034887 -5646.27099230
entropy T*S EENTRO = 0.01585171
eigenvalues EBANDS = -563.78168231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43765373 eV
energy without entropy = -90.45350544 energy(sigma->0) = -90.44293764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3480584E-04 (-0.8550797E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0413875 magnetization
Broyden mixing:
rms(total) = 0.85281E-03 rms(broyden)= 0.85271E-03
rms(prec ) = 0.10787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9115
7.5174 4.2542 2.6355 2.6355 2.1205 1.0801 1.0801 1.1384 1.1384 1.1871
1.1871 1.1252 0.9033 0.9033 0.9124 0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2806.95041851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33255850
PAW double counting = 5706.67347305 -5645.21433682
entropy T*S EENTRO = 0.01586582
eigenvalues EBANDS = -563.78026862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43768854 eV
energy without entropy = -90.45355436 energy(sigma->0) = -90.44297715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1890284E-04 (-0.4983410E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0413888 magnetization
Broyden mixing:
rms(total) = 0.47266E-03 rms(broyden)= 0.47258E-03
rms(prec ) = 0.59922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9196
7.6440 4.5553 2.7653 2.7653 2.0027 1.6922 1.1962 1.1962 1.0844 1.0844
1.1192 1.1192 0.9665 0.9665 0.8780 0.8780 0.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2806.93535923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33184837
PAW double counting = 5706.02926780 -5644.56996996
entropy T*S EENTRO = 0.01585918
eigenvalues EBANDS = -563.79479165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43770744 eV
energy without entropy = -90.45356662 energy(sigma->0) = -90.44299383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4017042E-05 (-0.1381012E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0413888 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.85028685
-Hartree energ DENC = -2806.91951059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33084024
PAW double counting = 5705.70600581 -5644.24637927
entropy T*S EENTRO = 0.01584938
eigenvalues EBANDS = -563.80995506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43771146 eV
energy without entropy = -90.45356084 energy(sigma->0) = -90.44299458
--------------------------------------------------------------------------------------------------------
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 -79.6738 2 -79.7516 3 -79.6540 4 -79.6018 5 -93.0968
6 -93.1432 7 -92.9846 8 -92.9181 9 -39.6080 10 -39.6094
11 -39.6774 12 -39.6561 13 -39.6388 14 -39.5806 15 -39.8134
16 -39.8489 17 -39.9638 18 -43.8711
E-fermi : -5.7991 XC(G=0): -2.6598 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1915 2.00000
2 -24.0057 2.00000
