./iterations/neb0_image05_iter182_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 04:58:44
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 0.474 0.238 0.487- 6 1.64 5 1.65
2 0.546 0.496 0.490- 6 1.64 8 1.65
3 0.291 0.362 0.645- 5 1.63 7 1.64
4 0.210 0.590 0.520- 18 0.97 7 1.65
5 0.329 0.226 0.565- 10 1.49 9 1.50 3 1.63 1 1.65
6 0.598 0.343 0.465- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.252 0.521 0.664- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.557 0.652 0.438- 17 1.48 16 1.49 15 1.49 2 1.65
9 0.339 0.114 0.664- 5 1.50
10 0.225 0.201 0.460- 5 1.49
11 0.646 0.331 0.324- 6 1.49
12 0.705 0.314 0.564- 6 1.49
13 0.135 0.524 0.754- 7 1.48
14 0.369 0.594 0.722- 7 1.49
15 0.461 0.726 0.526- 8 1.49
16 0.517 0.667 0.295- 8 1.49
17 0.695 0.705 0.455- 8 1.48
18 0.263 0.667 0.495- 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)
0.473681190 0.238148700 0.487024420
0.545942850 0.496246510 0.489832250
0.290695410 0.362466760 0.645007020
0.209905470 0.590404690 0.520228380
0.328509850 0.225912010 0.564606840
0.598025650 0.342559880 0.464522170
0.252395370 0.521245440 0.664069110
0.557017200 0.652358810 0.438122450
0.339054070 0.114418610 0.663865320
0.224782800 0.200829530 0.460230760
0.645681750 0.330667520 0.323765730
0.705417110 0.313520640 0.563963260
0.134644230 0.524213810 0.753872610
0.368567080 0.594238140 0.721503150
0.460599100 0.725653480 0.525508600
0.517148310 0.667393550 0.295113470
0.694750820 0.704846250 0.454687880
0.263267760 0.667393620 0.495134710
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)
0.47368119 0.23814870 0.48702442
0.54594285 0.49624651 0.48983225
0.29069541 0.36246676 0.64500702
0.20990547 0.59040469 0.52022838
0.32850985 0.22591201 0.56460684
0.59802565 0.34255988 0.46452217
0.25239537 0.52124544 0.66406911
0.55701720 0.65235881 0.43812245
0.33905407 0.11441861 0.66386532
0.22478280 0.20082953 0.46023076
0.64568175 0.33066752 0.32376573
0.70541711 0.31352064 0.56396326
0.13464423 0.52421381 0.75387261
0.36856708 0.59423814 0.72150315
0.46059910 0.72565348 0.52550860
0.51714831 0.66739355 0.29511347
0.69475082 0.70484625 0.45468788
0.26326776 0.66739362 0.49513471
position of ions in cartesian coordinates (Angst):
4.73681190 2.38148700 4.87024420
5.45942850 4.96246510 4.89832250
2.90695410 3.62466760 6.45007020
2.09905470 5.90404690 5.20228380
3.28509850 2.25912010 5.64606840
5.98025650 3.42559880 4.64522170
2.52395370 5.21245440 6.64069110
5.57017200 6.52358810 4.38122450
3.39054070 1.14418610 6.63865320
2.24782800 2.00829530 4.60230760
6.45681750 3.30667520 3.23765730
7.05417110 3.13520640 5.63963260
1.34644230 5.24213810 7.53872610
3.68567080 5.94238140 7.21503150
4.60599100 7.25653480 5.25508600
5.17148310 6.67393550 2.95113470
6.94750820 7.04846250 4.54687880
2.63267760 6.67393620 4.95134710
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4063 (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) : 0.3698565E+03 (-0.1430189E+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 = 986.77919999
-Hartree energ DENC = -2780.33579537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07073147
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01872702
eigenvalues EBANDS = -269.36374949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.85647757 eV
energy without entropy = 369.87520459 energy(sigma->0) = 369.86271991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3664968E+03 (-0.3538467E+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 = 986.77919999
-Hartree energ DENC = -2780.33579537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07073147
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00900708
eigenvalues EBANDS = -635.88831810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35964306 eV
