./iterations/neb0_image06_iter24_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 21:34:58
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 0.226 0.482- 6 1.64 5 1.66
2 0.548 0.470 0.392- 8 1.63 6 1.68
3 0.332 0.366 0.668- 5 1.63 7 1.65
4 0.351 0.612 0.561- 7 1.67 8 1.98
5 0.331 0.233 0.574- 9 1.50 10 1.50 3 1.63 1 1.66
6 0.599 0.317 0.439- 12 1.51 11 1.51 1 1.64 2 1.68
7 0.287 0.524 0.688- 14 1.50 13 1.52 3 1.65 4 1.67
8 0.503 0.620 0.435- 17 1.45 16 1.55 2 1.63 4 1.98
9 0.330 0.111 0.661- 5 1.50
10 0.215 0.234 0.478- 5 1.50
11 0.667 0.240 0.327- 6 1.51
12 0.695 0.329 0.555- 6 1.51
13 0.136 0.516 0.705- 7 1.52
14 0.340 0.555 0.824- 7 1.50
15 0.348 0.791 0.425- 18 0.72
16 0.533 0.685 0.297- 8 1.55
17 0.591 0.680 0.533- 8 1.45
18 0.334 0.761 0.488- 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)
0.469579130 0.226433110 0.481719270
0.548086420 0.469848190 0.391768400
0.331957470 0.366249300 0.667836680
0.350785780 0.612479710 0.561214560
0.331364920 0.233015610 0.573749930
0.599280440 0.316561400 0.438682790
0.287252380 0.523603070 0.687843040
0.502555200 0.620483010 0.434729700
0.330045820 0.111386370 0.661072220
0.215266390 0.234307990 0.478431050
0.666896160 0.240419370 0.327103120
0.694562920 0.329331020 0.554601400
0.136294720 0.515652800 0.705065270
0.340105080 0.554666180 0.824348940
0.348337490 0.791497660 0.424559690
0.532909370 0.685267960 0.297060150
0.590546640 0.680234190 0.533046500
0.334259820 0.761081000 0.488225290
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)
0.46957913 0.22643311 0.48171927
0.54808642 0.46984819 0.39176840
0.33195747 0.36624930 0.66783668
0.35078578 0.61247971 0.56121456
0.33136492 0.23301561 0.57374993
0.59928044 0.31656140 0.43868279
0.28725238 0.52360307 0.68784304
0.50255520 0.62048301 0.43472970
0.33004582 0.11138637 0.66107222
0.21526639 0.23430799 0.47843105
0.66689616 0.24041937 0.32710312
0.69456292 0.32933102 0.55460140
0.13629472 0.51565280 0.70506527
0.34010508 0.55466618 0.82434894
0.34833749 0.79149766 0.42455969
0.53290937 0.68526796 0.29706015
0.59054664 0.68023419 0.53304650
0.33425982 0.76108100 0.48822529
position of ions in cartesian coordinates (Angst):
4.69579130 2.26433110 4.81719270
5.48086420 4.69848190 3.91768400
3.31957470 3.66249300 6.67836680
3.50785780 6.12479710 5.61214560
3.31364920 2.33015610 5.73749930
5.99280440 3.16561400 4.38682790
2.87252380 5.23603070 6.87843040
5.02555200 6.20483010 4.34729700
3.30045820 1.11386370 6.61072220
2.15266390 2.34307990 4.78431050
6.66896160 2.40419370 3.27103120
6.94562920 3.29331020 5.54601400
1.36294720 5.15652800 7.05065270
3.40105080 5.54666180 8.24348940
3.48337490 7.91497660 4.24559690
5.32909370 6.85267960 2.97060150
5.90546640 6.80234190 5.33046500
3.34259820 7.61081000 4.88225290
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1351
Maximum index for augmentation-charges 4059 (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 : 632
total energy-change (2. order) : 0.3664102E+03 (-0.1426494E+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 = 1033.65745833
-Hartree energ DENC = -2835.32712973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84052249
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00333364
eigenvalues EBANDS = -264.48211278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.41022266 eV
energy without entropy = 366.41355630 energy(sigma->0) = 366.41133387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3631195E+03 (-0.3503633E+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 = 1033.65745833
