./iterations/neb0_image08_iter12_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 2024.09.29 21:01:11
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 0.220 0.491- 5 1.63 6 1.65
2 0.561 0.455 0.394- 6 1.64 8 1.69
3 0.328 0.359 0.675- 7 1.63 5 1.68
4 0.364 0.597 0.543- 8 1.67 7 1.69
5 0.335 0.220 0.582- 9 1.48 10 1.49 1 1.63 3 1.68
6 0.604 0.304 0.442- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.293 0.518 0.675- 14 1.54 13 1.54 3 1.63 4 1.69
8 0.499 0.603 0.446- 17 1.50 16 1.56 4 1.67 2 1.69
9 0.339 0.108 0.677- 5 1.48
10 0.217 0.216 0.491- 5 1.49
11 0.662 0.230 0.326- 6 1.49
12 0.701 0.314 0.555- 6 1.49
13 0.139 0.525 0.678- 7 1.54
14 0.345 0.565 0.811- 7 1.54
15 0.329 0.851 0.416- 18 0.72
16 0.509 0.680 0.311- 8 1.56
17 0.602 0.670 0.531- 8 1.50
18 0.315 0.836 0.486- 15 0.72
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)
0.470191820 0.219785610 0.491433650
0.560515030 0.454500460 0.393866510
0.328304090 0.359367750 0.675164710
0.363901490 0.596931150 0.543428980
0.334751690 0.220343450 0.581526410
0.603950110 0.303687320 0.441958100
0.292827010 0.518493200 0.674851540
0.498933790 0.603032760 0.446021990
0.338641650 0.108065280 0.677385750
0.216892820 0.216398230 0.490831380
0.661628170 0.230192330 0.326318860
0.700754100 0.313756280 0.555422920
0.138721950 0.524897510 0.678201520
0.344946040 0.565453810 0.811451530
0.328607720 0.850603490 0.415723050
0.508972760 0.680189020 0.311172840
0.602498650 0.670395310 0.530783520
0.315047250 0.836425020 0.485514740
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)
0.47019182 0.21978561 0.49143365
0.56051503 0.45450046 0.39386651
0.32830409 0.35936775 0.67516471
0.36390149 0.59693115 0.54342898
0.33475169 0.22034345 0.58152641
0.60395011 0.30368732 0.44195810
0.29282701 0.51849320 0.67485154
0.49893379 0.60303276 0.44602199
0.33864165 0.10806528 0.67738575
0.21689282 0.21639823 0.49083138
0.66162817 0.23019233 0.32631886
0.70075410 0.31375628 0.55542292
0.13872195 0.52489751 0.67820152
0.34494604 0.56545381 0.81145153
0.32860772 0.85060349 0.41572305
0.50897276 0.68018902 0.31117284
0.60249865 0.67039531 0.53078352
0.31504725 0.83642502 0.48551474
position of ions in cartesian coordinates (Angst):
4.70191820 2.19785610 4.91433650
5.60515030 4.54500460 3.93866510
3.28304090 3.59367750 6.75164710
3.63901490 5.96931150 5.43428980
3.34751690 2.20343450 5.81526410
6.03950110 3.03687320 4.41958100
2.92827010 5.18493200 6.74851540
4.98933790 6.03032760 4.46021990
3.38641650 1.08065280 6.77385750
2.16892820 2.16398230 4.90831380
6.61628170 2.30192330 3.26318860
7.00754100 3.13756280 5.55422920
1.38721950 5.24897510 6.78201520
3.44946040 5.65453810 8.11451530
3.28607720 8.50603490 4.15723050
5.08972760 6.80189020 3.11172840
6.02498650 6.70395310 5.30783520
3.15047250 8.36425020 4.85514740
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4061 (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) : 0.3697626E+03 (-0.1425489E+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 = 1034.72686242
-Hartree energ DENC = -2832.90289581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75934029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01248074
eigenvalues EBANDS = -264.55800542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.76260021 eV
energy without entropy = 369.75011947 energy(sigma->0) = 369.75843996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.3674630E+03 (-0.3551748E+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 = 1034.72686242
-Hartree energ DENC = -2832.90289581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75934029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00446101
eigenvalues EBANDS = -632.01298125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.29960465 eV
