./iterations/neb0_image05_iter262_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 08:44:02
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 0.470 0.261 0.490- 5 1.64 6 1.64
2 0.591 0.503 0.520- 6 1.65 8 1.66
3 0.257 0.366 0.623- 5 1.63 7 1.65
4 0.170 0.602 0.527- 18 0.97 7 1.65
5 0.324 0.232 0.558- 10 1.49 9 1.49 3 1.63 1 1.64
6 0.610 0.346 0.472- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.235 0.526 0.657- 13 1.47 14 1.49 4 1.65 3 1.65
8 0.576 0.656 0.458- 15 1.49 17 1.49 16 1.49 2 1.66
9 0.341 0.132 0.668- 5 1.49
10 0.238 0.181 0.448- 5 1.49
11 0.648 0.342 0.329- 6 1.49
12 0.716 0.287 0.558- 6 1.49
13 0.136 0.535 0.765- 7 1.47
14 0.365 0.586 0.699- 7 1.49
15 0.523 0.749 0.560- 8 1.49
16 0.480 0.652 0.343- 8 1.49
17 0.709 0.706 0.411- 8 1.49
18 0.220 0.611 0.444- 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)
0.470395970 0.261171540 0.489935410
0.591194400 0.502854450 0.519994400
0.257417960 0.366010310 0.622573720
0.170105790 0.601678110 0.526643650
0.324316940 0.232139970 0.558461910
0.609806080 0.346250470 0.472398620
0.235313070 0.525587810 0.657354990
0.576232060 0.655523330 0.457507860
0.340680190 0.132261800 0.668177030
0.238341120 0.180844950 0.447776650
0.647538900 0.341832290 0.328780070
0.715534680 0.286575280 0.558025280
0.135697890 0.535391780 0.765366510
0.365104500 0.586184460 0.699458490
0.523026610 0.749175100 0.560085850
0.480347810 0.651607480 0.343032330
0.708880740 0.705950920 0.411306150
0.220151330 0.611478050 0.444179260
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)
0.47039597 0.26117154 0.48993541
0.59119440 0.50285445 0.51999440
0.25741796 0.36601031 0.62257372
0.17010579 0.60167811 0.52664365
0.32431694 0.23213997 0.55846191
0.60980608 0.34625047 0.47239862
0.23531307 0.52558781 0.65735499
0.57623206 0.65552333 0.45750786
0.34068019 0.13226180 0.66817703
0.23834112 0.18084495 0.44777665
0.64753890 0.34183229 0.32878007
0.71553468 0.28657528 0.55802528
0.13569789 0.53539178 0.76536651
0.36510450 0.58618446 0.69945849
0.52302661 0.74917510 0.56008585
0.48034781 0.65160748 0.34303233
0.70888074 0.70595092 0.41130615
0.22015133 0.61147805 0.44417926
position of ions in cartesian coordinates (Angst):
4.70395970 2.61171540 4.89935410
5.91194400 5.02854450 5.19994400
2.57417960 3.66010310 6.22573720
1.70105790 6.01678110 5.26643650
3.24316940 2.32139970 5.58461910
6.09806080 3.46250470 4.72398620
2.35313070 5.25587810 6.57354990
5.76232060 6.55523330 4.57507860
3.40680190 1.32261800 6.68177030
2.38341120 1.80844950 4.47776650
6.47538900 3.41832290 3.28780070
7.15534680 2.86575280 5.58025280
1.35697890 5.35391780 7.65366510
3.65104500 5.86184460 6.99458490
5.23026610 7.49175100 5.60085850
4.80347810 6.51607480 3.43032330
7.08880740 7.05950920 4.11306150
2.20151330 6.11478050 4.44179260
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1340
Maximum index for augmentation-charges 4067 (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) : 0.3678534E+03 (-0.1430701E+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 = 900.07180462
-Hartree energ DENC = -2694.46269797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88096603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00325492
eigenvalues EBANDS = -270.36473856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.85340703 eV
energy without entropy = 367.85015211 energy(sigma->0) = 367.85232206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3640908E+03 (-0.3502262E+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 = 900.07180462
-Hartree energ DENC = -2694.46269797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88096603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146088
eigenvalues EBANDS = -634.45378186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.76256969 eV