-Hartree energ DENC = -2835.32712973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84052249
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00478991
eigenvalues EBANDS = -627.60974478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29071421 eV
energy without entropy = 3.28592430 energy(sigma->0) = 3.28911757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9778532E+02 (-0.9736269E+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 = 1033.65745833
-Hartree energ DENC = -2835.32712973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84052249
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01498108
eigenvalues EBANDS = -725.40525482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.49460467 eV
energy without entropy = -94.50958575 energy(sigma->0) = -94.49959836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4511859E+01 (-0.4498726E+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 = 1033.65745833
-Hartree energ DENC = -2835.32712973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84052249
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01953521
eigenvalues EBANDS = -729.92166781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.00646353 eV
energy without entropy = -99.02599873 energy(sigma->0) = -99.01297526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9271635E-01 (-0.9268723E-01)
number of electron 50.0000128 magnetization
augmentation part 2.6819537 magnetization
Broyden mixing:
rms(total) = 0.22028E+01 rms(broyden)= 0.22019E+01
rms(prec ) = 0.27259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -2835.32712973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84052249
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01917607
eigenvalues EBANDS = -730.01402503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09917988 eV
energy without entropy = -99.11835595 energy(sigma->0) = -99.10557190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8720914E+01 (-0.3133728E+01)
number of electron 50.0000103 magnetization
augmentation part 2.0871241 magnetization
Broyden mixing:
rms(total) = 0.11394E+01 rms(broyden)= 0.11389E+01
rms(prec ) = 0.12753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
1.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -2936.81132409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54258277
PAW double counting = 3017.93791265 -2956.23160623
entropy T*S EENTRO = 0.02594733
eigenvalues EBANDS = -625.13438827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37826631 eV
energy without entropy = -90.40421364 energy(sigma->0) = -90.38691542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8388963E+00 (-0.1687288E+00)
number of electron 50.0000102 magnetization
augmentation part 2.0082304 magnetization
Broyden mixing:
rms(total) = 0.48214E+00 rms(broyden)= 0.48207E+00
rms(prec ) = 0.59028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
1.1004 1.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -2959.98749275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.43369989
PAW double counting = 4469.18916795 -4407.52308091
entropy T*S EENTRO = 0.02656140
eigenvalues EBANDS = -602.97083512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53937002 eV
energy without entropy = -89.56593142 energy(sigma->0) = -89.54822382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3893041E+00 (-0.6494298E-01)
number of electron 50.0000104 magnetization
augmentation part 2.0272871 magnetization
Broyden mixing:
rms(total) = 0.16794E+00 rms(broyden)= 0.16791E+00
rms(prec ) = 0.22918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
2.1141 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -2975.78776188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.69717826
PAW double counting = 5143.64557380 -5081.96427460
entropy T*S EENTRO = 0.01860139
eigenvalues EBANDS = -588.05199242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15006593 eV
energy without entropy = -89.16866732 energy(sigma->0) = -89.15626639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8608174E-01 (-0.1332985E-01)
number of electron 50.0000104 magnetization
augmentation part 2.0264813 magnetization
Broyden mixing:
rms(total) = 0.49010E-01 rms(broyden)= 0.48983E-01
rms(prec ) = 0.92002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
2.3148 1.0622 1.0622 1.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -2991.31299053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64836896
PAW double counting = 5374.47738299 -5312.84511345
entropy T*S EENTRO = 0.01802085
eigenvalues EBANDS = -573.34226253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06398420 eV
energy without entropy = -89.08200504 energy(sigma->0) = -89.06999114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1128774E-01 (-0.2509999E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0207273 magnetization
Broyden mixing:
rms(total) = 0.27464E-01 rms(broyden)= 0.27456E-01
rms(prec ) = 0.57733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
2.3015 2.3015 0.9269 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -2998.56970968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94963811
PAW double counting = 5391.61609579 -5329.99377321
entropy T*S EENTRO = 0.01842202
eigenvalues EBANDS = -566.36597901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05269646 eV
energy without entropy = -89.07111848 energy(sigma->0) = -89.05883713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2117694E-02 (-0.9568335E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0236364 magnetization
Broyden mixing:
rms(total) = 0.14525E-01 rms(broyden)= 0.14519E-01
rms(prec ) = 0.34679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
2.3867 2.2610 1.0085 1.0085 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3002.31794975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00667825
PAW double counting = 5344.19840951 -5282.55219216
entropy T*S EENTRO = 0.01820740
eigenvalues EBANDS = -562.70057691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05481415 eV
energy without entropy = -89.07302155 energy(sigma->0) = -89.06088329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2625592E-02 (-0.2421317E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0217941 magnetization
Broyden mixing:
rms(total) = 0.96641E-02 rms(broyden)= 0.96611E-02
rms(prec ) = 0.24607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
2.6223 2.6223 0.9470 1.2228 1.2228 1.0600 1.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3004.33131063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06174097
PAW double counting = 5343.97713232 -5282.32755540
entropy T*S EENTRO = 0.01848147
eigenvalues EBANDS = -560.74853799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05743974 eV
energy without entropy = -89.07592122 energy(sigma->0) = -89.06360024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3946387E-02 (-0.2355469E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0245076 magnetization
Broyden mixing:
rms(total) = 0.94939E-02 rms(broyden)= 0.94911E-02
