./iterations/neb0_image06_iter148_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 03:23:17
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 0.473 0.233 0.482- 5 1.63 6 1.65
2 0.577 0.476 0.438- 6 1.60 8 1.63
3 0.306 0.353 0.664- 7 1.64 5 1.66
4 0.330 0.570 0.510- 7 1.68 8 1.69
5 0.333 0.221 0.567- 10 1.49 9 1.49 1 1.63 3 1.66
6 0.608 0.320 0.450- 11 1.47 12 1.47 2 1.60 1 1.65
7 0.282 0.515 0.661- 14 1.48 13 1.51 3 1.64 4 1.68
8 0.482 0.609 0.448- 16 1.50 17 1.51 2 1.63 4 1.69
9 0.334 0.107 0.663- 5 1.49
10 0.223 0.214 0.467- 5 1.49
11 0.662 0.277 0.321- 6 1.47
12 0.705 0.304 0.560- 6 1.47
13 0.138 0.537 0.700- 7 1.51
14 0.372 0.588 0.753- 7 1.48
15 0.396 0.818 0.505-
16 0.474 0.660 0.307- 8 1.50
17 0.583 0.697 0.520- 8 1.51
18 0.332 0.774 0.516-
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)
0.472508580 0.232773510 0.482498710
0.577110800 0.476465220 0.438268030
0.306168040 0.353013600 0.664259200
0.330193520 0.569741390 0.509860850
0.333255940 0.221390050 0.567147150
0.608476990 0.319792770 0.450043380
0.281567190 0.514793800 0.660812840
0.482391170 0.609277860 0.447837840
0.333751020 0.106563390 0.662694710
0.223085260 0.213944300 0.467031570
0.662126430 0.276723400 0.320645920
0.704956240 0.304153390 0.560254480
0.137651570 0.537028140 0.700390170
0.371708350 0.587881220 0.752576670
0.395789880 0.817543530 0.504888030
0.474239580 0.659914950 0.306802240
0.582653660 0.697081390 0.519544440
0.332451750 0.774435930 0.515501760
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)
0.47250858 0.23277351 0.48249871
0.57711080 0.47646522 0.43826803
0.30616804 0.35301360 0.66425920
0.33019352 0.56974139 0.50986085
0.33325594 0.22139005 0.56714715
0.60847699 0.31979277 0.45004338
0.28156719 0.51479380 0.66081284
0.48239117 0.60927786 0.44783784
0.33375102 0.10656339 0.66269471
0.22308526 0.21394430 0.46703157
0.66212643 0.27672340 0.32064592
0.70495624 0.30415339 0.56025448
0.13765157 0.53702814 0.70039017
0.37170835 0.58788122 0.75257667
0.39578988 0.81754353 0.50488803
0.47423958 0.65991495 0.30680224
0.58265366 0.69708139 0.51954444
0.33245175 0.77443593 0.51550176
position of ions in cartesian coordinates (Angst):
4.72508580 2.32773510 4.82498710
5.77110800 4.76465220 4.38268030
3.06168040 3.53013600 6.64259200
3.30193520 5.69741390 5.09860850
3.33255940 2.21390050 5.67147150
6.08476990 3.19792770 4.50043380
2.81567190 5.14793800 6.60812840
4.82391170 6.09277860 4.47837840
3.33751020 1.06563390 6.62694710
2.23085260 2.13944300 4.67031570
6.62126430 2.76723400 3.20645920
7.04956240 3.04153390 5.60254480
1.37651570 5.37028140 7.00390170
3.71708350 5.87881220 7.52576670
3.95789880 8.17543530 5.04888030
4.74239580 6.59914950 3.06802240
5.82653660 6.97081390 5.19544440
3.32451750 7.74435930 5.15501760
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
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 : 640
total energy-change (2. order) : 0.3713518E+03 (-0.1434808E+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 = 1136.46979135
-Hartree energ DENC = -2927.23631335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47056154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01647867
eigenvalues EBANDS = -271.06056361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.35181524 eV
energy without entropy = 371.36829392 energy(sigma->0) = 371.35730813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3676150E+03 (-0.3559594E+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 = 1136.46979135
-Hartree energ DENC = -2927.23631335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47056154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00940772
eigenvalues EBANDS = -638.70146115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.73680409 eV