energy without entropy = 3.35063598 energy(sigma->0) = 3.35664070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9874238E+02 (-0.9841537E+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 = 986.77919999
-Hartree energ DENC = -2780.33579537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07073147
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01567410
eigenvalues EBANDS = -734.63736632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38273814 eV
energy without entropy = -95.39841224 energy(sigma->0) = -95.38796284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4641993E+01 (-0.4630913E+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 = 986.77919999
-Hartree energ DENC = -2780.33579537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07073147
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01941149
eigenvalues EBANDS = -739.28309690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.02473133 eV
energy without entropy = -100.04414282 energy(sigma->0) = -100.03120183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9420456E-01 (-0.9415385E-01)
number of electron 50.0000018 magnetization
augmentation part 2.6675129 magnetization
Broyden mixing:
rms(total) = 0.22208E+01 rms(broyden)= 0.22198E+01
rms(prec ) = 0.27280E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2780.33579537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07073147
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01915316
eigenvalues EBANDS = -739.37704313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11893589 eV
energy without entropy = -100.13808905 energy(sigma->0) = -100.12532028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8542987E+01 (-0.3071081E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1105251 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
1.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2882.72993390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.77555946
PAW double counting = 3106.25503943 -3044.65904617
entropy T*S EENTRO = 0.02313279
eigenvalues EBANDS = -633.65505167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57594886 eV
energy without entropy = -91.59908165 energy(sigma->0) = -91.58365979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7944524E+00 (-0.1874830E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0200922 magnetization
Broyden mixing:
rms(total) = 0.48318E+00 rms(broyden)= 0.48311E+00
rms(prec ) = 0.58933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1475 1.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2909.38512962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86549102
PAW double counting = 4743.65952437 -4682.18061960
entropy T*S EENTRO = 0.02287398
eigenvalues EBANDS = -608.17798782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78149647 eV
energy without entropy = -90.80437046 energy(sigma->0) = -90.78912113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3754983E+00 (-0.5348098E-01)
number of electron 50.0000009 magnetization
augmentation part 2.0444185 magnetization
Broyden mixing:
rms(total) = 0.16975E+00 rms(broyden)= 0.16973E+00
rms(prec ) = 0.23216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2041 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2924.14873426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05800740
PAW double counting = 5446.48231030 -5385.00354109
entropy T*S EENTRO = 0.02194836
eigenvalues EBANDS = -594.23034007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40599817 eV
energy without entropy = -90.42794653 energy(sigma->0) = -90.41331429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9023088E-01 (-0.1371711E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0473458 magnetization
Broyden mixing:
rms(total) = 0.42797E-01 rms(broyden)= 0.42774E-01
rms(prec ) = 0.87332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