rms(prec ) = 0.16389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
3.4691 2.5698 2.0426 0.9145 1.0748 1.0748 1.0316 1.0316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3006.13260196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06712698
PAW double counting = 5325.20359004 -5263.53815622
entropy T*S EENTRO = 0.01853736
eigenvalues EBANDS = -558.97249187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06138613 eV
energy without entropy = -89.07992349 energy(sigma->0) = -89.06756525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2810885E-02 (-0.9374524E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0228249 magnetization
Broyden mixing:
rms(total) = 0.37281E-02 rms(broyden)= 0.37252E-02
rms(prec ) = 0.79524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
4.6381 2.5745 2.1856 0.9038 1.1194 1.0965 1.0965 1.0978 1.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3007.65972122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10460743
PAW double counting = 5335.69646682 -5274.03255186
entropy T*S EENTRO = 0.01893410
eigenvalues EBANDS = -557.48454181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06419702 eV
energy without entropy = -89.08313111 energy(sigma->0) = -89.07050838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3084309E-02 (-0.7343384E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0215147 magnetization
Broyden mixing:
rms(total) = 0.41773E-02 rms(broyden)= 0.41740E-02
rms(prec ) = 0.61507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8237
5.5420 2.6032 2.3434 1.6297 0.9719 0.9719 1.0647 1.0647 1.0225 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3008.17102884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10640284
PAW double counting = 5338.76805368 -5277.10626312
entropy T*S EENTRO = 0.01922841
eigenvalues EBANDS = -556.97628382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06728133 eV
energy without entropy = -89.08650974 energy(sigma->0) = -89.07369080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1452304E-02 (-0.1885450E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0224539 magnetization
Broyden mixing:
rms(total) = 0.19026E-02 rms(broyden)= 0.19018E-02
rms(prec ) = 0.31289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
6.1881 2.6760 2.6760 1.7141 1.1242 1.1242 1.0357 1.0357 1.1109 0.8830
1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3008.14859656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09724853
PAW double counting = 5337.39684842 -5275.73339404
entropy T*S EENTRO = 0.01919444
eigenvalues EBANDS = -556.99264394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06873363 eV
energy without entropy = -89.08792807 energy(sigma->0) = -89.07513178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.8954372E-03 (-0.2020317E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0227755 magnetization
Broyden mixing:
rms(total) = 0.20018E-02 rms(broyden)= 0.20005E-02
rms(prec ) = 0.27491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8821
6.7141 2.9323 2.6065 1.9567 1.0210 1.0210 1.1854 1.1194 1.1194 0.9377
0.9858 0.9858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3008.13862401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09415466
PAW double counting = 5337.12482270 -5275.46115778
entropy T*S EENTRO = 0.01924466
eigenvalues EBANDS = -557.00067882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06962907 eV