energy without entropy = 3.72739637 energy(sigma->0) = 3.73366819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9954871E+02 (-0.9919207E+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 = 1136.46979135
-Hartree energ DENC = -2927.23631335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47056154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01674022
eigenvalues EBANDS = -738.25750625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.81190851 eV
energy without entropy = -95.82864873 energy(sigma->0) = -95.81748858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4551716E+01 (-0.4540020E+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 = 1136.46979135
-Hartree energ DENC = -2927.23631335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47056154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02229750
eigenvalues EBANDS = -742.81478000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36362497 eV
energy without entropy = -100.38592247 energy(sigma->0) = -100.37105747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9007265E-01 (-0.9002963E-01)
number of electron 50.0000037 magnetization
augmentation part 2.6925257 magnetization
Broyden mixing:
rms(total) = 0.22610E+01 rms(broyden)= 0.22601E+01
rms(prec ) = 0.27615E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -2927.23631335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47056154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02198186
eigenvalues EBANDS = -742.90453701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.45369762 eV
energy without entropy = -100.47567949 energy(sigma->0) = -100.46102491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8567269E+01 (-0.3050780E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1261815 magnetization
Broyden mixing:
rms(total) = 0.11866E+01 rms(broyden)= 0.11862E+01
rms(prec ) = 0.13170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3028.59142337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19002071
PAW double counting = 3148.12865878 -3086.49939464
entropy T*S EENTRO = 0.01785705
eigenvalues EBANDS = -638.23708966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.88642858 eV
energy without entropy = -91.90428563 energy(sigma->0) = -91.89238093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8288374E+00 (-0.1731644E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0363821 magnetization
Broyden mixing:
rms(total) = 0.48109E+00 rms(broyden)= 0.48102E+00
rms(prec ) = 0.58585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
1.1196 1.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3055.14399593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30374127
PAW double counting = 4857.40536703 -4795.89814676
entropy T*S EENTRO = 0.01445210
eigenvalues EBANDS = -612.84395145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05759118 eV
energy without entropy = -91.07204328 energy(sigma->0) = -91.06240855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3755503E+00 (-0.5529000E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0582420 magnetization
Broyden mixing:
rms(total) = 0.16812E+00 rms(broyden)= 0.16810E+00
rms(prec ) = 0.22856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.1804 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3070.48005539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53876779
PAW double counting = 5598.97032597 -5537.46333885
entropy T*S EENTRO = 0.01267558
eigenvalues EBANDS = -598.36535848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68204083 eV
energy without entropy = -90.69471641 energy(sigma->0) = -90.68626602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8820661E-01 (-0.1291844E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0593286 magnetization
Broyden mixing:
rms(total) = 0.42685E-01 rms(broyden)= 0.42662E-01
rms(prec ) = 0.86479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