3 -23.6780 2.00000
4 -23.3314 2.00000
5 -14.1105 2.00000
6 -13.4149 2.00000
7 -12.6491 2.00000
8 -11.6100 2.00000
9 -10.6108 2.00000
10 -9.7184 2.00000
11 -9.4571 2.00000
12 -9.2524 2.00000
13 -9.0386 2.00000
14 -8.5996 2.00000
15 -8.4561 2.00000
16 -8.2198 2.00000
17 -7.9316 2.00000
18 -7.7578 2.00000
19 -7.1402 2.00000
20 -6.8951 2.00000
21 -6.7578 2.00000
22 -6.5677 2.00000
23 -6.3204 2.00142
24 -6.2173 2.01180
25 -5.9620 1.98740
26 -0.0265 0.00000
27 0.0403 0.00000
28 0.5276 0.00000
29 0.6509 0.00000
30 0.7135 0.00000
31 1.0814 0.00000
32 1.3562 0.00000
33 1.4848 0.00000
34 1.6267 0.00000
35 1.6414 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1920 2.00000
2 -24.0063 2.00000
3 -23.6785 2.00000
4 -23.3319 2.00000
5 -14.1107 2.00000
6 -13.4152 2.00000
7 -12.6497 2.00000
8 -11.6103 2.00000
9 -10.6104 2.00000
10 -9.7181 2.00000
11 -9.4598 2.00000
12 -9.2528 2.00000
13 -9.0384 2.00000
14 -8.6000 2.00000
15 -8.4561 2.00000
16 -8.2194 2.00000
17 -7.9327 2.00000
18 -7.7585 2.00000
19 -7.1425 2.00000
20 -6.8969 2.00000
21 -6.7584 2.00000
22 -6.5687 2.00000
23 -6.3230 2.00134
24 -6.2118 2.01296
25 -5.9672 1.99925
26 0.0014 0.00000
27 0.1424 0.00000
28 0.5782 0.00000
29 0.6657 0.00000
30 0.7632 0.00000
31 0.9148 0.00000
32 1.2325 0.00000
33 1.4183 0.00000
34 1.6035 0.00000
35 1.6819 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1920 2.00000
2 -24.0063 2.00000
3 -23.6785 2.00000
4 -23.3318 2.00000
5 -14.1104 2.00000
6 -13.4150 2.00000
7 -12.6505 2.00000
8 -11.6106 2.00000
9 -10.6088 2.00000
10 -9.7192 2.00000
11 -9.4578 2.00000
12 -9.2532 2.00000
13 -9.0384 2.00000
14 -8.5984 2.00000
15 -8.4595 2.00000
16 -8.2217 2.00000
17 -7.9358 2.00000
18 -7.7580 2.00000
19 -7.1394 2.00000
20 -6.8971 2.00000
21 -6.7620 2.00000
22 -6.5671 2.00000
23 -6.3170 2.00154
24 -6.2177 2.01172
25 -5.9571 1.97471
26 -0.0079 0.00000
27 0.0723 0.00000
28 0.4921 0.00000
29 0.6540 0.00000
30 0.9493 0.00000
31 0.9694 0.00000
32 1.0621 0.00000
33 1.3940 0.00000
34 1.5553 0.00000
35 1.6969 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1920 2.00000
2 -24.0063 2.00000
3 -23.6785 2.00000
4 -23.3318 2.00000
5 -14.1108 2.00000
6 -13.4149 2.00000
7 -12.6496 2.00000
8 -11.6108 2.00000
9 -10.6106 2.00000
10 -9.7190 2.00000
11 -9.4583 2.00000
12 -9.2543 2.00000
13 -9.0368 2.00000
14 -8.5983 2.00000
15 -8.4567 2.00000
16 -8.2214 2.00000
17 -7.9330 2.00000
18 -7.7583 2.00000
19 -7.1415 2.00000
20 -6.8937 2.00000
21 -6.7589 2.00000
22 -6.5676 2.00000
23 -6.3224 2.00135
24 -6.2194 2.01137
25 -5.9627 1.98888
26 -0.0036 0.00000
27 0.1604 0.00000
28 0.4653 0.00000
29 0.6722 0.00000
30 0.7664 0.00000
31 1.0052 0.00000
32 1.1616 0.00000
33 1.3949 0.00000
34 1.5716 0.00000
35 1.6648 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1920 2.00000
2 -24.0062 2.00000
3 -23.6785 2.00000
4 -23.3318 2.00000
5 -14.1104 2.00000