energy without entropy = 3.76110880 energy(sigma->0) = 3.76208272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9926803E+02 (-0.9892404E+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 = 900.07180462
-Hartree energ DENC = -2694.46269797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88096603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01547289
eigenvalues EBANDS = -733.73582255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50545900 eV
energy without entropy = -95.52093188 energy(sigma->0) = -95.51061663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4695391E+01 (-0.4684857E+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 = 900.07180462
-Hartree energ DENC = -2694.46269797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88096603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01813588
eigenvalues EBANDS = -738.43387607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20084952 eV
energy without entropy = -100.21898541 energy(sigma->0) = -100.20689482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9116855E-01 (-0.9112620E-01)
number of electron 50.0000208 magnetization
augmentation part 2.6759625 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27350E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2694.46269797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88096603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01786575
eigenvalues EBANDS = -738.52477449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29201807 eV
energy without entropy = -100.30988382 energy(sigma->0) = -100.29797332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8656199E+01 (-0.3121866E+01)
number of electron 50.0000177 magnetization
augmentation part 2.1102567 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2797.41390970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65372990
PAW double counting = 3105.85566179 -3044.27611728
entropy T*S EENTRO = 0.01815830
eigenvalues EBANDS = -632.18029754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63581871 eV
energy without entropy = -91.65397701 energy(sigma->0) = -91.64187147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8291195E+00 (-0.1776240E+00)
number of electron 50.0000173 magnetization
augmentation part 2.0260181 magnetization
Broyden mixing:
rms(total) = 0.48288E+00 rms(broyden)= 0.48281E+00
rms(prec ) = 0.58907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.1346 1.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2823.34182689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73495938
PAW double counting = 4723.90189520 -4662.42842684
entropy T*S EENTRO = 0.01544975
eigenvalues EBANDS = -607.39570566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80669924 eV
energy without entropy = -90.82214899 energy(sigma->0) = -90.81184915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3787625E+00 (-0.5551932E-01)
number of electron 50.0000174 magnetization
augmentation part 2.0481787 magnetization
Broyden mixing:
rms(total) = 0.16623E+00 rms(broyden)= 0.16621E+00
rms(prec ) = 0.22744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1980 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2838.53453956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98402373
PAW double counting = 5447.44333120 -5385.97975986
entropy T*S EENTRO = 0.01404957
eigenvalues EBANDS = -593.06199761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42793670 eV
energy without entropy = -90.44198628 energy(sigma->0) = -90.43261989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8607661E-01 (-0.1282072E-01)
number of electron 50.0000174 magnetization
augmentation part 2.0512652 magnetization
Broyden mixing:
rms(total) = 0.43116E-01 rms(broyden)= 0.43093E-01
rms(prec ) = 0.86646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