2.3887 1.0920 1.0920 1.5283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3086.72849716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54867646
PAW double counting = 5898.21065751 -5836.76038357
entropy T*S EENTRO = 0.01224346
eigenvalues EBANDS = -582.98147346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59383422 eV
energy without entropy = -90.60607768 energy(sigma->0) = -90.59791537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9571906E-02 (-0.3406455E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0511349 magnetization
Broyden mixing:
rms(total) = 0.28056E-01 rms(broyden)= 0.28046E-01
rms(prec ) = 0.53736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
2.5111 2.5111 0.9550 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3095.51623517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89759565
PAW double counting = 5919.12852700 -5857.68898345
entropy T*S EENTRO = 0.01215792
eigenvalues EBANDS = -574.52226681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58426231 eV
energy without entropy = -90.59642023 energy(sigma->0) = -90.58831495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4156601E-02 (-0.9125543E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0566218 magnetization
Broyden mixing:
rms(total) = 0.14779E-01 rms(broyden)= 0.14772E-01
rms(prec ) = 0.30048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
2.6134 2.2501 0.9697 1.3131 1.1545 1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3098.35933496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86895013
PAW double counting = 5838.07547899 -5776.59465870
entropy T*S EENTRO = 0.01211356
eigenvalues EBANDS = -571.69591048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58841891 eV
energy without entropy = -90.60053248 energy(sigma->0) = -90.59245677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2257216E-02 (-0.1693082E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0552693 magnetization
Broyden mixing:
rms(total) = 0.86981E-02 rms(broyden)= 0.86971E-02
rms(prec ) = 0.20048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7295
3.3988 2.4142 2.0909 1.1339 1.1339 0.9459 0.9888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3100.53995621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94862035
PAW double counting = 5857.96443779 -5796.48491628
entropy T*S EENTRO = 0.01207303
eigenvalues EBANDS = -569.59587737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59067613 eV
energy without entropy = -90.60274916 energy(sigma->0) = -90.59470047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.4229600E-02 (-0.1901028E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0548949 magnetization
Broyden mixing:
rms(total) = 0.60517E-02 rms(broyden)= 0.60490E-02
rms(prec ) = 0.10992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
3.4876 2.4806 2.1623 0.9324 1.1091 1.1091 1.0809 1.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3102.63314622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97308619
PAW double counting = 5854.60099173 -5793.11372447
entropy T*S EENTRO = 0.01204960
eigenvalues EBANDS = -567.53910509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59490573 eV
energy without entropy = -90.60695533 energy(sigma->0) = -90.59892226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2519076E-02 (-0.6081843E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0550201 magnetization
Broyden mixing:
rms(total) = 0.33198E-02 rms(broyden)= 0.33177E-02
rms(prec ) = 0.68161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
5.0613 2.6422 2.2827 1.2736 0.9168 1.0938 1.0938 1.0808 1.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3103.08786313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97479744
PAW double counting = 5855.52748539 -5794.04189360