2.3935 1.1081 1.1081 1.5106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2940.51114865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09013374
PAW double counting = 5761.74267239 -5700.32360546
entropy T*S EENTRO = 0.02266109
eigenvalues EBANDS = -578.75083159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31576729 eV
energy without entropy = -90.33842838 energy(sigma->0) = -90.32332099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7983500E-02 (-0.4752085E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0366828 magnetization
Broyden mixing:
rms(total) = 0.31929E-01 rms(broyden)= 0.31915E-01
rms(prec ) = 0.55047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
2.3296 2.3296 0.9429 1.1403 1.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2949.73769260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46604422
PAW double counting = 5799.29354230 -5737.88870659
entropy T*S EENTRO = 0.02345970
eigenvalues EBANDS = -569.87878199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30778379 eV
energy without entropy = -90.33124349 energy(sigma->0) = -90.31560369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3841415E-02 (-0.7636960E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0398833 magnetization
Broyden mixing:
rms(total) = 0.12678E-01 rms(broyden)= 0.12675E-01
rms(prec ) = 0.31713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
2.6700 1.9941 1.0071 1.2518 1.2279 1.2279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2950.78837082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39912372
PAW double counting = 5737.25795769 -5675.81476800
entropy T*S EENTRO = 0.02358221
eigenvalues EBANDS = -568.80350119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31162521 eV
energy without entropy = -90.33520742 energy(sigma->0) = -90.31948594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2584743E-02 (-0.5852868E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0432319 magnetization
Broyden mixing:
rms(total) = 0.12478E-01 rms(broyden)= 0.12470E-01
rms(prec ) = 0.23168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5385
2.7749 2.5343 0.9639 1.1341 1.1341 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2953.40815036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47965769
PAW double counting = 5740.96775911 -5679.51497833
entropy T*S EENTRO = 0.02351091
eigenvalues EBANDS = -566.27636016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31420995 eV
energy without entropy = -90.33772086 energy(sigma->0) = -90.32204692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2470963E-02 (-0.1500781E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0413980 magnetization
Broyden mixing:
rms(total) = 0.72477E-02 rms(broyden)= 0.72460E-02
rms(prec ) = 0.14676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7023
3.5962 2.4318 2.2794 0.9460 1.0940 1.0940 1.0886 1.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2954.52144413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47885419
PAW double counting = 5726.10125934 -5664.64708121
entropy T*S EENTRO = 0.02356901
eigenvalues EBANDS = -565.16618930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31668091 eV
energy without entropy = -90.34024992 energy(sigma->0) = -90.32453725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3529201E-02 (-0.1241025E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0402958 magnetization
Broyden mixing:
rms(total) = 0.50241E-02 rms(broyden)= 0.50218E-02
rms(prec ) = 0.83558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7543
4.5669 2.4607 2.4607 1.1417 1.1417 1.1193 0.9055 0.9960 0.9960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2956.05501798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51301631