energy without entropy = -89.08887373 energy(sigma->0) = -89.07604395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2881622E-03 (-0.4958479E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0227217 magnetization
Broyden mixing:
rms(total) = 0.14387E-02 rms(broyden)= 0.14380E-02
rms(prec ) = 0.19225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9073
7.1072 3.3850 2.4170 2.3173 1.4480 1.0802 1.0802 0.9382 0.9382 1.0666
1.0666 0.9751 0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3008.09845493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09154142
PAW double counting = 5336.18960096 -5274.52590684
entropy T*S EENTRO = 0.01928406
eigenvalues EBANDS = -557.03859143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06991723 eV
energy without entropy = -89.08920129 energy(sigma->0) = -89.07634525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1701979E-03 (-0.5651168E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0226385 magnetization
Broyden mixing:
rms(total) = 0.81298E-03 rms(broyden)= 0.81182E-03
rms(prec ) = 0.10839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8774
7.1811 3.6816 2.4079 2.4079 1.6376 0.9824 0.9824 0.8798 0.9793 0.9793
1.0199 1.0199 1.0622 1.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3008.08859843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09070227
PAW double counting = 5336.14589388 -5274.48227700
entropy T*S EENTRO = 0.01929840
eigenvalues EBANDS = -557.04771608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07008743 eV
energy without entropy = -89.08938583 energy(sigma->0) = -89.07652023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.6418445E-04 (-0.9325630E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0225644 magnetization
Broyden mixing:
rms(total) = 0.36399E-03 rms(broyden)= 0.36374E-03
rms(prec ) = 0.52684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9457
7.5933 4.2791 2.5869 2.5869 1.7725 1.0019 1.0019 1.2623 1.0432 1.0432
1.0915 1.0915 0.9890 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3008.10090129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09154427
PAW double counting = 5336.41370460 -5274.75024132
entropy T*S EENTRO = 0.01931227
eigenvalues EBANDS = -557.03617966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07015161 eV
energy without entropy = -89.08946388 energy(sigma->0) = -89.07658903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.5438992E-04 (-0.9356665E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0224958 magnetization
Broyden mixing:
rms(total) = 0.22410E-03 rms(broyden)= 0.22365E-03
rms(prec ) = 0.30764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
7.7674 4.5819 2.5728 2.5728 1.9465 1.5833 0.9923 0.9923 1.0911 1.0911
1.0461 1.0461 0.9386 0.9386 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3008.10633245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09208422
PAW double counting = 5336.48128103 -5274.81789508
entropy T*S EENTRO = 0.01932945
eigenvalues EBANDS = -557.03128269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07020600 eV
energy without entropy = -89.08953545 energy(sigma->0) = -89.07664915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1539416E-04 (-0.3270985E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0225215 magnetization
Broyden mixing:
rms(total) = 0.21543E-03 rms(broyden)= 0.21533E-03
rms(prec ) = 0.27945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
7.8447 4.8269 2.7071 2.7071 2.1131 1.6589 0.9972 0.9972 1.0512 1.0512