energy without entropy = 2.29514364 energy(sigma->0) = 2.29811764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9852081E+02 (-0.9818329E+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 = 1034.72686242
-Hartree energ DENC = -2832.90289581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75934029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01310213
eigenvalues EBANDS = -730.54243475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.22120772 eV
energy without entropy = -96.23430986 energy(sigma->0) = -96.22557510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4286639E+01 (-0.4274839E+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 = 1034.72686242
-Hartree energ DENC = -2832.90289581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75934029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443801
eigenvalues EBANDS = -734.83041008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50784718 eV
energy without entropy = -100.52228519 energy(sigma->0) = -100.51265985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8652313E-01 (-0.8647136E-01)
number of electron 50.0000047 magnetization
augmentation part 2.6921352 magnetization
Broyden mixing:
rms(total) = 0.22182E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.27272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -2832.90289581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75934029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01431974
eigenvalues EBANDS = -734.91681494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59437031 eV
energy without entropy = -100.60869005 energy(sigma->0) = -100.59914356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8564419E+01 (-0.3080959E+01)
number of electron 50.0000039 magnetization
augmentation part 2.1133978 magnetization
Broyden mixing:
rms(total) = 0.11585E+01 rms(broyden)= 0.11581E+01
rms(prec ) = 0.12909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -2933.08188068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51258636
PAW double counting = 3073.17171819 -3011.49733131
entropy T*S EENTRO = 0.01404110
eigenvalues EBANDS = -631.51109851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02995124 eV
energy without entropy = -92.04399234 energy(sigma->0) = -92.03463160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8237746E+00 (-0.1730171E+00)
number of electron 50.0000039 magnetization
augmentation part 2.0306500 magnetization
Broyden mixing:
rms(total) = 0.47455E+00 rms(broyden)= 0.47448E+00
rms(prec ) = 0.57915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.1130 1.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -2957.00793448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.53529593
PAW double counting = 4634.81508903 -4573.21863252
entropy T*S EENTRO = 0.01385948
eigenvalues EBANDS = -608.70586773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20617666 eV
energy without entropy = -91.22003614 energy(sigma->0) = -91.21079649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3651595E+00 (-0.5825282E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0512626 magnetization
Broyden mixing:
rms(total) = 0.16560E+00 rms(broyden)= 0.16558E+00
rms(prec ) = 0.22415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
2.1664 1.1046 1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -2971.93727699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79965148
PAW double counting = 5327.33775995 -5265.73785393
entropy T*S EENTRO = 0.01299510
eigenvalues EBANDS = -594.67830642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84101719 eV
energy without entropy = -90.85401229 energy(sigma->0) = -90.84534889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8087756E-01 (-0.1264976E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0503975 magnetization
Broyden mixing:
rms(total) = 0.44386E-01 rms(broyden)= 0.44362E-01