entropy T*S EENTRO = 0.01207142
eigenvalues EBANDS = -567.08696488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59742481 eV
energy without entropy = -90.60949623 energy(sigma->0) = -90.60144861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2392455E-02 (-0.3890386E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0541798 magnetization
Broyden mixing:
rms(total) = 0.33856E-02 rms(broyden)= 0.33842E-02
rms(prec ) = 0.51217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
5.6702 2.7157 2.2806 1.6956 1.0998 1.0998 0.9063 0.9063 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3103.55478341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98043658
PAW double counting = 5860.08574161 -5798.60264939
entropy T*S EENTRO = 0.01208301
eigenvalues EBANDS = -566.62558820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59981726 eV
energy without entropy = -90.61190027 energy(sigma->0) = -90.60384493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1042247E-02 (-0.1587760E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0541283 magnetization
Broyden mixing:
rms(total) = 0.17463E-02 rms(broyden)= 0.17453E-02
rms(prec ) = 0.29221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9706
6.7077 3.0733 2.5181 1.9584 1.1649 1.1649 1.1910 0.9443 0.9443 1.0048
1.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3103.57101206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97628926
PAW double counting = 5858.78420185 -5797.30044357
entropy T*S EENTRO = 0.01207754
eigenvalues EBANDS = -566.60691507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60085951 eV
energy without entropy = -90.61293705 energy(sigma->0) = -90.60488536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1099619E-02 (-0.1887367E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0548678 magnetization
Broyden mixing:
rms(total) = 0.16179E-02 rms(broyden)= 0.16169E-02
rms(prec ) = 0.21419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
6.9587 3.3870 2.5208 2.1497 1.4897 1.1269 1.1269 0.9173 0.9642 0.9642
0.9733 0.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3103.48116600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96857776
PAW double counting = 5856.91260530 -5795.42723927
entropy T*S EENTRO = 0.01207908
eigenvalues EBANDS = -566.69175855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60195913 eV
energy without entropy = -90.61403821 energy(sigma->0) = -90.60598549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2304670E-03 (-0.2244632E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0547281 magnetization
Broyden mixing:
rms(total) = 0.81688E-03 rms(broyden)= 0.81678E-03
rms(prec ) = 0.10725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0456
7.4227 4.0672 2.6839 2.3889 1.7310 1.0309 1.0309 1.1419 1.1419 1.0636
1.0636 0.9157 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3103.50326578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96943614
PAW double counting = 5856.75561812 -5795.27071283
entropy T*S EENTRO = 0.01208514
eigenvalues EBANDS = -566.67029293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60218959 eV
energy without entropy = -90.61427473 energy(sigma->0) = -90.60621797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.1522168E-03 (-0.3661943E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0544462 magnetization
Broyden mixing:
rms(total) = 0.53741E-03 rms(broyden)= 0.53670E-03
rms(prec ) = 0.71190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9631
7.4349 4.1654 2.5484 2.4569 1.7666 1.0548 1.0548 1.0810 1.0810 1.0606
1.0606 0.8874 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3103.49901169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96975734
PAW double counting = 5857.43347642 -5795.94876365
entropy T*S EENTRO = 0.01208814