2.3905 1.1045 1.1045 1.5071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2854.40529098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00006924
PAW double counting = 5752.55764089 -5691.15337797
entropy T*S EENTRO = 0.01361927
eigenvalues EBANDS = -578.06147636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34186009 eV
energy without entropy = -90.35547936 energy(sigma->0) = -90.34639985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7028025E-02 (-0.4565756E-02)
number of electron 50.0000173 magnetization
augmentation part 2.0409912 magnetization
Broyden mixing:
rms(total) = 0.32030E-01 rms(broyden)= 0.32015E-01
rms(prec ) = 0.56061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
2.2806 2.2806 0.9483 1.1488 1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2863.10145527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36675261
PAW double counting = 5789.86712161 -5728.47822137
entropy T*S EENTRO = 0.01359891
eigenvalues EBANDS = -569.70958438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33483207 eV
energy without entropy = -90.34843098 energy(sigma->0) = -90.33936504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3867629E-02 (-0.8747980E-03)
number of electron 50.0000174 magnetization
augmentation part 2.0452812 magnetization
Broyden mixing:
rms(total) = 0.12062E-01 rms(broyden)= 0.12059E-01
rms(prec ) = 0.32553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
2.6410 2.0195 0.9928 1.2562 1.2057 1.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2863.94327351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29090356
PAW double counting = 5728.26644250 -5666.83964466
entropy T*S EENTRO = 0.01384865
eigenvalues EBANDS = -568.83393205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33869970 eV
energy without entropy = -90.35254835 energy(sigma->0) = -90.34331591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2384058E-02 (-0.6081915E-03)
number of electron 50.0000174 magnetization
augmentation part 2.0477679 magnetization
Broyden mixing:
rms(total) = 0.13479E-01 rms(broyden)= 0.13473E-01
rms(prec ) = 0.24752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
2.7060 2.5721 0.9516 1.1438 1.1438 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2866.79668772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38637655
PAW double counting = 5736.90698896 -5675.47383639
entropy T*S EENTRO = 0.01396055
eigenvalues EBANDS = -566.08484152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34108376 eV
energy without entropy = -90.35504431 energy(sigma->0) = -90.34573727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2782055E-02 (-0.2336012E-03)
number of electron 50.0000173 magnetization
augmentation part 2.0452020 magnetization
Broyden mixing:
rms(total) = 0.82343E-02 rms(broyden)= 0.82314E-02
rms(prec ) = 0.15870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6755
3.4960 2.3904 2.2398 0.9568 1.0892 1.0892 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2868.01988981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39053934
PAW double counting = 5723.01048551 -5661.57613459
entropy T*S EENTRO = 0.01403655
eigenvalues EBANDS = -564.86985862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34386581 eV
energy without entropy = -90.35790236 energy(sigma->0) = -90.34854466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4010159E-02 (-0.1593499E-03)
number of electron 50.0000173 magnetization
augmentation part 2.0440555 magnetization
Broyden mixing:
rms(total) = 0.72108E-02 rms(broyden)= 0.72087E-02
rms(prec ) = 0.10489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7299
4.5027 2.4359 2.4359 1.1529 1.1529 1.0768 0.8986 0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2869.69481381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43078336