6 -13.4150 2.00000
7 -12.6507 2.00000
8 -11.6104 2.00000
9 -10.6081 2.00000
10 -9.7184 2.00000
11 -9.4600 2.00000
12 -9.2532 2.00000
13 -9.0377 2.00000
14 -8.5984 2.00000
15 -8.4592 2.00000
16 -8.2210 2.00000
17 -7.9362 2.00000
18 -7.7580 2.00000
19 -7.1413 2.00000
20 -6.8977 2.00000
21 -6.7616 2.00000
22 -6.5673 2.00000
23 -6.3189 2.00147
24 -6.2115 2.01302
25 -5.9612 1.98541
26 0.0224 0.00000
27 0.1330 0.00000
28 0.5850 0.00000
29 0.7077 0.00000
30 0.8399 0.00000
31 1.0162 0.00000
32 1.1952 0.00000
33 1.2562 0.00000
34 1.4595 0.00000
35 1.5255 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1920 2.00000
2 -24.0062 2.00000
3 -23.6785 2.00000
4 -23.3319 2.00000
5 -14.1105 2.00000
6 -13.4147 2.00000
7 -12.6508 2.00000
8 -11.6107 2.00000
9 -10.6083 2.00000
10 -9.7193 2.00000
11 -9.4584 2.00000
12 -9.2549 2.00000
13 -9.0362 2.00000
14 -8.5967 2.00000
15 -8.4597 2.00000
16 -8.2229 2.00000
17 -7.9365 2.00000
18 -7.7579 2.00000
19 -7.1401 2.00000
20 -6.8946 2.00000
21 -6.7622 2.00000
22 -6.5662 2.00000
23 -6.3186 2.00148
24 -6.2190 2.01144
25 -5.9566 1.97364
26 0.0276 0.00000
27 0.1444 0.00000
28 0.5157 0.00000
29 0.6797 0.00000
30 0.8149 0.00000
31 1.0038 0.00000
32 1.1057 0.00000
33 1.2710 0.00000
34 1.4461 0.00000
35 1.7538 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1918 2.00000
2 -24.0063 2.00000
3 -23.6784 2.00000
4 -23.3320 2.00000
5 -14.1108 2.00000
6 -13.4149 2.00000
7 -12.6498 2.00000
8 -11.6105 2.00000
9 -10.6099 2.00000
10 -9.7182 2.00000
11 -9.4603 2.00000
12 -9.2544 2.00000
13 -9.0362 2.00000
14 -8.5981 2.00000
15 -8.4564 2.00000
16 -8.2206 2.00000
17 -7.9334 2.00000
18 -7.7586 2.00000
19 -7.1433 2.00000
20 -6.8946 2.00000
21 -6.7585 2.00000
22 -6.5678 2.00000
23 -6.3244 2.00129
24 -6.2131 2.01268
25 -5.9667 1.99826
26 0.0129 0.00000
27 0.2400 0.00000
28 0.6150 0.00000
29 0.6604 0.00000
30 0.8031 0.00000
31 0.9784 0.00000
32 1.1813 0.00000
33 1.2589 0.00000
34 1.3895 0.00000
35 1.5540 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1917 2.00000
2 -24.0058 2.00000
3 -23.6780 2.00000
4 -23.3315 2.00000
5 -14.1103 2.00000
6 -13.4145 2.00000
7 -12.6506 2.00000
8 -11.6101 2.00000
9 -10.6074 2.00000
10 -9.7183 2.00000
11 -9.4603 2.00000
12 -9.2545 2.00000
13 -9.0352 2.00000
14 -8.5961 2.00000
15 -8.4591 2.00000
16 -8.2217 2.00000
17 -7.9365 2.00000
18 -7.7575 2.00000
19 -7.1413 2.00000
20 -6.8948 2.00000
21 -6.7614 2.00000
22 -6.5661 2.00000
23 -6.3198 2.00144
24 -6.2122 2.01286
25 -5.9604 1.98326
26 0.0536 0.00000
27 0.2010 0.00000
28 0.5794 0.00000
29 0.6549 0.00000
30 0.9430 0.00000
31 1.0727 0.00000
32 1.1344 0.00000
33 1.2803 0.00000
34 1.4148 0.00000
35 1.5333 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
13.678 -16.760 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.760 20.565 0.048 0.024 -0.003 -0.061 -0.031 0.004
-0.038 0.048 -10.241 0.015 -0.038 12.650 -0.020 0.051