eigenvalues EBANDS = -566.67483092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60234181 eV
energy without entropy = -90.61442996 energy(sigma->0) = -90.60637119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2001481E-04 (-0.4270539E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0545508 magnetization
Broyden mixing:
rms(total) = 0.20853E-03 rms(broyden)= 0.20840E-03
rms(prec ) = 0.30212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
7.7358 4.4089 2.6151 2.6151 1.7859 1.0938 1.0938 1.3744 1.1490 1.1490
1.0141 1.0141 0.9317 0.8984 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3103.47700985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96869975
PAW double counting = 5857.11851647 -5795.63353813
entropy T*S EENTRO = 0.01208494
eigenvalues EBANDS = -566.69605757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60236183 eV
energy without entropy = -90.61444677 energy(sigma->0) = -90.60639014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.2873540E-04 (-0.3865490E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0545571 magnetization
Broyden mixing:
rms(total) = 0.11906E-03 rms(broyden)= 0.11888E-03
rms(prec ) = 0.17385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9936
7.8229 4.7701 2.6917 2.6917 1.9560 1.8700 1.0496 1.0496 1.1254 1.1254
1.0043 1.0043 0.9276 0.9276 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3103.48207596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96914335
PAW double counting = 5857.30641363 -5795.82158537
entropy T*S EENTRO = 0.01208453
eigenvalues EBANDS = -566.69131329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60239056 eV
energy without entropy = -90.61447510 energy(sigma->0) = -90.60641874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1080285E-04 (-0.1300384E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0545485 magnetization
Broyden mixing:
rms(total) = 0.10885E-03 rms(broyden)= 0.10883E-03
rms(prec ) = 0.14449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
7.9674 4.9974 3.0408 2.4610 2.4610 1.7880 1.0938 1.0938 1.1661 1.1661
0.9987 0.9987 1.0505 1.0505 0.9051 0.9051 0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3103.48854918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96944587
PAW double counting = 5857.43148940 -5795.94675718
entropy T*S EENTRO = 0.01208492
eigenvalues EBANDS = -566.68505773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60240136 eV
energy without entropy = -90.61448628 energy(sigma->0) = -90.60642967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.2852935E-05 (-0.4522129E-07)
number of electron 50.0000030 magnetization
augmentation part 2.0545485 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.46979135
-Hartree energ DENC = -3103.49133552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96959500
PAW double counting = 5857.48990117 -5796.00522878
entropy T*S EENTRO = 0.01208563
eigenvalues EBANDS = -566.68236427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60240422 eV
energy without entropy = -90.61448985 energy(sigma->0) = -90.60643276
--------------------------------------------------------------------------------------------------------
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 -79.7213 2 -79.6155 3 -79.7004 4 -79.7599 5 -93.1561
6 -92.9415 7 -93.3209 8 -93.2492 9 -39.6759 10 -39.5962
11 -39.6400 12 -39.5693 13 -39.9249 14 -39.7956 15 -40.6937
16 -39.5649 17 -39.4648 18 -40.8702
E-fermi : -5.5675 XC(G=0): -2.5650 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3266 2.00000
2 -23.8208 2.00000
3 -23.7554 2.00000
4 -23.2360 2.00000
5 -14.2552 2.00000
6 -13.1688 2.00000
7 -12.9294 2.00000
8 -11.1259 2.00000
9 -10.7749 2.00000
10 -9.7405 2.00000
11 -9.6287 2.00000
12 -9.3337 2.00000
13 -9.2202 2.00000
14 -8.8093 2.00000
15 -8.6953 2.00000
16 -8.3904 2.00000
17 -8.0678 2.00000