rms(prec ) = 0.85418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
2.3982 1.0755 1.0755 1.5614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -2987.54005471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79391800
PAW double counting = 5593.28677265 -5531.74251866
entropy T*S EENTRO = 0.01278315
eigenvalues EBANDS = -579.93305368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76013964 eV
energy without entropy = -90.77292279 energy(sigma->0) = -90.76440069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8532687E-02 (-0.3098546E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0432434 magnetization
Broyden mixing:
rms(total) = 0.27180E-01 rms(broyden)= 0.27170E-01
rms(prec ) = 0.52647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
2.4866 2.4866 0.9797 1.1594 1.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -2995.67785549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12594069
PAW double counting = 5610.21914551 -5548.68489824
entropy T*S EENTRO = 0.01292556
eigenvalues EBANDS = -572.10887859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75160695 eV
energy without entropy = -90.76453251 energy(sigma->0) = -90.75591547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.4846363E-02 (-0.1253186E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0505013 magnetization
Broyden mixing:
rms(total) = 0.18434E-01 rms(broyden)= 0.18425E-01
rms(prec ) = 0.32633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.4446 2.4446 1.1361 1.1361 0.9863 0.9863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -2998.29967705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08885700
PAW double counting = 5530.13350078 -5468.55885517
entropy T*S EENTRO = 0.01309215
eigenvalues EBANDS = -569.49538463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75645331 eV
energy without entropy = -90.76954546 energy(sigma->0) = -90.76081736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9730001E-03 (-0.2284257E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0475694 magnetization
Broyden mixing:
rms(total) = 0.11284E-01 rms(broyden)= 0.11282E-01
rms(prec ) = 0.23202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6075
2.7466 2.5396 0.9245 1.1216 1.1216 1.3995 1.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3000.05958494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16685362
PAW double counting = 5551.30619508 -5489.73735762
entropy T*S EENTRO = 0.01298077
eigenvalues EBANDS = -567.80852682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75742631 eV
energy without entropy = -90.77040708 energy(sigma->0) = -90.76175323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 691
total energy-change (2. order) :-0.4980205E-02 (-0.5104323E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0457378 magnetization
Broyden mixing:
rms(total) = 0.10127E-01 rms(broyden)= 0.10117E-01
rms(prec ) = 0.15563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
3.4002 2.2612 2.2612 1.1231 1.1231 0.9477 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3002.38870788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20714298
PAW double counting = 5553.96373312 -5492.38455694
entropy T*S EENTRO = 0.01278455
eigenvalues EBANDS = -565.53481597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76240652 eV
energy without entropy = -90.77519107 energy(sigma->0) = -90.76666803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.9349983E-03 (-0.8352711E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0463802 magnetization
Broyden mixing:
rms(total) = 0.61701E-02 rms(broyden)= 0.61695E-02
rms(prec ) = 0.99999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
3.7966 2.5262 2.1918 0.9783 0.9783 1.1121 1.1121 0.8941 0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3002.88866882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21461291