1.1214 1.1214 1.0648 1.0648 0.9291 0.9291 0.8602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3008.10390379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09201269
PAW double counting = 5336.46533309 -5274.80186028
entropy T*S EENTRO = 0.01933276
eigenvalues EBANDS = -557.03374538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07022140 eV
energy without entropy = -89.08955416 energy(sigma->0) = -89.07666565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.8212213E-05 (-0.1311052E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0225215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1033.65745833
-Hartree energ DENC = -3008.10370165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09199790
PAW double counting = 5336.33030417 -5274.66684639
entropy T*S EENTRO = 0.01933657
eigenvalues EBANDS = -557.03392973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07022961 eV
energy without entropy = -89.08956618 energy(sigma->0) = -89.07667513
--------------------------------------------------------------------------------------------------------
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 -79.5889 2 -79.9774 3 -79.4617 4 -79.0339 5 -93.0288
6 -93.3199 7 -92.9690 8 -94.0012 9 -39.5156 10 -39.5120
11 -39.7341 12 -39.6511 13 -39.4859 14 -39.4496 15 -40.6003
16 -40.0887 17 -40.0814 18 -41.1143
E-fermi : -5.5143 XC(G=0): -2.6062 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1677 2.00000
2 -23.7496 2.00000
3 -23.3604 2.00000
4 -22.4459 2.00000
5 -14.1434 2.00000
6 -13.1161 2.00000
7 -12.7143 2.00000
8 -11.1169 2.00000
9 -10.3410 2.00000
10 -9.9582 2.00000
11 -9.3219 2.00000
12 -9.2001 2.00000
13 -9.0902 2.00000
14 -8.8394 2.00000
15 -8.4394 2.00000
16 -8.1485 2.00000
17 -7.9967 2.00000
18 -7.4433 2.00000
19 -7.3207 2.00000
20 -6.9346 2.00000
21 -6.8190 2.00000
22 -6.2698 2.00000
23 -6.0249 2.00182
24 -5.8712 2.03008
25 -5.6666 1.95921
26 -1.1593 -0.00000
27 0.0541 0.00000
28 0.4629 0.00000
29 0.5555 0.00000
30 0.6007 0.00000
31 1.0705 0.00000
32 1.3354 0.00000
33 1.4786 0.00000
34 1.6000 0.00000
35 1.6879 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1680 2.00000
2 -23.7501 2.00000
3 -23.3609 2.00000
4 -22.4464 2.00000
5 -14.1436 2.00000
6 -13.1163 2.00000
7 -12.7148 2.00000
8 -11.1174 2.00000
9 -10.3393 2.00000
10 -9.9596 2.00000
11 -9.3235 2.00000
12 -9.2009 2.00000
13 -9.0903 2.00000
14 -8.8394 2.00000
15 -8.4400 2.00000
16 -8.1488 2.00000
17 -7.9973 2.00000
18 -7.4441 2.00000
19 -7.3217 2.00000
20 -6.9359 2.00000
21 -6.8208 2.00000
22 -6.2681 2.00000
23 -6.0249 2.00182
24 -5.8724 2.02958
25 -5.6712 1.97203
26 -1.1514 -0.00000
27 0.1457 0.00000
28 0.4989 0.00000
29 0.6031 0.00000
30 0.6168 0.00000
31 0.9362 0.00000
32 1.1158 0.00000
33 1.4568 0.00000
34 1.5198 0.00000
35 1.6910 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.7501 2.00000
3 -23.3609 2.00000
4 -22.4464 2.00000
5 -14.1424 2.00000
6 -13.1165 2.00000
7 -12.7187 2.00000
8 -11.1107 2.00000
9 -10.3388 2.00000
10 -9.9575 2.00000
11 -9.3310 2.00000
12 -9.2090 2.00000
13 -9.0880 2.00000
14 -8.8475 2.00000
15 -8.4408 2.00000
16 -8.1273 2.00000
17 -8.0061 2.00000
18 -7.4341 2.00000
19 -7.3175 2.00000
20 -6.9371 2.00000
21 -6.8189 2.00000
22 -6.2747 2.00000
23 -6.0171 2.00218
24 -5.8889 2.02357
25 -5.6693 1.96691
26 -1.1343 -0.00000
27 0.0902 0.00000
28 0.4279 0.00000
29 0.5004 0.00000
30 0.9616 0.00000
31 1.0551 0.00000
32 1.1030 0.00000
33 1.2820 0.00000
34 1.4942 0.00000
35 1.6582 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.7502 2.00000
3 -23.3608 2.00000
4 -22.4464 2.00000
5 -14.1436 2.00000
6 -13.1163 2.00000