PAW double counting = 5733.87704597 -5672.44214063
entropy T*S EENTRO = 0.01414564
eigenvalues EBANDS = -563.23985232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34787597 eV
energy without entropy = -90.36202161 energy(sigma->0) = -90.35259118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2002250E-02 (-0.3241356E-04)
number of electron 50.0000173 magnetization
augmentation part 2.0441824 magnetization
Broyden mixing:
rms(total) = 0.40190E-02 rms(broyden)= 0.40184E-02
rms(prec ) = 0.62376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8145
5.2867 2.6595 2.3370 1.5672 1.0734 1.0734 0.9622 0.9622 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2869.99538422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43187483
PAW double counting = 5731.94368791 -5670.50929158
entropy T*S EENTRO = 0.01422400
eigenvalues EBANDS = -562.94194498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34987822 eV
energy without entropy = -90.36410222 energy(sigma->0) = -90.35461955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2194666E-02 (-0.1154605E-03)
number of electron 50.0000174 magnetization
augmentation part 2.0463831 magnetization
Broyden mixing:
rms(total) = 0.52076E-02 rms(broyden)= 0.52032E-02
rms(prec ) = 0.67742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8628
6.1414 2.8972 2.5258 1.7755 1.0135 1.0135 1.1216 1.1216 1.0036 1.0036
0.8733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2869.84872700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41096722
PAW double counting = 5726.06901724 -5664.63081008
entropy T*S EENTRO = 0.01437993
eigenvalues EBANDS = -563.07385600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35207289 eV
energy without entropy = -90.36645281 energy(sigma->0) = -90.35686620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3775235E-03 (-0.1481007E-04)
number of electron 50.0000173 magnetization
augmentation part 2.0458392 magnetization
Broyden mixing:
rms(total) = 0.36776E-02 rms(broyden)= 0.36774E-02
rms(prec ) = 0.45822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
6.2568 2.8692 2.3850 1.9948 0.9380 0.9380 1.1054 1.1054 0.9398 0.9398
0.9654 0.9654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2869.96929039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41554859
PAW double counting = 5729.10442469 -5667.66798765
entropy T*S EENTRO = 0.01437673
eigenvalues EBANDS = -562.95647820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35245041 eV
energy without entropy = -90.36682714 energy(sigma->0) = -90.35724265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1807833E-03 (-0.5630224E-05)
number of electron 50.0000173 magnetization
augmentation part 2.0456931 magnetization
Broyden mixing:
rms(total) = 0.22117E-02 rms(broyden)= 0.22114E-02
rms(prec ) = 0.28977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
7.0707 3.5197 2.4901 2.1262 1.6150 1.0770 1.0770 1.0677 1.0677 0.9335
0.9335 1.0620 1.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2869.92758398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41256940
PAW double counting = 5729.34244723 -5667.90545675
entropy T*S EENTRO = 0.01434637
eigenvalues EBANDS = -562.99590928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35263119 eV
energy without entropy = -90.36697757 energy(sigma->0) = -90.35741332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3551257E-03 (-0.1509013E-04)
number of electron 50.0000173 magnetization
augmentation part 2.0450080 magnetization
Broyden mixing:
rms(total) = 0.11211E-02 rms(broyden)= 0.11184E-02
rms(prec ) = 0.14366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9034
7.3059 3.8387 2.5196 2.3034 1.5043 1.0198 1.0198 1.0381 1.0381 1.1474
1.1474 0.9695 0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2869.97939082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41530083