PAW double counting = 5553.89942925 -5492.31982000
entropy T*S EENTRO = 0.01286246
eigenvalues EBANDS = -565.04377093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76334152 eV
energy without entropy = -90.77620397 energy(sigma->0) = -90.76762900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2045883E-02 (-0.1048693E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0465154 magnetization
Broyden mixing:
rms(total) = 0.33709E-02 rms(broyden)= 0.33636E-02
rms(prec ) = 0.60554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
5.3678 2.7203 2.1557 1.5288 1.0252 1.0252 1.0924 1.0924 0.9214 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3003.19076133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21195222
PAW double counting = 5552.97442745 -5491.39616376
entropy T*S EENTRO = 0.01293788
eigenvalues EBANDS = -564.73979347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76538740 eV
energy without entropy = -90.77832528 energy(sigma->0) = -90.76970003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.1929055E-02 (-0.2579517E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0459582 magnetization
Broyden mixing:
rms(total) = 0.26537E-02 rms(broyden)= 0.26532E-02
rms(prec ) = 0.39547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8034
5.9661 2.6744 2.3757 1.7921 0.9983 0.9983 1.0866 1.0866 0.9223 0.9683
0.9683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3003.49033616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21337193
PAW double counting = 5552.79562575 -5491.21918763
entropy T*S EENTRO = 0.01292240
eigenvalues EBANDS = -564.44172635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76731645 eV
energy without entropy = -90.78023885 energy(sigma->0) = -90.77162392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1026069E-02 (-0.1202403E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0463063 magnetization
Broyden mixing:
rms(total) = 0.83062E-03 rms(broyden)= 0.82947E-03
rms(prec ) = 0.17064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9245
6.9455 3.1687 2.5494 2.0513 1.0215 1.0215 1.2711 1.1070 1.1070 0.9758
0.9758 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3003.49481413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20986054
PAW double counting = 5552.87774717 -5491.30117692
entropy T*S EENTRO = 0.01290107
eigenvalues EBANDS = -564.43487386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76834252 eV
energy without entropy = -90.78124359 energy(sigma->0) = -90.77264288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.5737927E-03 (-0.6323595E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0465511 magnetization
Broyden mixing:
rms(total) = 0.10003E-02 rms(broyden)= 0.99983E-03
rms(prec ) = 0.13416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
7.0884 3.3534 2.6566 2.2442 1.0142 1.0142 1.4220 1.0966 1.0966 1.0711
1.0711 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3003.42904280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20497145
PAW double counting = 5552.17447369 -5490.59760907
entropy T*S EENTRO = 0.01289516
eigenvalues EBANDS = -564.49661836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76891632 eV
energy without entropy = -90.78181148 energy(sigma->0) = -90.77321470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1732387E-03 (-0.1538173E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0464510 magnetization
Broyden mixing:
rms(total) = 0.46444E-03 rms(broyden)= 0.46429E-03
rms(prec ) = 0.60667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
7.4329 3.9393 2.6188 2.2876 1.7969 1.0168 1.0168 1.1472 1.1472 1.0803
1.0803 0.9294 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3003.42610796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20491230