PAW double counting = 5736.24196870 -5674.78742994
entropy T*S EENTRO = 0.02356862
eigenvalues EBANDS = -563.67066701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32021011 eV
energy without entropy = -90.34377874 energy(sigma->0) = -90.32806632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2455714E-02 (-0.3352620E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0396229 magnetization
Broyden mixing:
rms(total) = 0.38701E-02 rms(broyden)= 0.38692E-02
rms(prec ) = 0.59182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
5.6685 2.7290 2.3079 1.6961 1.0861 1.0861 1.0972 1.0972 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2956.46966881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51905964
PAW double counting = 5737.41174871 -5675.95961808
entropy T*S EENTRO = 0.02351737
eigenvalues EBANDS = -563.26205584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32266583 eV
energy without entropy = -90.34618319 energy(sigma->0) = -90.33050495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1625095E-02 (-0.5088457E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0410954 magnetization
Broyden mixing:
rms(total) = 0.27106E-02 rms(broyden)= 0.27074E-02
rms(prec ) = 0.38810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8980
6.3017 3.0693 2.4836 1.9246 1.0187 1.0187 1.1313 1.1313 0.9815 0.9815
0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2956.38347693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50342016
PAW double counting = 5732.24252651 -5670.78669175
entropy T*S EENTRO = 0.02345904
eigenvalues EBANDS = -563.33787914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32429092 eV
energy without entropy = -90.34774996 energy(sigma->0) = -90.33211060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7257153E-03 (-0.9573848E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0414059 magnetization
Broyden mixing:
rms(total) = 0.25946E-02 rms(broyden)= 0.25943E-02
rms(prec ) = 0.32862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8825
6.6031 3.2348 2.5010 2.0834 1.0475 1.0475 1.1398 1.1398 1.2119 0.9092
0.8361 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2956.39974905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50122220
PAW double counting = 5733.49967847 -5672.04346327
entropy T*S EENTRO = 0.02348004
eigenvalues EBANDS = -563.32053621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32501664 eV
energy without entropy = -90.34849667 energy(sigma->0) = -90.33284332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2382557E-03 (-0.9088586E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0410332 magnetization
Broyden mixing:
rms(total) = 0.12488E-02 rms(broyden)= 0.12474E-02
rms(prec ) = 0.16281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
6.8443 3.6183 2.5963 2.0726 1.5514 1.0958 1.0958 0.9315 0.9315 1.0208
1.0208 0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2956.40843453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50187864
PAW double counting = 5735.21603392 -5673.76025502
entropy T*S EENTRO = 0.02349227
eigenvalues EBANDS = -563.31232137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32525489 eV
energy without entropy = -90.34874716 energy(sigma->0) = -90.33308565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1419767E-03 (-0.2558784E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0407493 magnetization
Broyden mixing:
rms(total) = 0.46447E-03 rms(broyden)= 0.46355E-03
rms(prec ) = 0.67192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9373
7.3930 3.9495 2.6500 2.4399 1.7135 0.9670 0.9670 1.0841 1.0841 0.9207
0.9464 0.9464 1.0303 1.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2956.43383329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50363473
PAW double counting = 5736.29327542 -5674.83801414