PAW double counting = 5733.11211634 -5671.67595793
entropy T*S EENTRO = 0.01431877
eigenvalues EBANDS = -562.94632932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35298632 eV
energy without entropy = -90.36730509 energy(sigma->0) = -90.35775924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.4746642E-04 (-0.1740452E-05)
number of electron 50.0000173 magnetization
augmentation part 2.0450571 magnetization
Broyden mixing:
rms(total) = 0.84510E-03 rms(broyden)= 0.84499E-03
rms(prec ) = 0.10402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8900
7.4747 3.8494 2.5328 2.4323 1.7855 1.1352 1.1352 1.0479 1.0479 1.1303
1.1303 0.9129 0.9129 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2869.95359143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41375606
PAW double counting = 5732.09225943 -5670.65586022
entropy T*S EENTRO = 0.01434358
eigenvalues EBANDS = -562.97089703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35303379 eV
energy without entropy = -90.36737737 energy(sigma->0) = -90.35781498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.4161306E-04 (-0.1191539E-05)
number of electron 50.0000173 magnetization
augmentation part 2.0450452 magnetization
Broyden mixing:
rms(total) = 0.56625E-03 rms(broyden)= 0.56597E-03
rms(prec ) = 0.68467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9125
7.7804 4.0115 2.5369 2.5369 2.1166 1.1667 1.1667 1.0360 1.0360 1.2571
1.1560 1.1560 0.9489 0.9489 0.9105 0.8354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2869.95792659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41454383
PAW double counting = 5731.82991060 -5670.39367453
entropy T*S EENTRO = 0.01436498
eigenvalues EBANDS = -562.96724950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35307540 eV
energy without entropy = -90.36744038 energy(sigma->0) = -90.35786373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1706179E-04 (-0.3381558E-06)
number of electron 50.0000173 magnetization
augmentation part 2.0450380 magnetization
Broyden mixing:
rms(total) = 0.39661E-03 rms(broyden)= 0.39657E-03
rms(prec ) = 0.49559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9452
7.9884 4.5773 2.7761 2.4892 1.9410 1.9410 1.1605 1.1605 1.0842 1.0842
1.1305 1.1305 0.9862 0.9862 0.9051 0.9051 0.8218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2869.96101397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41494628
PAW double counting = 5731.43757489 -5670.00138492
entropy T*S EENTRO = 0.01436622
eigenvalues EBANDS = -562.96453677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35309246 eV
energy without entropy = -90.36745868 energy(sigma->0) = -90.35788120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4222488E-05 (-0.3835393E-06)
number of electron 50.0000173 magnetization
augmentation part 2.0450380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.07180462
-Hartree energ DENC = -2869.95140728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41433649
PAW double counting = 5730.94168446 -5669.50531017
entropy T*S EENTRO = 0.01436543
eigenvalues EBANDS = -562.97372144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35309668 eV
energy without entropy = -90.36746212 energy(sigma->0) = -90.35788516
--------------------------------------------------------------------------------------------------------
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 -79.7023 2 -79.7327 3 -79.6062 4 -79.5914 5 -93.0553
6 -93.1500 7 -92.9381 8 -92.8652 9 -39.5492 10 -39.5174
11 -39.7085 12 -39.6504 13 -39.6382 14 -39.5358 15 -39.8343
16 -39.8906 17 -39.7773 18 -43.9646
E-fermi : -5.6896 XC(G=0): -2.6402 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1906 2.00000
2 -24.0051 2.00000
3 -23.6477 2.00000
4 -23.3173 2.00000
5 -14.0988 2.00000