-0.019 0.024 0.015 -10.251 0.065 -0.020 12.663 -0.087
0.002 -0.003 -0.038 0.065 -10.342 0.051 -0.087 12.784
0.048 -0.061 12.650 -0.020 0.051 -15.543 0.027 -0.069
0.024 -0.031 -0.020 12.663 -0.087 0.027 -15.561 0.116
-0.003 0.004 0.051 -0.087 12.784 -0.069 0.116 -15.724
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.131 0.066 -0.008 0.053 0.027 -0.003
0.577 0.140 0.122 0.062 -0.007 0.024 0.012 -0.001
0.131 0.122 2.263 -0.029 0.076 0.275 -0.020 0.052
0.066 0.062 -0.029 2.298 -0.130 -0.020 0.292 -0.089
-0.008 -0.007 0.076 -0.130 2.466 0.052 -0.089 0.413
0.053 0.024 0.275 -0.020 0.052 0.038 -0.006 0.015
0.027 0.012 -0.020 0.292 -0.089 -0.006 0.043 -0.025
-0.003 -0.001 0.052 -0.089 0.413 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -2.07636 874.38162 -34.45699 -51.92895 -62.07337 -602.93413
Hartree 723.16220 1327.19501 756.59351 -51.75152 -31.20486 -425.57393
E(xc) -204.03121 -203.52436 -204.33734 0.04640 -0.06668 -0.38308
Local -1294.39358 -2760.16099 -1315.96034 109.70401 88.87370 1011.82095
n-local 16.92189 16.28637 16.04773 0.43353 -0.63150 -0.25661
augment 6.83566 6.79187 8.14339 -0.46926 0.31752 0.70780
Kinetic 742.56102 728.32015 763.19544 -5.95581 4.81148 16.54527
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4873316 -3.1772732 -3.2415418 0.0783988 0.0262919 -0.0737285
in kB -5.5873237 -5.0905551 -5.1935247 0.1256088 0.0421243 -0.1181261
external PRESSURE = -5.2904678 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
-----------------------------------------------------------------------------------------------
-.282E+02 0.168E+03 0.566E+02 0.291E+02 -.184E+03 -.644E+02 -.833E+00 0.155E+02 0.781E+01 -.756E-04 0.151E-03 0.652E-03
-.549E+02 -.362E+02 0.141E+03 0.507E+02 0.310E+02 -.158E+03 0.423E+01 0.521E+01 0.169E+02 0.755E-03 0.573E-03 0.123E-02
0.129E+02 0.534E+02 -.130E+03 0.851E-01 -.548E+02 0.139E+03 -.130E+02 0.154E+01 -.958E+01 0.734E-04 -.279E-03 0.709E-04
0.104E+03 -.165E+03 0.208E+02 -.138E+03 0.175E+03 -.335E+02 0.342E+02 -.980E+01 0.127E+02 -.633E-03 0.616E-03 0.165E-03
0.110E+03 0.135E+03 0.117E+01 -.112E+03 -.137E+03 -.130E+01 0.271E+01 0.214E+01 0.651E-01 -.491E-03 -.270E-04 0.679E-03
-.157E+03 0.657E+02 0.155E+02 0.161E+03 -.668E+02 -.148E+02 -.367E+01 0.101E+01 -.680E+00 0.115E-02 -.179E-02 0.121E-02
0.831E+02 -.269E+02 -.144E+03 -.845E+02 0.284E+02 0.146E+03 0.149E+01 -.158E+01 -.266E+01 -.372E-04 0.522E-03 -.324E-03
-.190E+02 -.144E+03 0.397E+02 0.186E+02 0.147E+03 -.398E+02 0.429E+00 -.312E+01 0.342E-01 -.205E-03 0.263E-02 0.220E-03
0.902E+01 0.439E+02 -.236E+02 -.903E+01 -.466E+02 0.252E+02 0.103E-01 0.271E+01 -.166E+01 -.526E-04 -.710E-04 0.736E-04
0.439E+02 0.132E+02 0.277E+02 -.463E+02 -.130E+02 -.296E+02 0.245E+01 -.167E+00 0.195E+01 -.560E-04 -.221E-04 0.876E-04