entropy T*S EENTRO = 0.02347597
eigenvalues EBANDS = -563.28828673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32539687 eV
energy without entropy = -90.34887283 energy(sigma->0) = -90.33322219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.8387265E-04 (-0.9977753E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0406876 magnetization
Broyden mixing:
rms(total) = 0.41274E-03 rms(broyden)= 0.41266E-03
rms(prec ) = 0.52984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9660
7.6852 4.3608 2.6711 2.5200 1.8501 1.2459 1.1261 1.1261 0.9449 0.9404
0.9404 1.0748 1.0748 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2956.41350256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50274045
PAW double counting = 5736.11848359 -5674.66307738
entropy T*S EENTRO = 0.02347746
eigenvalues EBANDS = -563.30795349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32548074 eV
energy without entropy = -90.34895820 energy(sigma->0) = -90.33330656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3146934E-04 (-0.4582690E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0406815 magnetization
Broyden mixing:
rms(total) = 0.23414E-03 rms(broyden)= 0.23405E-03
rms(prec ) = 0.29208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0095
7.8644 4.6994 2.8010 2.8010 2.1812 1.7568 0.9752 0.9752 1.0704 1.0704
1.0978 1.0978 0.9694 0.9694 0.9110 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2956.40417156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50246677
PAW double counting = 5735.75138044 -5674.29604548
entropy T*S EENTRO = 0.02347507
eigenvalues EBANDS = -563.31696864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32551221 eV
energy without entropy = -90.34898728 energy(sigma->0) = -90.33333723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1187494E-04 (-0.2674655E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0407301 magnetization
Broyden mixing:
rms(total) = 0.10853E-03 rms(broyden)= 0.10841E-03
rms(prec ) = 0.14150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9709
7.8826 4.8224 2.8777 2.6044 2.2435 1.7962 0.9709 0.9709 1.0933 1.0933
1.1598 1.1598 1.0482 1.0482 0.9309 0.9309 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2956.39982040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50222295
PAW double counting = 5735.20023727 -5673.74490874
entropy T*S EENTRO = 0.02347466
eigenvalues EBANDS = -563.32108101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32552409 eV
energy without entropy = -90.34899875 energy(sigma->0) = -90.33334897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1138295E-05 (-0.5714586E-07)
number of electron 50.0000010 magnetization
augmentation part 2.0407301 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.77919999
-Hartree energ DENC = -2956.40351317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50238986
PAW double counting = 5735.20569602 -5673.75037155
entropy T*S EENTRO = 0.02347613
eigenvalues EBANDS = -563.31755370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32552522 eV
energy without entropy = -90.34900135 energy(sigma->0) = -90.33335060
--------------------------------------------------------------------------------------------------------
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 -79.6777 2 -79.7694 3 -79.5915 4 -79.5264 5 -93.1116
6 -93.1452 7 -92.8592 8 -92.9425 9 -39.6624 10 -39.6250
11 -39.6849 12 -39.6474 13 -39.3830 14 -39.5194 15 -40.0265
16 -39.8862 17 -39.9446 18 -43.8693
E-fermi : -5.7276 XC(G=0): -2.6266 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2146 2.00000
2 -24.0073 2.00000
3 -23.6736 2.00000
4 -23.3316 2.00000
5 -14.0419 2.00000
6 -13.4536 2.00000
7 -12.5121 2.00000
8 -11.4875 2.00000
9 -10.6080 2.00000
10 -9.8006 2.00000
11 -9.6881 2.00000
12 -9.2634 2.00000
13 -8.8466 2.00000
14 -8.7996 2.00000