18 -7.5962 2.00000
19 -7.5025 2.00000
20 -7.2072 2.00000
21 -7.0358 2.00000
22 -6.6101 2.00000
23 -6.2692 2.00001
24 -6.0942 2.00125
25 -5.7327 1.99279
26 0.0912 0.00000
27 0.1438 0.00000
28 0.3305 0.00000
29 0.6326 0.00000
30 0.8774 0.00000
31 1.2778 0.00000
32 1.4270 0.00000
33 1.4854 0.00000
34 1.6358 0.00000
35 1.6711 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3270 2.00000
2 -23.8214 2.00000
3 -23.7559 2.00000
4 -23.2365 2.00000
5 -14.2555 2.00000
6 -13.1691 2.00000
7 -12.9299 2.00000
8 -11.1265 2.00000
9 -10.7748 2.00000
10 -9.7390 2.00000
11 -9.6295 2.00000
12 -9.3369 2.00000
13 -9.2205 2.00000
14 -8.8094 2.00000
15 -8.6950 2.00000
16 -8.3905 2.00000
17 -8.0684 2.00000
18 -7.5972 2.00000
19 -7.5040 2.00000
20 -7.2076 2.00000
21 -7.0373 2.00000
22 -6.6112 2.00000
23 -6.2683 2.00001
24 -6.0962 2.00119
25 -5.7352 1.99854
26 0.0769 0.00000
27 0.3074 0.00000
28 0.3696 0.00000
29 0.6832 0.00000
30 0.8056 0.00000
31 1.0910 0.00000
32 1.3163 0.00000
33 1.5367 0.00000
34 1.5752 0.00000
35 1.7355 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3271 2.00000
2 -23.8213 2.00000
3 -23.7559 2.00000
4 -23.2365 2.00000
5 -14.2539 2.00000
6 -13.1704 2.00000
7 -12.9341 2.00000
8 -11.1177 2.00000
9 -10.7561 2.00000
10 -9.7984 2.00000
11 -9.6255 2.00000
12 -9.3348 2.00000
13 -9.2314 2.00000
14 -8.7974 2.00000
15 -8.6805 2.00000
16 -8.3373 2.00000
17 -8.1009 2.00000
18 -7.5940 2.00000
19 -7.5023 2.00000
20 -7.1951 2.00000
21 -7.0338 2.00000
22 -6.6412 2.00000
23 -6.2696 2.00001
24 -6.0951 2.00122
25 -5.7351 1.99842
26 0.1555 0.00000
27 0.3073 0.00000
28 0.3295 0.00000
29 0.5493 0.00000
30 0.9250 0.00000
31 1.1734 0.00000
32 1.3009 0.00000
33 1.5944 0.00000
34 1.6477 0.00000
35 1.6935 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3269 2.00000
2 -23.8215 2.00000
3 -23.7559 2.00000
4 -23.2365 2.00000
5 -14.2554 2.00000
6 -13.1690 2.00000
7 -12.9298 2.00000
8 -11.1264 2.00000
9 -10.7752 2.00000
10 -9.7407 2.00000
11 -9.6294 2.00000
12 -9.3342 2.00000
13 -9.2207 2.00000
14 -8.8094 2.00000
15 -8.6957 2.00000
16 -8.3909 2.00000
17 -8.0685 2.00000
18 -7.5970 2.00000
19 -7.5032 2.00000
20 -7.2079 2.00000
21 -7.0356 2.00000
22 -6.6111 2.00000
23 -6.2710 2.00001
24 -6.0946 2.00124
25 -5.7340 1.99576
26 0.0609 0.00000
27 0.2482 0.00000
28 0.5060 0.00000
29 0.5994 0.00000
30 0.7883 0.00000
31 0.9212 0.00000
32 1.3156 0.00000
33 1.5649 0.00000
34 1.7655 0.00000
35 1.8564 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3270 2.00000
2 -23.8214 2.00000
3 -23.7558 2.00000
4 -23.2365 2.00000
5 -14.2538 2.00000
6 -13.1704 2.00000
7 -12.9342 2.00000
8 -11.1177 2.00000
9 -10.7555 2.00000
10 -9.7964 2.00000
11 -9.6259 2.00000
12 -9.3375 2.00000
13 -9.2313 2.00000
14 -8.7968 2.00000
15 -8.6800 2.00000
16 -8.3367 2.00000
17 -8.1011 2.00000
18 -7.5942 2.00000
19 -7.5030 2.00000
20 -7.1948 2.00000
21 -7.0347 2.00000
22 -6.6411 2.00000
23 -6.2679 2.00001
24 -6.0967 2.00118
25 -5.7370 2.00253
26 0.1493 0.00000
27 0.3947 0.00000
28 0.4961 0.00000
29 0.5937 0.00000
30 0.9181 0.00000
31 1.0062 0.00000
32 1.2828 0.00000
33 1.3843 0.00000
34 1.5782 0.00000
35 1.6379 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3270 2.00000
2 -23.8214 2.00000
3 -23.7559 2.00000
4 -23.2364 2.00000
5 -14.2539 2.00000
6 -13.1704 2.00000
7 -12.9340 2.00000
8 -11.1177 2.00000
9 -10.7560 2.00000
10 -9.7982 2.00000
11 -9.6257 2.00000
12 -9.3348 2.00000
13 -9.2316 2.00000
14 -8.7970 2.00000
15 -8.6804 2.00000
16 -8.3373 2.00000
17 -8.1011 2.00000
18 -7.5939 2.00000
19 -7.5025 2.00000
20 -7.1949 2.00000
21 -7.0331 2.00000
22 -6.6413 2.00000
23 -6.2705 2.00001
24 -6.0947 2.00123
25 -5.7359 2.00000
26 0.1126 0.00000
27 0.3304 0.00000
28 0.4879 0.00000
29 0.6331 0.00000
30 0.8984 0.00000
31 1.0990 0.00000
32 1.2304 0.00000
33 1.3983 0.00000
34 1.6087 0.00000