PAW double counting = 5552.37638614 -5490.79955293
entropy T*S EENTRO = 0.01290522
eigenvalues EBANDS = -564.49964594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76908955 eV
energy without entropy = -90.78199478 energy(sigma->0) = -90.77339130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.5561919E-04 (-0.8023562E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0463403 magnetization
Broyden mixing:
rms(total) = 0.31844E-03 rms(broyden)= 0.31830E-03
rms(prec ) = 0.42727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
7.5484 4.2906 2.5924 2.3856 1.8448 1.0133 1.0133 1.1801 1.1801 1.1208
1.1208 1.0128 1.0128 0.9389 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3003.42885484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20551076
PAW double counting = 5552.87903518 -5491.30220553
entropy T*S EENTRO = 0.01290305
eigenvalues EBANDS = -564.49754740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76914517 eV
energy without entropy = -90.78204822 energy(sigma->0) = -90.77344619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2793232E-04 (-0.2468818E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0463204 magnetization
Broyden mixing:
rms(total) = 0.21144E-03 rms(broyden)= 0.21142E-03
rms(prec ) = 0.28515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0281
7.8706 4.8133 2.8363 2.6860 1.9130 1.9130 1.0130 1.0130 1.2157 1.2157
1.1055 1.1055 0.9559 0.9559 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3003.42489169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20542788
PAW double counting = 5552.77492577 -5491.19812875
entropy T*S EENTRO = 0.01290078
eigenvalues EBANDS = -564.50142071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76917311 eV
energy without entropy = -90.78207389 energy(sigma->0) = -90.77347337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.1908367E-04 (-0.3774878E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0463168 magnetization
Broyden mixing:
rms(total) = 0.16214E-03 rms(broyden)= 0.16200E-03
rms(prec ) = 0.20495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9802
7.9176 4.8911 2.9143 2.6818 2.0061 1.8756 1.2084 1.2084 1.0163 1.0163
1.1127 1.1127 0.9967 0.9967 0.9061 0.9061 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3003.42425147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20540534
PAW double counting = 5552.61191445 -5491.03509882
entropy T*S EENTRO = 0.01290221
eigenvalues EBANDS = -564.50207750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76919219 eV
energy without entropy = -90.78209440 energy(sigma->0) = -90.77349293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1163749E-05 (-0.7775591E-07)
number of electron 50.0000038 magnetization
augmentation part 2.0463168 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.72686242
-Hartree energ DENC = -3003.42447880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20541468
PAW double counting = 5552.65763244 -5491.08077262
entropy T*S EENTRO = 0.01290456
eigenvalues EBANDS = -564.50190723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76919335 eV
energy without entropy = -90.78209791 energy(sigma->0) = -90.77349487
--------------------------------------------------------------------------------------------------------
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 -79.6966 2 -79.6374 3 -79.6325 4 -79.9751 5 -93.1665
6 -93.1396 7 -93.3967 8 -93.4460 9 -39.7607 10 -39.7488
11 -39.7168 12 -39.6259 13 -39.5762 14 -39.5249 15 -40.6283
16 -39.5843 17 -39.3832 18 -40.6529
E-fermi : -5.6234 XC(G=0): -2.6159 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2400 2.00000
2 -23.8310 2.00000
3 -23.6350 2.00000
4 -23.2035 2.00000
5 -14.2062 2.00000
6 -13.0673 2.00000
7 -12.9374 2.00000
8 -11.0449 2.00000
9 -10.2589 2.00000
10 -9.6989 2.00000
11 -9.5318 2.00000