15 -8.4835 2.00000
16 -7.9647 2.00000
17 -7.9382 2.00000
18 -7.7423 2.00000
19 -7.1879 2.00000
20 -6.9697 2.00000
21 -6.7149 2.00000
22 -6.6427 2.00000
23 -6.3641 2.00007
24 -6.0324 2.05315
25 -5.8755 1.94563
26 -0.1025 0.00000
27 0.0654 0.00000
28 0.4173 0.00000
29 0.6452 0.00000
30 0.8337 0.00000
31 1.3261 0.00000
32 1.3847 0.00000
33 1.4977 0.00000
34 1.5569 0.00000
35 1.7740 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2151 2.00000
2 -24.0077 2.00000
3 -23.6741 2.00000
4 -23.3321 2.00000
5 -14.0422 2.00000
6 -13.4539 2.00000
7 -12.5127 2.00000
8 -11.4876 2.00000
9 -10.6085 2.00000
10 -9.8006 2.00000
11 -9.6873 2.00000
12 -9.2648 2.00000
13 -8.8467 2.00000
14 -8.8021 2.00000
15 -8.4836 2.00000
16 -7.9643 2.00000
17 -7.9390 2.00000
18 -7.7414 2.00000
19 -7.1894 2.00000
20 -6.9712 2.00000
21 -6.7141 2.00000
22 -6.6472 2.00000
23 -6.3649 2.00006
24 -6.0314 2.05360
25 -5.8794 1.95756
26 -0.0412 0.00000
27 0.2906 0.00000
28 0.4062 0.00000
29 0.6037 0.00000
30 0.8881 0.00000
31 0.9525 0.00000
32 1.2676 0.00000
33 1.4467 0.00000
34 1.5203 0.00000
35 1.6677 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2151 2.00000
2 -24.0078 2.00000
3 -23.6740 2.00000
4 -23.3321 2.00000
5 -14.0415 2.00000
6 -13.4541 2.00000
7 -12.5143 2.00000
8 -11.4884 2.00000
9 -10.6038 2.00000
10 -9.7986 2.00000
11 -9.6964 2.00000
12 -9.2632 2.00000
13 -8.8455 2.00000
14 -8.7978 2.00000
15 -8.4864 2.00000
16 -7.9691 2.00000
17 -7.9377 2.00000
18 -7.7439 2.00000
19 -7.1880 2.00000
20 -6.9671 2.00000
21 -6.7184 2.00000
22 -6.6387 2.00000
23 -6.3680 2.00006
24 -6.0325 2.05309
25 -5.8726 1.93634
26 -0.0516 0.00000
27 0.1216 0.00000
28 0.5602 0.00000
29 0.5938 0.00000
30 0.7068 0.00000
31 1.0415 0.00000
32 1.3536 0.00000
33 1.3976 0.00000
34 1.5525 0.00000
35 1.7528 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2151 2.00000
2 -24.0078 2.00000
3 -23.6742 2.00000
4 -23.3320 2.00000
5 -14.0422 2.00000
6 -13.4538 2.00000
7 -12.5125 2.00000
8 -11.4881 2.00000
9 -10.6083 2.00000
10 -9.8013 2.00000
11 -9.6884 2.00000
12 -9.2638 2.00000
13 -8.8469 2.00000
14 -8.8000 2.00000
15 -8.4844 2.00000
16 -7.9651 2.00000
17 -7.9387 2.00000
18 -7.7429 2.00000
19 -7.1879 2.00000
20 -6.9708 2.00000
21 -6.7157 2.00000
22 -6.6432 2.00000
23 -6.3653 2.00006
24 -6.0328 2.05298
25 -5.8763 1.94825
26 -0.0991 0.00000
27 0.1207 0.00000
28 0.5684 0.00000
29 0.6411 0.00000
30 0.7480 0.00000
31 1.0975 0.00000
32 1.2900 0.00000
33 1.4911 0.00000
34 1.6561 0.00000
35 1.6743 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2150 2.00000
2 -24.0078 2.00000
3 -23.6742 2.00000
4 -23.3320 2.00000
5 -14.0414 2.00000
6 -13.4541 2.00000
7 -12.5145 2.00000
8 -11.4877 2.00000
9 -10.6038 2.00000
10 -9.7981 2.00000
11 -9.6952 2.00000
12 -9.2643 2.00000
13 -8.8453 2.00000
14 -8.7998 2.00000
15 -8.4860 2.00000
16 -7.9688 2.00000
17 -7.9370 2.00000
18 -7.7423 2.00000
19 -7.1889 2.00000
20 -6.9679 2.00000
21 -6.7169 2.00000
22 -6.6421 2.00000
23 -6.3683 2.00006
24 -6.0308 2.05388
25 -5.8753 1.94510
26 0.0246 0.00000
27 0.3205 0.00000
28 0.4540 0.00000
29 0.6814 0.00000
30 0.7475 0.00000
31 0.9472 0.00000
32 1.2654 0.00000
33 1.2868 0.00000
34 1.4443 0.00000
35 1.5346 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2151 2.00000
2 -24.0078 2.00000
3 -23.6741 2.00000
4 -23.3320 2.00000
5 -14.0414 2.00000
6 -13.4540 2.00000
7 -12.5143 2.00000
8 -11.4881 2.00000
9 -10.6037 2.00000
10 -9.7988 2.00000
11 -9.6963 2.00000
12 -9.2632 2.00000
13 -8.8456 2.00000
14 -8.7977 2.00000
15 -8.4868 2.00000
16 -7.9689 2.00000
17 -7.9375 2.00000
18 -7.7438 2.00000
19 -7.1872 2.00000
20 -6.9674 2.00000
21 -6.7185 2.00000
22 -6.6386 2.00000
23 -6.3684 2.00006
24 -6.0322 2.05324
25 -5.8724 1.93593
26 -0.0440 0.00000
27 0.1366 0.00000
28 0.5712 0.00000
29 0.7094 0.00000
30 0.8395 0.00000
31 1.0361 0.00000