6 -13.4626 2.00000
7 -12.6013 2.00000
8 -11.6938 2.00000
9 -10.5669 2.00000
10 -9.6351 2.00000
11 -9.6094 2.00000
12 -9.2157 2.00000
13 -8.8649 2.00000
14 -8.7444 2.00000
15 -8.4561 2.00000
16 -8.0483 2.00000
17 -7.7910 2.00000
18 -7.7592 2.00000
19 -7.2521 2.00000
20 -6.9194 2.00000
21 -6.7981 2.00000
22 -6.5154 2.00000
23 -6.3017 2.00013
24 -6.1264 2.00844
25 -5.8541 1.99126
26 -0.0817 0.00000
27 0.0669 0.00000
28 0.3572 0.00000
29 0.6297 0.00000
30 0.6977 0.00000
31 1.3814 0.00000
32 1.3977 0.00000
33 1.5483 0.00000
34 1.6865 0.00000
35 1.7427 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1910 2.00000
2 -24.0057 2.00000
3 -23.6480 2.00000
4 -23.3178 2.00000
5 -14.0989 2.00000
6 -13.4631 2.00000
7 -12.6018 2.00000
8 -11.6939 2.00000
9 -10.5677 2.00000
10 -9.6341 2.00000
11 -9.6084 2.00000
12 -9.2150 2.00000
13 -8.8713 2.00000
14 -8.7448 2.00000
15 -8.4544 2.00000
16 -8.0546 2.00000
17 -7.7889 2.00000
18 -7.7545 2.00000
19 -7.2541 2.00000
20 -6.9233 2.00000
21 -6.7981 2.00000
22 -6.5169 2.00000
23 -6.3023 2.00013
24 -6.1267 2.00840
25 -5.8560 1.99568
26 0.0077 0.00000
27 0.2103 0.00000
28 0.3344 0.00000
29 0.5743 0.00000
30 0.8458 0.00000
31 0.9875 0.00000
32 1.2832 0.00000
33 1.5187 0.00000
34 1.6431 0.00000
35 1.7184 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1910 2.00000
2 -24.0055 2.00000
3 -23.6482 2.00000
4 -23.3178 2.00000
5 -14.0987 2.00000
6 -13.4630 2.00000
7 -12.6026 2.00000
8 -11.6939 2.00000
9 -10.5637 2.00000
10 -9.6350 2.00000
11 -9.6155 2.00000
12 -9.2146 2.00000
13 -8.8637 2.00000
14 -8.7440 2.00000
15 -8.4609 2.00000
16 -8.0535 2.00000
17 -7.7886 2.00000
18 -7.7599 2.00000
19 -7.2530 2.00000
20 -6.9155 2.00000
21 -6.7999 2.00000
22 -6.5152 2.00000
23 -6.3050 2.00012
24 -6.1255 2.00858
25 -5.8525 1.98739
26 -0.0663 0.00000
27 0.1542 0.00000
28 0.5532 0.00000
29 0.5729 0.00000
30 0.6525 0.00000
31 1.0240 0.00000
32 1.3856 0.00000
33 1.5278 0.00000
34 1.6191 0.00000
35 1.6904 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1911 2.00000
2 -24.0056 2.00000
3 -23.6481 2.00000
4 -23.3178 2.00000
5 -14.0990 2.00000
6 -13.4629 2.00000
7 -12.6018 2.00000
8 -11.6943 2.00000
9 -10.5671 2.00000
10 -9.6354 2.00000
11 -9.6097 2.00000
12 -9.2161 2.00000
13 -8.8654 2.00000
14 -8.7449 2.00000
15 -8.4567 2.00000
16 -8.0488 2.00000
17 -7.7917 2.00000
18 -7.7598 2.00000
19 -7.2528 2.00000
20 -6.9204 2.00000
21 -6.7988 2.00000
22 -6.5162 2.00000
23 -6.3024 2.00013
24 -6.1269 2.00836
25 -5.8550 1.99319
26 -0.0833 0.00000
27 0.0639 0.00000
28 0.5232 0.00000
29 0.6678 0.00000
30 0.7538 0.00000
31 0.9683 0.00000
32 1.4209 0.00000
33 1.4938 0.00000
34 1.6350 0.00000
35 1.6751 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1909 2.00000
2 -24.0056 2.00000
3 -23.6482 2.00000
4 -23.3177 2.00000
5 -14.0986 2.00000
6 -13.4632 2.00000
7 -12.6026 2.00000
8 -11.6936 2.00000
9 -10.5641 2.00000
10 -9.6333 2.00000
11 -9.6142 2.00000
12 -9.2135 2.00000
13 -8.8695 2.00000
14 -8.7439 2.00000
15 -8.4586 2.00000
16 -8.0593 2.00000
17 -7.7860 2.00000
18 -7.7545 2.00000
19 -7.2543 2.00000
20 -6.9184 2.00000
21 -6.7993 2.00000
22 -6.5157 2.00000
23 -6.3048 2.00012
24 -6.1249 2.00867
25 -5.8539 1.99064
26 0.0328 0.00000
27 0.2346 0.00000
28 0.5315 0.00000
29 0.6267 0.00000
30 0.7179 0.00000
31 1.0790 0.00000
32 1.2633 0.00000
33 1.2982 0.00000
34 1.4177 0.00000
35 1.5514 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1908 2.00000
2 -24.0055 2.00000
3 -23.6481 2.00000
4 -23.3179 2.00000
5 -14.0987 2.00000
6 -13.4630 2.00000
7 -12.6026 2.00000
8 -11.6940 2.00000
9 -10.5636 2.00000
10 -9.6349 2.00000
11 -9.6154 2.00000
12 -9.2145 2.00000
13 -8.8636 2.00000
14 -8.7440 2.00000
15 -8.4610 2.00000
16 -8.0534 2.00000
17 -7.7885 2.00000
18 -7.7598 2.00000
19 -7.2530 2.00000
20 -6.9155 2.00000
21 -6.7998 2.00000
22 -6.5154 2.00000