12 -9.2149 2.00000
13 -9.0875 2.00000
14 -8.9180 2.00000
15 -8.7159 2.00000
16 -8.3462 2.00000
17 -8.0472 2.00000
18 -7.7816 2.00000
19 -7.5694 2.00000
20 -7.1608 2.00000
21 -6.8882 2.00000
22 -6.7800 2.00000
23 -6.1632 2.00091
24 -6.1222 2.00238
25 -5.7869 1.98871
26 -0.0604 0.00000
27 0.1607 0.00000
28 0.4177 0.00000
29 0.5673 0.00000
30 0.6343 0.00000
31 1.2333 0.00000
32 1.4117 0.00000
33 1.4415 0.00000
34 1.4988 0.00000
35 1.7112 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2405 2.00000
2 -23.8314 2.00000
3 -23.6355 2.00000
4 -23.2040 2.00000
5 -14.2064 2.00000
6 -13.0678 2.00000
7 -12.9376 2.00000
8 -11.0454 2.00000
9 -10.2571 2.00000
10 -9.7001 2.00000
11 -9.5333 2.00000
12 -9.2154 2.00000
13 -9.0886 2.00000
14 -8.9183 2.00000
15 -8.7156 2.00000
16 -8.3470 2.00000
17 -8.0475 2.00000
18 -7.7826 2.00000
19 -7.5704 2.00000
20 -7.1622 2.00000
21 -6.8891 2.00000
22 -6.7813 2.00000
23 -6.1640 2.00089
24 -6.1179 2.00262
25 -5.7941 2.00495
26 -0.0591 0.00000
27 0.3075 0.00000
28 0.4414 0.00000
29 0.5907 0.00000
30 0.6643 0.00000
31 0.8976 0.00000
32 1.3178 0.00000
33 1.4722 0.00000
34 1.5775 0.00000
35 1.7324 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2404 2.00000
2 -23.8316 2.00000
3 -23.6354 2.00000
4 -23.2040 2.00000
5 -14.2056 2.00000
6 -13.0697 2.00000
7 -12.9378 2.00000
8 -11.0434 2.00000
9 -10.2316 2.00000
10 -9.7089 2.00000
11 -9.5718 2.00000
12 -9.2615 2.00000
13 -9.0824 2.00000
14 -8.8955 2.00000
15 -8.6491 2.00000
16 -8.3470 2.00000
17 -8.0703 2.00000
18 -7.7800 2.00000
19 -7.5692 2.00000
20 -7.1609 2.00000
21 -6.9001 2.00000
22 -6.7835 2.00000
23 -6.1668 2.00083
24 -6.1219 2.00240
25 -5.7846 1.98317
26 0.0152 0.00000
27 0.2257 0.00000
28 0.4450 0.00000
29 0.5095 0.00000
30 0.8847 0.00000
31 1.1257 0.00000
32 1.2370 0.00000
33 1.3175 0.00000
34 1.5168 0.00000
35 1.5691 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2405 2.00000
2 -23.8315 2.00000
3 -23.6355 2.00000
4 -23.2039 2.00000
5 -14.2064 2.00000
6 -13.0676 2.00000
7 -12.9376 2.00000
8 -11.0454 2.00000
9 -10.2589 2.00000
10 -9.6994 2.00000
11 -9.5322 2.00000
12 -9.2153 2.00000
13 -9.0885 2.00000
14 -8.9187 2.00000
15 -8.7163 2.00000
16 -8.3455 2.00000
17 -8.0486 2.00000
18 -7.7822 2.00000
19 -7.5703 2.00000
20 -7.1620 2.00000
21 -6.8886 2.00000
22 -6.7798 2.00000
23 -6.1648 2.00088
24 -6.1220 2.00239
25 -5.7900 1.99596
26 -0.0704 0.00000
27 0.3531 0.00000
28 0.4408 0.00000
29 0.5091 0.00000
30 0.7044 0.00000
31 0.7919 0.00000
32 1.2939 0.00000
33 1.4991 0.00000
34 1.6506 0.00000
35 1.6832 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2404 2.00000
2 -23.8315 2.00000
3 -23.6354 2.00000
4 -23.2040 2.00000
5 -14.2056 2.00000
6 -13.0700 2.00000
7 -12.9378 2.00000
8 -11.0433 2.00000
9 -10.2295 2.00000
10 -9.7089 2.00000
11 -9.5737 2.00000
12 -9.2615 2.00000
13 -9.0830 2.00000
14 -8.8953 2.00000
15 -8.6484 2.00000
16 -8.3471 2.00000
17 -8.0702 2.00000
18 -7.7803 2.00000
19 -7.5691 2.00000
20 -7.1609 2.00000
21 -6.9002 2.00000
22 -6.7840 2.00000
23 -6.1671 2.00083
24 -6.1168 2.00268
25 -5.7913 1.99894
26 0.0156 0.00000
27 0.3419 0.00000
28 0.5332 0.00000
29 0.5687 0.00000
30 0.8726 0.00000
31 0.9591 0.00000
32 1.1789 0.00000
33 1.3374 0.00000
34 1.3651 0.00000
35 1.5099 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2404 2.00000
2 -23.8315 2.00000
3 -23.6354 2.00000
4 -23.2040 2.00000
5 -14.2056 2.00000
6 -13.0698 2.00000
7 -12.9377 2.00000
8 -11.0434 2.00000
9 -10.2314 2.00000
10 -9.7089 2.00000
11 -9.5719 2.00000
12 -9.2615 2.00000
13 -9.0831 2.00000
14 -8.8956 2.00000
15 -8.6491 2.00000
16 -8.3457 2.00000
17 -8.0712 2.00000
18 -7.7801 2.00000
19 -7.5693 2.00000
20 -7.1610 2.00000
21 -6.8996 2.00000
22 -6.7824 2.00000
23 -6.1675 2.00082
24 -6.1210 2.00245
25 -5.7869 1.98877
26 -0.0254 0.00000
27 0.3595 0.00000
28 0.5048 0.00000
29 0.5773 0.00000