7 -12.7146 2.00000
8 -11.1173 2.00000
9 -10.3409 2.00000
10 -9.9585 2.00000
11 -9.3223 2.00000
12 -9.2008 2.00000
13 -9.0915 2.00000
14 -8.8402 2.00000
15 -8.4384 2.00000
16 -8.1491 2.00000
17 -7.9986 2.00000
18 -7.4438 2.00000
19 -7.3220 2.00000
20 -6.9351 2.00000
21 -6.8183 2.00000
22 -6.2705 2.00000
23 -6.0255 2.00180
24 -5.8726 2.02951
25 -5.6690 1.96584
26 -1.1539 -0.00000
27 0.1293 0.00000
28 0.4653 0.00000
29 0.6030 0.00000
30 0.6946 0.00000
31 0.8342 0.00000
32 1.2203 0.00000
33 1.3510 0.00000
34 1.5818 0.00000
35 1.7463 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1680 2.00000
2 -23.7501 2.00000
3 -23.3608 2.00000
4 -22.4464 2.00000
5 -14.1424 2.00000
6 -13.1166 2.00000
7 -12.7188 2.00000
8 -11.1107 2.00000
9 -10.3368 2.00000
10 -9.9582 2.00000
11 -9.3318 2.00000
12 -9.2094 2.00000
13 -9.0876 2.00000
14 -8.8470 2.00000
15 -8.4409 2.00000
16 -8.1273 2.00000
17 -8.0061 2.00000
18 -7.4344 2.00000
19 -7.3176 2.00000
20 -6.9374 2.00000
21 -6.8200 2.00000
22 -6.2720 2.00000
23 -6.0165 2.00221
24 -5.8890 2.02352
25 -5.6733 1.97769
26 -1.1274 -0.00000
27 0.1868 0.00000
28 0.4649 0.00000
29 0.6296 0.00000
30 0.8555 0.00000
31 0.8861 0.00000
32 1.1573 0.00000
33 1.2702 0.00000
34 1.3891 0.00000
35 1.5588 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1679 2.00000
2 -23.7501 2.00000
3 -23.3610 2.00000
4 -22.4464 2.00000
5 -14.1424 2.00000
6 -13.1164 2.00000
7 -12.7188 2.00000
8 -11.1107 2.00000
9 -10.3385 2.00000
10 -9.9573 2.00000
11 -9.3308 2.00000
12 -9.2090 2.00000
13 -9.0888 2.00000
14 -8.8478 2.00000
15 -8.4392 2.00000
16 -8.1274 2.00000
17 -8.0075 2.00000
18 -7.4339 2.00000
19 -7.3180 2.00000
20 -6.9366 2.00000
21 -6.8174 2.00000
22 -6.2745 2.00000
23 -6.0168 2.00219
24 -5.8891 2.02350
25 -5.6710 1.97144
26 -1.1317 -0.00000
27 0.1418 0.00000
28 0.4775 0.00000
29 0.6027 0.00000
30 0.9301 0.00000
31 0.9436 0.00000
32 1.0356 0.00000
33 1.3603 0.00000
34 1.3863 0.00000
35 1.5208 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.7501 2.00000
3 -23.3609 2.00000
4 -22.4464 2.00000
5 -14.1436 2.00000
6 -13.1163 2.00000
7 -12.7148 2.00000
8 -11.1173 2.00000
9 -10.3390 2.00000
10 -9.9593 2.00000
11 -9.3233 2.00000
12 -9.2011 2.00000
13 -9.0911 2.00000
14 -8.8397 2.00000
15 -8.4385 2.00000
16 -8.1490 2.00000
17 -7.9986 2.00000
18 -7.4442 2.00000
19 -7.3223 2.00000
20 -6.9354 2.00000
21 -6.8194 2.00000
22 -6.2678 2.00000
23 -6.0246 2.00183
24 -5.8728 2.02945
25 -5.6733 1.97747
26 -1.1506 -0.00000
27 0.1787 0.00000
28 0.5419 0.00000
29 0.5914 0.00000
30 0.7980 0.00000
31 0.9576 0.00000
32 1.1445 0.00000
33 1.2992 0.00000
34 1.3910 0.00000
35 1.5030 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1676 2.00000
2 -23.7497 2.00000
3 -23.3605 2.00000
4 -22.4460 2.00000
5 -14.1423 2.00000
6 -13.1163 2.00000
7 -12.7187 2.00000
8 -11.1102 2.00000
9 -10.3363 2.00000
10 -9.9577 2.00000
11 -9.3314 2.00000
12 -9.2092 2.00000
13 -9.0882 2.00000
14 -8.8470 2.00000
15 -8.4390 2.00000
16 -8.1271 2.00000
17 -8.0071 2.00000
18 -7.4336 2.00000
19 -7.3177 2.00000
20 -6.9363 2.00000
21 -6.8182 2.00000
22 -6.2713 2.00000
23 -6.0155 2.00225
24 -5.8885 2.02371
25 -5.6744 1.98040
26 -1.1284 -0.00000
27 0.2215 0.00000
28 0.5143 0.00000
29 0.6308 0.00000
30 0.8959 0.00000
31 1.0410 0.00000
32 1.1887 0.00000
33 1.1960 0.00000
34 1.3515 0.00000
35 1.5943 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
13.663 -16.740 -0.047 -0.021 -0.000 0.059 0.027 0.000
-16.740 20.539 0.060 0.027 0.000 -0.075 -0.034 -0.000
-0.047 0.060 -10.232 0.012 -0.038 12.637 -0.016 0.051