23 -6.3051 2.00012
24 -6.1253 2.00861
25 -5.8525 1.98745
26 -0.0708 0.00000
27 0.1349 0.00000
28 0.5968 0.00000
29 0.7223 0.00000
30 0.8283 0.00000
31 1.0044 0.00000
32 1.1054 0.00000
33 1.3949 0.00000
34 1.4410 0.00000
35 1.6281 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1909 2.00000
2 -24.0058 2.00000
3 -23.6480 2.00000
4 -23.3178 2.00000
5 -14.0989 2.00000
6 -13.4631 2.00000
7 -12.6017 2.00000
8 -11.6939 2.00000
9 -10.5676 2.00000
10 -9.6341 2.00000
11 -9.6084 2.00000
12 -9.2150 2.00000
13 -8.8712 2.00000
14 -8.7449 2.00000
15 -8.4546 2.00000
16 -8.0546 2.00000
17 -7.7886 2.00000
18 -7.7546 2.00000
19 -7.2539 2.00000
20 -6.9234 2.00000
21 -6.7981 2.00000
22 -6.5167 2.00000
23 -6.3024 2.00013
24 -6.1264 2.00844
25 -5.8561 1.99579
26 0.0057 0.00000
27 0.1593 0.00000
28 0.4994 0.00000
29 0.6095 0.00000
30 0.9392 0.00000
31 1.0261 0.00000
32 1.1276 0.00000
33 1.3221 0.00000
34 1.5650 0.00000
35 1.6242 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1905 2.00000
2 -24.0052 2.00000
3 -23.6478 2.00000
4 -23.3174 2.00000
5 -14.0985 2.00000
6 -13.4630 2.00000
7 -12.6024 2.00000
8 -11.6932 2.00000
9 -10.5637 2.00000
10 -9.6330 2.00000
11 -9.6140 2.00000
12 -9.2131 2.00000
13 -8.8692 2.00000
14 -8.7435 2.00000
15 -8.4585 2.00000
16 -8.0589 2.00000
17 -7.7853 2.00000
18 -7.7540 2.00000
19 -7.2537 2.00000
20 -6.9180 2.00000
21 -6.7984 2.00000
22 -6.5153 2.00000
23 -6.3043 2.00012
24 -6.1243 2.00878
25 -5.8533 1.98931
26 0.0379 0.00000
27 0.1789 0.00000
28 0.5934 0.00000
29 0.7343 0.00000
30 0.9044 0.00000
31 1.0876 0.00000
32 1.1936 0.00000
33 1.2233 0.00000
34 1.2984 0.00000
35 1.4996 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
13.683 -16.766 -0.027 -0.025 0.003 0.034 0.032 -0.003
-16.766 20.574 0.035 0.032 -0.003 -0.044 -0.041 0.004
-0.027 0.035 -10.254 0.010 -0.054 12.666 -0.014 0.072
-0.025 0.032 0.010 -10.237 0.044 -0.014 12.644 -0.059
0.003 -0.003 -0.054 0.044 -10.360 0.072 -0.059 12.809
0.034 -0.044 12.666 -0.014 0.072 -15.566 0.018 -0.096
0.032 -0.041 -0.014 12.644 -0.059 0.018 -15.537 0.079
-0.003 0.004 0.072 -0.059 12.809 -0.096 0.079 -15.757
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.095 0.086 -0.013 0.038 0.034 -0.005
0.578 0.140 0.089 0.082 -0.009 0.017 0.016 -0.002
0.095 0.089 2.269 -0.027 0.110 0.283 -0.015 0.074
0.086 0.082 -0.027 2.261 -0.081 -0.015 0.265 -0.059
-0.013 -0.009 0.110 -0.081 2.499 0.074 -0.059 0.432
0.038 0.017 0.283 -0.015 0.074 0.040 -0.005 0.021
0.034 0.016 -0.015 0.265 -0.059 -0.005 0.036 -0.016
-0.005 -0.002 0.074 -0.059 0.432 0.021 -0.016 0.083
------------------------ 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 697.11690 919.35153 -716.39857 -66.90968 -41.61003 -342.50511
Hartree 1370.88485 1375.20397 123.86427 -41.30473 -25.68791 -228.46361
E(xc) -204.20420 -203.61241 -204.34186 -0.05565 -0.04709 -0.33468
Local -2651.39512 -2856.04411 11.68323 105.71173 64.43876 554.37517
n-local 16.13776 15.63066 17.47231 0.14783 -0.03714 -0.01299
augment 7.61925 7.10267 7.11531 0.03667 0.14600 0.86026
Kinetic 753.72439 731.50191 750.08364 1.93530 2.45922 15.63841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5831224 -3.3327218 -2.9886102 -0.4385161 -0.3381975 -0.4425588
in kB -4.1386202 -5.3396113 -4.7882835 -0.7025805 -0.5418523 -0.7090577
external PRESSURE = -4.7555050 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
-----------------------------------------------------------------------------------------------
-.440E+02 0.155E+03 0.799E+02 0.451E+02 -.166E+03 -.903E+02 -.861E+00 0.114E+02 0.104E+02 -.481E-04 -.420E-03 -.469E-04
-.100E+03 -.687E+02 -.622E+02 0.998E+02 0.693E+02 0.837E+02 0.971E-01 -.528E+00 -.215E+02 0.211E-03 0.863E-04 -.819E-03
0.109E+03 0.701E+02 -.101E+03 -.119E+03 -.738E+02 0.107E+03 0.989E+01 0.384E+01 -.607E+01 0.194E-03 -.857E-03 0.177E-03