30 0.8784 0.00000
31 0.9717 0.00000
32 1.1447 0.00000
33 1.3599 0.00000
34 1.4016 0.00000
35 1.4849 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2405 2.00000
2 -23.8314 2.00000
3 -23.6355 2.00000
4 -23.2040 2.00000
5 -14.2064 2.00000
6 -13.0678 2.00000
7 -12.9376 2.00000
8 -11.0454 2.00000
9 -10.2567 2.00000
10 -9.6999 2.00000
11 -9.5333 2.00000
12 -9.2156 2.00000
13 -9.0892 2.00000
14 -8.9185 2.00000
15 -8.7157 2.00000
16 -8.3455 2.00000
17 -8.0483 2.00000
18 -7.7826 2.00000
19 -7.5704 2.00000
20 -7.1624 2.00000
21 -6.8886 2.00000
22 -6.7802 2.00000
23 -6.1646 2.00088
24 -6.1171 2.00267
25 -5.7965 2.00994
26 -0.0869 0.00000
27 0.3553 0.00000
28 0.5325 0.00000
29 0.5781 0.00000
30 0.7680 0.00000
31 0.9676 0.00000
32 1.1613 0.00000
33 1.3636 0.00000
34 1.5153 0.00000
35 1.6296 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2399 2.00000
2 -23.8311 2.00000
3 -23.6351 2.00000
4 -23.2036 2.00000
5 -14.2055 2.00000
6 -13.0697 2.00000
7 -12.9375 2.00000
8 -11.0429 2.00000
9 -10.2290 2.00000
10 -9.7085 2.00000
11 -9.5733 2.00000
12 -9.2611 2.00000
13 -9.0834 2.00000
14 -8.8949 2.00000
15 -8.6482 2.00000
16 -8.3454 2.00000
17 -8.0708 2.00000
18 -7.7796 2.00000
19 -7.5687 2.00000
20 -7.1607 2.00000
21 -6.8992 2.00000
22 -6.7824 2.00000
23 -6.1672 2.00082
24 -6.1154 2.00276
25 -5.7929 2.00237
26 -0.0314 0.00000
27 0.4446 0.00000
28 0.5317 0.00000
29 0.5949 0.00000
30 0.9537 0.00000
31 1.0969 0.00000
32 1.1660 0.00000
33 1.2682 0.00000
34 1.3730 0.00000
35 1.5598 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
13.682 -16.764 -0.039 -0.022 0.005 0.048 0.028 -0.006
-16.764 20.570 0.049 0.028 -0.006 -0.062 -0.035 0.008
-0.039 0.049 -10.247 0.013 -0.036 12.657 -0.017 0.049
-0.022 0.028 0.013 -10.256 0.066 -0.017 12.669 -0.088
0.005 -0.006 -0.036 0.066 -10.346 0.049 -0.088 12.790
0.048 -0.062 12.657 -0.017 0.049 -15.554 0.023 -0.066
0.028 -0.035 -0.017 12.669 -0.088 0.023 -15.570 0.118
-0.006 0.008 0.049 -0.088 12.790 -0.066 0.118 -15.732
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.135 0.078 -0.023 0.055 0.031 -0.009
0.577 0.141 0.125 0.070 -0.015 0.025 0.014 -0.003
0.135 0.125 2.263 -0.028 0.070 0.277 -0.018 0.050
0.078 0.070 -0.028 2.304 -0.129 -0.018 0.293 -0.089
-0.023 -0.015 0.070 -0.129 2.465 0.050 -0.089 0.413
0.055 0.025 0.277 -0.018 0.050 0.038 -0.005 0.014
0.031 0.014 -0.018 0.293 -0.089 -0.005 0.043 -0.025
-0.009 -0.003 0.050 -0.089 0.413 0.014 -0.025 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 48.04664 1205.17213 -218.49400 -88.22284 -62.68769 -734.64525
Hartree 760.14221 1667.30406 575.97604 -59.31847 -41.88317 -472.25090
E(xc) -203.84615 -203.24836 -203.86065 -0.09392 -0.07988 -0.62519
Local -1387.92851 -3433.98871 -940.26864 144.79445 101.42604 1182.78082
n-local 14.04514 12.65683 14.42315 0.30974 0.16701 -1.03576
augment 7.65775 7.13985 7.70672 0.12217 0.01971 0.95329
Kinetic 748.44755 733.42139 749.31523 1.67566 2.71533 27.22518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9023256 -4.0097542 -7.6690973 -0.7331983 -0.3226499 2.4021816
in kB -9.4565723 -6.4243373 -12.2872539 -1.1747137 -0.5169423 3.8487209
external PRESSURE = -9.3893878 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.184E+03 0.601E+02 0.368E+02 -.200E+03 -.691E+02 -.159E+01 0.158E+02 0.880E+01 -.234E-04 -.370E-03 -.693E-04
-.111E+03 -.461E+02 0.165E+03 0.114E+03 0.502E+02 -.185E+03 -.373E+01 -.334E+01 0.203E+02 0.188E-03 0.726E-04 -.307E-03
0.638E+02 0.584E+02 -.181E+03 -.580E+02 -.655E+02 0.199E+03 -.564E+01 0.616E+01 -.185E+02 -.127E-03 -.119E-03 0.260E-03
0.915E+02 -.154E+03 0.100E+02 -.103E+03 0.167E+03 -.141E+02 0.116E+02 -.137E+02 0.411E+01 -.194E-03 0.508E-03 0.374E-04
0.117E+03 0.137E+03 -.243E+02 -.119E+03 -.139E+03 0.241E+02 0.174E+01 0.328E+01 0.781E+00 0.233E-03 -.445E-04 -.685E-04