35 1.6750 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3269 2.00000
2 -23.8214 2.00000
3 -23.7559 2.00000
4 -23.2364 2.00000
5 -14.2555 2.00000
6 -13.1691 2.00000
7 -12.9299 2.00000
8 -11.1263 2.00000
9 -10.7747 2.00000
10 -9.7389 2.00000
11 -9.6297 2.00000
12 -9.3371 2.00000
13 -9.2208 2.00000
14 -8.8089 2.00000
15 -8.6948 2.00000
16 -8.3906 2.00000
17 -8.0686 2.00000
18 -7.5970 2.00000
19 -7.5040 2.00000
20 -7.2075 2.00000
21 -7.0367 2.00000
22 -6.6109 2.00000
23 -6.2691 2.00001
24 -6.0961 2.00119
25 -5.7357 1.99963
26 0.0510 0.00000
27 0.2949 0.00000
28 0.5240 0.00000
29 0.8158 0.00000
30 0.8808 0.00000
31 0.9613 0.00000
32 1.2125 0.00000
33 1.3662 0.00000
34 1.5019 0.00000
35 1.7339 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3265 2.00000
2 -23.8210 2.00000
3 -23.7555 2.00000
4 -23.2361 2.00000
5 -14.2537 2.00000
6 -13.1701 2.00000
7 -12.9340 2.00000
8 -11.1173 2.00000
9 -10.7552 2.00000
10 -9.7962 2.00000
11 -9.6258 2.00000
12 -9.3373 2.00000
13 -9.2311 2.00000
14 -8.7959 2.00000
15 -8.6795 2.00000
16 -8.3365 2.00000
17 -8.1008 2.00000
18 -7.5934 2.00000
19 -7.5024 2.00000
20 -7.1941 2.00000
21 -7.0337 2.00000
22 -6.6403 2.00000
23 -6.2682 2.00001
24 -6.0959 2.00120
25 -5.7370 2.00258
26 0.1057 0.00000
27 0.3848 0.00000
28 0.6107 0.00000
29 0.6894 0.00000
30 1.0151 0.00000
31 1.1167 0.00000
32 1.1955 0.00000
33 1.3383 0.00000
34 1.4692 0.00000
35 1.6247 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
13.685 -16.769 -0.034 -0.027 0.003 0.043 0.034 -0.004
-16.769 20.577 0.044 0.035 -0.004 -0.055 -0.044 0.005
-0.034 0.044 -10.255 0.011 -0.045 12.669 -0.015 0.060
-0.027 0.035 0.011 -10.254 0.058 -0.015 12.667 -0.077
0.003 -0.004 -0.045 0.058 -10.355 0.060 -0.077 12.802
0.043 -0.055 12.669 -0.015 0.060 -15.570 0.021 -0.080
0.034 -0.044 -0.015 12.667 -0.077 0.021 -15.567 0.104
-0.004 0.005 0.060 -0.077 12.802 -0.080 0.104 -15.749
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.123 0.091 -0.015 0.050 0.037 -0.006
0.578 0.141 0.112 0.087 -0.011 0.023 0.017 -0.003
0.123 0.112 2.269 -0.029 0.090 0.281 -0.017 0.061
0.091 0.087 -0.029 2.283 -0.108 -0.017 0.282 -0.078
-0.015 -0.011 0.090 -0.108 2.480 0.061 -0.077 0.419
0.050 0.023 0.281 -0.017 0.061 0.039 -0.005 0.017
0.037 0.017 -0.017 0.282 -0.077 -0.005 0.040 -0.022
-0.006 -0.003 0.061 -0.078 0.419 0.017 -0.022 0.079
------------------------ 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 335.06992 1235.36375 -433.96604 -74.32737 -83.51905 -668.04913
Hartree 986.47454 1680.51816 436.49281 -53.11489 -62.19921 -436.35278
E(xc) -204.42513 -203.92917 -205.03698 -0.03841 -0.02060 -0.55908
Local -1893.88201 -3475.32837 -596.82221 127.19197 144.28646 1084.22593
n-local 15.78882 14.05007 15.09062 0.62801 -0.15797 -0.63337
augment 7.19962 7.07620 8.03663 -0.03150 0.02516 0.77283
Kinetic 740.54922 737.07490 765.00875 -2.93954 2.12499 22.53089
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6919671 2.3586036 -3.6633513 -2.6317282 0.5398029 1.9352794
in kB -9.1195406 3.7789012 -5.8693384 -4.2164953 0.8648600 3.1006608
external PRESSURE = -3.7366593 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
-----------------------------------------------------------------------------------------------
-.405E+02 0.188E+03 0.765E+02 0.418E+02 -.202E+03 -.876E+02 -.119E+01 0.140E+02 0.112E+02 0.484E-04 -.202E-03 -.923E-04
-.173E+03 -.683E+02 0.860E+02 0.186E+03 0.763E+02 -.904E+02 -.133E+02 -.769E+01 0.436E+01 -.160E-03 0.648E-04 -.371E-04
0.919E+02 0.721E+02 -.191E+03 -.925E+02 -.799E+02 0.210E+03 0.722E+00 0.763E+01 -.187E+02 -.656E-04 0.134E-03 -.188E-03
0.147E+03 -.114E+03 0.804E+02 -.165E+03 0.116E+03 -.968E+02 0.180E+02 -.217E+01 0.164E+02 -.105E-03 0.305E-03 -.199E-03
0.102E+03 0.153E+03 -.121E+02 -.105E+03 -.155E+03 0.116E+02 0.233E+01 0.240E+01 0.758E+00 0.467E-04 -.210E-05 -.400E-04