-.323E+02 0.300E+02 0.311E+02 0.337E+02 -.318E+02 -.332E+02 -.148E+01 0.186E+01 0.216E+01 0.993E-04 -.137E-03 -.189E-04
-.415E+02 -.286E+00 -.309E+02 0.433E+02 0.920E+00 0.334E+02 -.181E+01 -.639E+00 -.248E+01 0.718E-04 -.256E-04 0.119E-03
0.480E+02 0.196E+01 -.188E+02 -.511E+02 -.237E+01 0.192E+02 0.314E+01 0.396E+00 -.387E+00 -.316E-04 0.367E-04 0.128E-04
-.108E+02 -.118E+02 -.461E+02 0.123E+02 0.123E+02 0.488E+02 -.150E+01 -.573E+00 -.272E+01 -.599E-06 0.584E-04 0.250E-04
0.293E+02 -.235E+02 0.231E+02 -.321E+02 0.243E+02 -.240E+02 0.290E+01 -.775E+00 0.917E+00 -.706E-05 0.119E-03 0.262E-05
-.271E+02 -.270E+02 0.251E+02 0.292E+02 0.285E+02 -.269E+02 -.213E+01 -.142E+01 0.182E+01 0.110E-06 0.119E-03 -.292E-04
-.180E+02 -.285E+02 -.249E+02 0.185E+02 0.294E+02 0.277E+02 -.474E+00 -.918E+00 -.278E+01 -.126E-04 0.101E-03 0.628E-04
-.703E+02 -.557E+02 0.125E+02 0.776E+02 0.590E+02 -.143E+02 -.730E+01 -.332E+01 0.180E+01 -.503E-03 -.117E-03 0.147E-03
-----------------------------------------------------------------------------------------------
-.194E+02 -.804E+01 -.231E+02 0.000E+00 0.114E-12 0.426E-13 0.194E+02 0.802E+01 0.231E+02 0.434E-04 0.246E-02 0.439E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64688 2.54470 4.77104 0.071169 0.028444 -0.041984
5.56681 4.76718 3.52688 0.012114 -0.023917 0.003514
3.25372 3.76419 6.72223 -0.091878 0.171358 0.134791
2.68087 6.40707 6.28512 0.024525 0.019667 -0.018586
3.27258 2.51313 5.66671 -0.037537 -0.098401 -0.057513
5.98047 3.36074 4.26938 -0.071867 -0.025666 0.019751
2.55858 5.13410 7.33041 0.069126 -0.095452 -0.075964
5.37762 6.39883 3.62542 -0.030628 0.005840 -0.009253
3.26755 1.24224 6.44290 0.000313 0.027990 -0.030155
2.10260 2.59618 4.74184 0.043732 0.006800 0.041885
6.66926 2.50296 3.27142 -0.004096 0.021087 0.021221
6.84177 3.67102 5.44820 -0.009495 -0.004534 -0.024175
1.09506 4.93960 7.51072 0.039849 -0.009119 -0.008842
3.26756 5.40785 8.61131 -0.012831 0.002256 -0.003914
4.00020 6.77087 3.18942 0.041639 -0.020615 -0.001578
6.38812 7.07276 2.76284 0.004679 0.007051 0.009272
5.57240 6.85362 5.04415 -0.022744 0.003104 -0.003969
3.55879 6.77815 6.09059 -0.026069 -0.015892 0.045499
-----------------------------------------------------------------------------------
total drift: -0.003172 -0.010792 0.016773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4377114567 eV
energy without entropy= -90.4535608386 energy(sigma->0) = -90.44299458
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.215
4 1.245 2.945 0.010 4.200
5 0.670 0.957 0.310 1.937
6 0.670 0.955 0.307 1.931
7 0.674 0.958 0.298 1.929
8 0.687 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.136
User time (sec): 160.264
System time (sec): 0.872
Elapsed time (sec): 161.373
Maximum memory used (kb): 884180.
Average memory used (kb): N/A
Minor page faults: 187459
Major page faults: 0
Voluntary context switches: 4314