0.146E+03 -.135E+03 0.647E+02 -.181E+03 0.145E+03 -.561E+02 0.345E+02 -.106E+02 -.857E+01 -.604E-03 -.827E-04 0.466E-04
0.717E+02 0.161E+03 -.830E+01 -.733E+02 -.164E+03 0.829E+01 0.152E+01 0.273E+01 -.596E-01 0.144E-03 -.525E-04 0.138E-03
-.144E+03 0.719E+02 0.581E+02 0.147E+03 -.730E+02 -.595E+02 -.366E+01 0.107E+01 0.158E+01 0.325E-04 -.995E-03 -.322E-03
0.217E+02 -.769E+02 -.144E+03 -.213E+02 0.792E+02 0.146E+03 -.240E+00 -.260E+01 -.250E+01 -.215E-03 -.102E-03 -.413E-03
-.301E+02 -.142E+03 0.570E+02 0.298E+02 0.145E+03 -.585E+02 0.371E+00 -.328E+01 0.154E+01 -.595E-04 0.766E-03 -.377E-03
0.184E+01 0.396E+02 -.345E+02 -.149E+01 -.417E+02 0.368E+02 -.338E+00 0.210E+01 -.232E+01 0.392E-04 -.437E-05 0.536E-04
0.312E+02 0.289E+02 0.329E+02 -.330E+02 -.300E+02 -.351E+02 0.180E+01 0.108E+01 0.235E+01 0.771E-04 0.762E-05 0.274E-05
-.231E+02 0.998E+01 0.486E+02 0.239E+02 -.101E+02 -.517E+02 -.816E+00 0.118E+00 0.307E+01 -.408E-05 -.865E-04 -.887E-04
-.399E+02 0.243E+02 -.204E+02 0.421E+02 -.256E+02 0.223E+02 -.229E+01 0.127E+01 -.184E+01 -.660E-05 -.439E-04 0.213E-04
0.301E+02 -.956E+01 -.442E+02 -.325E+02 0.982E+01 0.467E+02 0.221E+01 -.212E+00 -.242E+01 -.353E-04 -.410E-04 0.168E-04
-.224E+02 -.272E+02 -.348E+02 0.251E+02 0.285E+02 0.357E+02 -.271E+01 -.127E+01 -.909E+00 0.462E-04 0.277E-04 0.437E-04
0.177E+01 -.360E+02 -.205E+02 -.291E+01 0.380E+02 0.228E+02 0.112E+01 -.201E+01 -.216E+01 -.112E-04 0.803E-04 -.129E-04
0.140E+02 -.168E+02 0.405E+02 -.160E+02 0.167E+02 -.429E+02 0.192E+01 0.613E-01 0.236E+01 0.263E-04 0.378E-04 -.352E-04
-.324E+02 -.244E+02 0.174E+02 0.351E+02 0.254E+02 -.184E+02 -.278E+01 -.106E+01 0.947E+00 -.762E-04 -.340E-06 -.273E-04
-.276E+02 -.255E+02 0.898E+02 0.317E+02 0.265E+02 -.969E+02 -.407E+01 -.963E+00 0.719E+01 -.235E-03 -.569E-04 0.380E-03
-----------------------------------------------------------------------------------------------
-.357E+02 -.113E+01 0.189E+02 -.604E-13 -.242E-12 0.284E-13 0.357E+02 0.114E+01 -.189E+02 -.525E-03 -.174E-02 -.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70396 2.61172 4.89935 0.286973 0.229550 -0.004251
5.91194 5.02854 5.19994 -0.060028 0.088689 -0.034195
2.57418 3.66010 6.22574 0.046105 0.196274 0.183796
1.70106 6.01678 5.26644 -0.139751 0.209857 -0.014603
3.24317 2.32140 5.58462 -0.066710 -0.242893 -0.069148
6.09806 3.46250 4.72399 -0.033681 -0.073401 0.123210
2.35313 5.25588 6.57355 0.124332 -0.294300 -0.188929
5.76232 6.55523 4.57508 0.121903 -0.022099 -0.008618
3.40680 1.32262 6.68177 0.003888 0.029747 -0.072507
2.38341 1.80845 4.47777 -0.032678 0.020656 0.121440
6.47539 3.41832 3.28780 -0.013185 0.001463 -0.087571
7.15535 2.86575 5.58025 -0.023726 -0.031949 0.030613
1.35698 5.35392 7.65367 -0.188055 0.041885 0.076669
3.65105 5.86184 6.99458 -0.020167 -0.062155 -0.077798
5.23027 7.49175 5.60086 -0.009333 -0.077606 0.089589
4.80348 6.51607 3.43032 -0.035594 0.022327 -0.080950
7.08881 7.05951 4.11306 -0.024763 -0.040865 -0.046868
2.20151 6.11478 4.44179 0.064469 0.004820 0.060121
-----------------------------------------------------------------------------------
total drift: -0.005548 0.004317 0.010428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3530966824 eV
energy without entropy= -90.3674621151 energy(sigma->0) = -90.35788516
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.004 4.218
2 1.236 2.965 0.005 4.206
3 1.232 2.984 0.004 4.221
4 1.243 2.952 0.010 4.205
5 0.670 0.957 0.316 1.942
6 0.671 0.956 0.306 1.933
7 0.674 0.962 0.302 1.938
8 0.688 0.978 0.200 1.866
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.895
User time (sec): 160.999
System time (sec): 0.896
Elapsed time (sec): 162.086
Maximum memory used (kb): 894712.
Average memory used (kb): N/A
Minor page faults: 152575
Major page faults: 0
Voluntary context switches: 4555