32 1.1721 0.00000
33 1.3003 0.00000
34 1.4598 0.00000
35 1.5616 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2151 2.00000
2 -24.0077 2.00000
3 -23.6742 2.00000
4 -23.3320 2.00000
5 -14.0422 2.00000
6 -13.4539 2.00000
7 -12.5128 2.00000
8 -11.4876 2.00000
9 -10.6082 2.00000
10 -9.8008 2.00000
11 -9.6874 2.00000
12 -9.2650 2.00000
13 -8.8467 2.00000
14 -8.8020 2.00000
15 -8.4839 2.00000
16 -7.9641 2.00000
17 -7.9389 2.00000
18 -7.7412 2.00000
19 -7.1885 2.00000
20 -6.9717 2.00000
21 -6.7140 2.00000
22 -6.6470 2.00000
23 -6.3654 2.00006
24 -6.0307 2.05394
25 -5.8795 1.95778
26 -0.0385 0.00000
27 0.3064 0.00000
28 0.5012 0.00000
29 0.7026 0.00000
30 0.8672 0.00000
31 0.9804 0.00000
32 1.1256 0.00000
33 1.3320 0.00000
34 1.5117 0.00000
35 1.5960 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2147 2.00000
2 -24.0075 2.00000
3 -23.6737 2.00000
4 -23.3316 2.00000
5 -14.0413 2.00000
6 -13.4539 2.00000
7 -12.5142 2.00000
8 -11.4873 2.00000
9 -10.6034 2.00000
10 -9.7981 2.00000
11 -9.6949 2.00000
12 -9.2640 2.00000
13 -8.8449 2.00000
14 -8.7996 2.00000
15 -8.4857 2.00000
16 -7.9683 2.00000
17 -7.9364 2.00000
18 -7.7417 2.00000
19 -7.1876 2.00000
20 -6.9676 2.00000
21 -6.7163 2.00000
22 -6.6415 2.00000
23 -6.3683 2.00006
24 -6.0295 2.05446
25 -5.8751 1.94459
26 0.0361 0.00000
27 0.3018 0.00000
28 0.4772 0.00000
29 0.7293 0.00000
30 0.9728 0.00000
31 1.0188 0.00000
32 1.1391 0.00000
33 1.2100 0.00000
34 1.3362 0.00000
35 1.6050 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
13.677 -16.758 -0.044 -0.025 0.007 0.055 0.032 -0.009
-16.758 20.563 0.056 0.032 -0.009 -0.070 -0.041 0.012
-0.044 0.056 -10.260 0.010 -0.050 12.675 -0.014 0.067
-0.025 0.032 0.010 -10.239 0.048 -0.014 12.646 -0.064
0.007 -0.009 -0.050 0.048 -10.343 0.067 -0.064 12.786
0.055 -0.070 12.675 -0.014 0.067 -15.577 0.018 -0.090
0.032 -0.041 -0.014 12.646 -0.064 0.018 -15.539 0.086
-0.009 0.012 0.067 -0.064 12.786 -0.090 0.086 -15.727
total augmentation occupancy for first ion, spin component: 1
3.006 0.571 0.155 0.087 -0.026 0.062 0.035 -0.011
0.571 0.140 0.143 0.082 -0.024 0.028 0.016 -0.005
0.155 0.143 2.290 -0.023 0.102 0.296 -0.014 0.069
0.087 0.082 -0.023 2.265 -0.092 -0.014 0.271 -0.066
-0.026 -0.024 0.102 -0.092 2.456 0.069 -0.066 0.411
0.062 0.028 0.296 -0.014 0.069 0.043 -0.005 0.020
0.035 0.016 -0.014 0.271 -0.066 -0.005 0.037 -0.018
-0.011 -0.005 0.069 -0.066 0.411 0.020 -0.018 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 477.88113 1121.21001 -612.31402 -34.65939 -108.60222 -453.32787
Hartree 1187.21437 1506.53238 262.66087 -44.42233 -64.92943 -319.73249
E(xc) -204.30288 -203.42036 -204.61202 0.11636 -0.10726 -0.30513
Local -2251.57536 -3170.99797 -246.61687 87.05279 166.86331 761.74285
n-local 16.77432 16.03447 17.11825 0.66148 -1.33938 -0.05154
augment 7.63862 5.99011 8.02825 -0.62358 0.53291 0.44785
Kinetic 756.32449 714.74772 765.30871 -7.97236 7.74334 10.91352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5122566 -2.3705828 -2.8937645 0.1529694 0.1612684 -0.3128143
in kB -4.0250806 -3.7980940 -4.6363239 0.2450841 0.2583805 -0.5011840
external PRESSURE = -4.1531661 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
-----------------------------------------------------------------------------------------------
-.557E+02 0.188E+03 0.820E+02 0.587E+02 -.206E+03 -.924E+02 -.300E+01 0.179E+02 0.104E+02 -.541E-04 -.244E-03 0.105E-03
-.820E+02 -.706E+02 -.574E+01 0.697E+02 0.699E+02 0.212E+02 0.124E+02 0.755E+00 -.156E+02 0.290E-03 0.172E-03 -.142E-03
0.841E+02 0.675E+02 -.150E+03 -.848E+02 -.708E+02 0.163E+03 0.586E+00 0.334E+01 -.126E+02 -.116E-03 -.185E-03 0.318E-03
0.165E+03 -.947E+02 0.104E+03 -.195E+03 0.772E+02 -.122E+03 0.302E+02 0.176E+02 0.173E+02 0.623E-04 -.540E-04 0.390E-03