-.168E+03 0.776E+02 0.365E+02 0.171E+03 -.781E+02 -.363E+02 -.344E+01 0.379E+00 -.542E-01 -.202E-03 -.195E-03 0.384E-04
0.107E+03 -.960E+02 -.121E+03 -.110E+03 0.937E+02 0.126E+03 0.185E+01 0.263E+01 -.427E+01 -.324E-04 -.400E-04 0.154E-03
-.592E+02 -.136E+03 0.665E+02 0.659E+02 0.140E+03 -.660E+02 -.532E+01 -.395E+01 -.102E+01 0.632E-04 0.108E-03 -.500E-04
0.831E+01 0.404E+02 -.324E+02 -.823E+01 -.430E+02 0.345E+02 -.996E-01 0.246E+01 -.214E+01 -.151E-04 -.493E-04 0.189E-04
0.457E+02 0.162E+02 0.253E+02 -.482E+02 -.163E+02 -.272E+02 0.251E+01 0.881E-01 0.194E+01 -.328E-04 -.213E-04 -.164E-05
-.303E+02 0.265E+02 0.376E+02 0.315E+02 -.280E+02 -.401E+02 -.124E+01 0.160E+01 0.250E+01 0.276E-04 -.471E-04 -.421E-04
-.451E+02 0.629E+01 -.287E+02 0.471E+02 -.610E+01 0.310E+02 -.203E+01 -.213E+00 -.237E+01 0.471E-04 -.562E-05 0.375E-04
0.493E+02 -.106E+02 -.123E+02 -.513E+02 0.110E+02 0.120E+02 0.288E+01 -.260E-01 -.157E+00 -.437E-04 0.179E-05 0.472E-04
-.425E+01 -.209E+02 -.479E+02 0.512E+01 0.218E+02 0.497E+02 -.955E+00 -.795E+00 -.265E+01 -.784E-06 0.284E-04 0.520E-04
0.650E+01 -.157E+02 0.310E+02 -.536E+01 0.171E+02 -.372E+02 -.990E+00 -.106E+01 0.524E+01 0.309E-04 0.178E-04 0.198E-04
-.770E+01 -.299E+02 0.410E+02 0.714E+01 0.308E+02 -.425E+02 -.397E+00 -.135E+01 0.243E+01 0.212E-04 0.555E-04 -.352E-04
-.395E+02 -.320E+02 -.187E+02 0.416E+02 0.333E+02 0.205E+02 -.214E+01 -.142E+01 -.171E+01 0.112E-04 0.425E-04 0.540E-05
0.160E+02 -.125E+02 -.141E+02 -.172E+02 0.113E+02 0.202E+02 0.105E+01 0.109E+01 -.524E+01 0.310E-04 0.231E-04 0.400E-05
-----------------------------------------------------------------------------------------------
0.592E+01 -.757E+01 -.794E+01 0.533E-13 0.391E-13 -.355E-13 -.592E+01 0.756E+01 0.795E+01 -.173E-04 -.355E-04 0.101E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70192 2.19786 4.91434 0.479144 0.007658 -0.255725
5.60515 4.54500 3.93867 -0.684433 0.747213 0.476987
3.28304 3.59368 6.75165 0.213543 -0.927523 -0.620957
3.63901 5.96931 5.43429 -0.238256 -0.634955 0.007096
3.34752 2.20343 5.81526 -0.167019 0.729936 0.584841
6.03950 3.03687 4.41958 -0.242051 -0.157697 0.186560
2.92827 5.18493 6.74852 -0.301067 0.291385 0.451108
4.98934 6.03033 4.46022 1.402297 -0.067158 -0.476817
3.38642 1.08065 6.77386 -0.027636 -0.153192 0.027823
2.16893 2.16398 4.90831 -0.031936 -0.028917 0.002916
6.61628 2.30192 3.26319 -0.027634 0.077910 0.013645
7.00754 3.13756 5.55423 -0.043820 -0.024358 -0.047584
1.38722 5.24898 6.78202 0.832065 0.357524 -0.407962
3.44946 5.65454 8.11452 -0.084829 0.146433 -0.861751
3.28608 8.50603 4.15723 0.152327 0.316814 -0.943644
5.08973 6.80189 3.11173 -0.950913 -0.412662 0.899594
6.02499 6.70395 5.30784 -0.073983 -0.165486 0.076786
3.15047 8.36425 4.85515 -0.205800 -0.102924 0.887084
-----------------------------------------------------------------------------------
total drift: 0.000804 -0.011638 0.006896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7691933531 eV
energy without entropy= -90.7820979148 energy(sigma->0) = -90.77349487
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.239 2.951 0.005 4.195
3 1.238 2.964 0.005 4.207
4 1.235 2.945 0.004 4.184
5 0.673 0.952 0.300 1.926
6 0.672 0.951 0.301 1.924
7 0.665 0.916 0.285 1.867
8 0.662 0.904 0.271 1.837
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.145 0.001 0.000 0.146
14 0.146 0.001 0.000 0.147
15 0.163 0.001 0.000 0.164
16 0.143 0.001 0.000 0.143
17 0.152 0.001 0.000 0.152
18 0.162 0.001 0.000 0.164
--------------------------------------------------
tot 9.14 15.57 1.18 25.88
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.790
User time (sec): 161.954
System time (sec): 0.836
Elapsed time (sec): 162.910
Maximum memory used (kb): 892744.
Average memory used (kb): N/A
Minor page faults: 152083
Major page faults: 0
Voluntary context switches: 2580