-.169E+03 0.883E+02 0.422E+02 0.172E+03 -.878E+02 -.427E+02 -.344E+01 -.117E+01 0.686E+00 -.380E-04 -.120E-03 -.390E-04
0.103E+03 -.959E+02 -.138E+03 -.102E+03 0.971E+02 0.141E+03 -.787E+00 -.113E+01 -.359E+01 0.126E-03 0.979E-04 -.248E-03
-.439E+02 -.157E+03 0.647E+02 0.497E+02 0.158E+03 -.678E+02 -.542E+01 -.159E+01 0.280E+01 -.330E-03 0.618E-04 0.723E-04
0.814E+01 0.412E+02 -.305E+02 -.804E+01 -.436E+02 0.323E+02 0.212E-01 0.239E+01 -.206E+01 0.669E-05 -.219E-04 -.143E-04
0.431E+02 0.194E+02 0.299E+02 -.454E+02 -.196E+02 -.320E+02 0.232E+01 0.139E+00 0.213E+01 0.257E-04 -.316E-05 0.256E-05
-.302E+02 0.203E+02 0.438E+02 0.315E+02 -.215E+02 -.470E+02 -.121E+01 0.926E+00 0.294E+01 -.179E-05 -.211E-04 -.675E-05
-.445E+02 0.133E+02 -.292E+02 0.469E+02 -.138E+02 0.318E+02 -.213E+01 0.301E+00 -.243E+01 -.128E-04 -.924E-05 -.188E-04
0.464E+02 -.145E+02 -.225E+02 -.490E+02 0.150E+02 0.229E+02 0.293E+01 -.397E+00 -.899E+00 0.315E-04 0.534E-05 0.517E-06
-.146E+02 -.281E+02 -.467E+02 0.166E+02 0.297E+02 0.490E+02 -.196E+01 -.162E+01 -.196E+01 -.943E-05 0.209E-04 -.179E-04
-.120E+02 -.363E+02 0.280E+01 0.152E+02 0.393E+02 -.325E+01 -.384E+01 -.280E+01 0.585E+00 -.245E-04 -.283E-04 0.387E-06
-.202E+01 -.266E+02 0.490E+02 0.149E+01 0.277E+02 -.516E+02 0.392E-01 -.103E+01 0.294E+01 -.442E-05 0.253E-04 0.181E-04
-.359E+02 -.375E+02 -.154E+02 0.373E+02 0.392E+02 0.170E+02 -.215E+01 -.166E+01 -.131E+01 -.667E-04 0.119E-04 -.299E-04
0.285E+02 -.254E+02 -.272E+01 -.320E+02 0.235E+02 0.327E+01 0.405E+01 0.261E+01 -.713E+00 0.321E-04 -.344E-04 -.142E-05
-----------------------------------------------------------------------------------------------
0.506E+01 -.914E+01 -.132E+02 -.107E-12 -.249E-13 -.444E-14 -.508E+01 0.913E+01 0.132E+02 -.500E-03 0.285E-03 -.838E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72509 2.32774 4.82499 0.137996 -0.103715 0.068039
5.77111 4.76465 4.38268 -0.385203 0.318055 -0.063587
3.06168 3.53014 6.64259 0.137186 -0.184845 0.009072
3.30194 5.69741 5.09861 0.461281 -0.165952 0.064978
3.33256 2.21390 5.67147 -0.417532 0.154814 0.274687
6.08477 3.19793 4.50043 0.005732 -0.675189 0.152733
2.81567 5.14794 6.60813 0.228080 0.016944 -0.337027
4.82391 6.09278 4.47838 0.383609 0.196631 -0.326509
3.33751 1.06563 6.62695 0.128116 -0.001110 -0.230388
2.23085 2.13944 4.67032 0.005337 -0.099030 0.049215
6.62126 2.76723 3.20646 0.134504 -0.290942 -0.291876
7.04956 3.04153 5.60254 0.208795 -0.194947 0.210449
1.37652 5.37028 7.00390 0.312855 0.137978 -0.474315
3.71708 5.87881 7.52577 0.064066 -0.082101 0.355355
3.95790 8.17544 5.04888 -0.598149 0.157203 0.126120
4.74240 6.59915 3.06802 -0.490877 -0.013536 0.300900
5.82654 6.97081 5.19544 -0.773366 0.034056 0.274053
3.32452 7.74436 5.15502 0.457571 0.795686 -0.161897
-----------------------------------------------------------------------------------
total drift: -0.017043 -0.007336 -0.010202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6024042173 eV
energy without entropy= -90.6144898509 energy(sigma->0) = -90.60643276
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.236 3.000 0.005 4.241
3 1.237 2.970 0.005 4.212
4 1.242 2.937 0.006 4.184
5 0.672 0.951 0.304 1.926
6 0.676 0.984 0.330 1.990
7 0.673 0.947 0.293 1.913
8 0.669 0.928 0.292 1.889
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.155 0.001 0.000 0.156
12 0.155 0.001 0.000 0.155
13 0.148 0.001 0.000 0.149
14 0.154 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.152 0.001 0.000 0.153
--------------------------------------------------
tot 9.16 15.70 1.24 26.10
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.682
User time (sec): 161.842
System time (sec): 0.840
Elapsed time (sec): 162.799
Maximum memory used (kb): 895488.
Average memory used (kb): N/A
Minor page faults: 179085
Major page faults: 0
Voluntary context switches: 3881