0.907E+02 0.159E+03 -.787E+01 -.929E+02 -.161E+03 0.769E+01 0.228E+01 0.203E+01 0.751E-01 -.344E-03 -.821E-04 0.341E-03
-.166E+03 0.608E+02 0.549E+02 0.169E+03 -.612E+02 -.558E+02 -.310E+01 0.356E+00 0.891E+00 0.327E-03 0.104E-03 -.587E-05
0.523E+02 -.773E+02 -.149E+03 -.529E+02 0.806E+02 0.151E+03 0.460E+00 -.348E+01 -.245E+01 0.159E-04 -.110E-03 0.241E-03
-.537E+02 -.146E+03 0.621E+02 0.540E+02 0.149E+03 -.630E+02 -.447E+00 -.283E+01 0.102E+01 -.199E-05 0.154E-03 -.994E-05
0.477E+01 0.412E+02 -.316E+02 -.458E+01 -.434E+02 0.336E+02 -.229E+00 0.232E+01 -.209E+01 -.221E-04 -.223E-04 0.351E-04
0.382E+02 0.235E+02 0.313E+02 -.404E+02 -.241E+02 -.334E+02 0.218E+01 0.494E+00 0.221E+01 0.189E-04 -.119E-04 0.432E-04
-.272E+02 0.111E+02 0.468E+02 0.282E+02 -.115E+02 -.498E+02 -.100E+01 0.253E+00 0.298E+01 0.216E-04 -.385E-05 -.244E-04
-.436E+02 0.152E+02 -.247E+02 0.458E+02 -.159E+02 0.268E+02 -.227E+01 0.603E+00 -.211E+01 0.188E-04 0.209E-04 0.111E-04
0.378E+02 -.828E+01 -.389E+02 -.405E+02 0.835E+01 0.409E+02 0.256E+01 -.660E-01 -.194E+01 0.178E-04 -.632E-05 0.296E-04
-.212E+02 -.295E+02 -.402E+02 0.237E+02 0.310E+02 0.415E+02 -.247E+01 -.153E+01 -.122E+01 -.243E-04 0.165E-04 0.425E-04
0.503E+01 -.388E+02 -.138E+02 -.685E+01 0.405E+02 0.156E+02 0.189E+01 -.148E+01 -.186E+01 0.216E-05 0.501E-04 0.128E-04
0.176E+01 -.178E+02 0.444E+02 -.261E+01 0.181E+02 -.474E+02 0.821E+00 -.325E+00 0.298E+01 -.235E-05 0.336E-04 -.182E-04
-.372E+02 -.252E+02 0.173E+01 0.402E+02 0.264E+02 -.131E+01 -.295E+01 -.112E+01 -.345E+00 -.400E-04 -.353E-05 -.497E-05
-.268E+02 -.866E+02 0.338E+02 0.313E+02 0.933E+02 -.363E+02 -.442E+01 -.663E+01 0.233E+01 0.557E-04 0.592E-04 0.234E-04
-----------------------------------------------------------------------------------------------
-.335E+02 -.281E+02 -.331E-01 0.604E-13 -.853E-13 -.853E-13 0.334E+02 0.281E+02 0.296E-01 0.225E-03 -.112E-03 0.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73681 2.38149 4.87024 -0.067696 0.015095 0.070678
5.45943 4.96247 4.89832 0.099670 0.095376 -0.109945
2.90695 3.62467 6.45007 -0.041440 0.084316 0.094359
2.09905 5.90405 5.20228 -0.097942 0.016632 -0.064211
3.28510 2.25912 5.64607 0.040367 -0.042050 -0.097233
5.98026 3.42560 4.64522 0.112295 -0.051110 -0.026347
2.52395 5.21245 6.64069 -0.045052 -0.203969 0.173839
5.57017 6.52359 4.38122 -0.167363 -0.094803 0.066824
3.39054 1.14419 6.63865 -0.037579 0.096136 -0.111705
2.24783 2.00830 4.60231 0.033914 -0.078335 0.067439
6.45682 3.30668 3.23766 0.013126 -0.079667 0.037452
7.05417 3.13521 5.63963 -0.028763 -0.032647 -0.074241
1.34644 5.24214 7.53873 -0.058757 -0.000778 0.054449
3.68567 5.94238 7.21503 0.029683 -0.019771 0.062292
4.60599 7.25653 5.25509 0.069322 0.220126 -0.089053
5.17148 6.67394 2.95113 -0.026725 -0.053677 -0.010090
6.94751 7.04846 4.54688 0.107072 0.073700 0.074625
2.63268 6.67394 4.95135 0.065867 0.055425 -0.119130
-----------------------------------------------------------------------------------
total drift: -0.006825 0.002193 -0.002115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3255252246 eV
energy without entropy= -90.3490013498 energy(sigma->0) = -90.33335060
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.213
2 1.235 2.973 0.005 4.214
3 1.232 2.986 0.004 4.222
4 1.246 2.946 0.011 4.203
5 0.670 0.953 0.309 1.932
6 0.672 0.959 0.308 1.939
7 0.674 0.964 0.302 1.940
8 0.688 0.981 0.205 1.874
9 0.151 0.001 0.000 0.152
10 0.151 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 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.18 15.74 1.15 26.07
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): 162.118
User time (sec): 161.254
System time (sec): 0.864
Elapsed time (sec): 162.311
Maximum memory used (kb): 888976.
Average memory used (kb): N/A
Minor page faults: 184566
Major page faults: 0
Voluntary context switches: 2729