-0.021 0.027 0.012 -10.233 0.061 -0.016 12.639 -0.081
-0.000 0.000 -0.038 0.061 -10.322 0.051 -0.081 12.758
0.059 -0.075 12.637 -0.016 0.051 -15.526 0.021 -0.068
0.027 -0.034 -0.016 12.639 -0.081 0.021 -15.528 0.109
0.000 -0.000 0.051 -0.081 12.758 -0.068 0.109 -15.688
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.163 0.070 0.003 0.066 0.029 0.001
0.567 0.139 0.152 0.069 -0.000 0.030 0.013 0.000
0.163 0.152 2.266 -0.023 0.074 0.282 -0.016 0.052
0.070 0.069 -0.023 2.285 -0.116 -0.016 0.287 -0.083
0.003 -0.000 0.074 -0.116 2.444 0.052 -0.083 0.406
0.066 0.030 0.282 -0.016 0.052 0.039 -0.005 0.015
0.029 0.013 -0.016 0.287 -0.083 -0.005 0.042 -0.023
0.001 0.000 0.052 -0.083 0.406 0.015 -0.023 0.075
------------------------ 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 -25.19337 1230.70697 -171.85827 -88.55489 -51.29891 -706.92349
Hartree 725.54104 1660.13397 622.43415 -58.47171 -41.44065 -472.97162
E(xc) -203.57212 -202.82627 -203.71732 -0.22055 -0.26808 -0.69313
Local -1281.02915 -3447.24673 -1036.49908 142.78332 91.03577 1160.60367
n-local 11.88883 13.58063 16.26251 1.39174 2.20593 0.12839
augment 7.62398 6.80382 7.33245 0.08775 -0.26856 0.82207
Kinetic 749.01993 730.58583 750.43059 2.78351 -0.18358 24.81006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1877910 -0.7287139 -8.0819135 -0.2008336 -0.2180834 5.7759534
in kB -13.1182931 -1.1675288 -12.9486586 -0.3217710 -0.3494083 9.2541015
external PRESSURE = -9.0781602 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
-----------------------------------------------------------------------------------------------
-.322E+02 0.192E+03 0.665E+02 0.321E+02 -.211E+03 -.752E+02 -.147E+00 0.192E+02 0.887E+01 -.144E-03 0.160E-03 0.384E-03
-.953E+02 -.335E+02 0.160E+03 0.961E+02 0.313E+02 -.178E+03 -.678E+00 0.113E+01 0.188E+02 0.141E-04 0.103E-03 -.137E-03
0.508E+02 0.618E+02 -.172E+03 -.423E+02 -.648E+02 0.187E+03 -.848E+01 0.259E+01 -.154E+02 -.611E-03 0.155E-04 -.115E-03
0.707E+02 -.142E+03 -.216E+01 -.732E+02 0.158E+03 -.730E+01 0.360E+01 -.173E+02 0.895E+01 -.226E-03 0.420E-03 0.213E-03
0.117E+03 0.141E+03 -.126E+02 -.119E+03 -.143E+03 0.129E+02 0.287E+01 0.132E+01 -.557E+00 -.619E-03 -.498E-03 0.955E-04
-.171E+03 0.616E+02 0.403E+02 0.174E+03 -.647E+02 -.385E+02 -.286E+01 0.319E+01 -.181E+01 0.374E-03 0.513E-03 -.576E-04
0.108E+03 -.817E+02 -.135E+03 -.109E+03 0.798E+02 0.138E+03 0.896E+00 0.149E+01 -.371E+01 -.217E-03 0.852E-03 -.761E-05
-.300E+02 -.145E+03 0.535E+02 0.432E+02 0.146E+03 -.543E+02 -.142E+02 -.110E+01 0.191E+01 -.207E-03 -.210E-03 0.301E-03
0.103E+02 0.413E+02 -.286E+02 -.104E+02 -.437E+02 0.303E+02 0.211E-01 0.255E+01 -.183E+01 -.798E-04 -.418E-04 0.188E-04
0.452E+02 0.151E+02 0.269E+02 -.475E+02 -.150E+02 -.287E+02 0.237E+01 -.130E-01 0.197E+01 -.410E-04 -.192E-04 0.705E-04
-.320E+02 0.254E+02 0.353E+02 0.332E+02 -.265E+02 -.374E+02 -.138E+01 0.162E+01 0.223E+01 0.419E-04 0.171E-04 -.244E-05
-.446E+02 0.533E+01 -.288E+02 0.464E+02 -.500E+01 0.310E+02 -.195E+01 -.215E+00 -.237E+01 0.529E-04 0.355E-04 0.432E-04
0.492E+02 -.676E+01 -.169E+02 -.517E+02 0.700E+01 0.168E+02 0.291E+01 0.267E+00 -.440E+00 -.330E-04 0.301E-04 0.607E-04
-.494E+01 -.168E+02 -.496E+02 0.616E+01 0.178E+02 0.522E+02 -.106E+01 -.534E+00 -.286E+01 -.523E-04 0.580E-04 0.193E-05
0.946E+01 -.347E+02 0.335E+02 -.832E+01 0.386E+02 -.402E+02 -.795E+00 -.240E+01 0.473E+01 -.300E-04 -.396E-04 0.126E-03
-.128E+02 -.284E+02 0.408E+02 0.124E+02 0.294E+02 -.425E+02 -.761E+00 -.108E+01 0.252E+01 0.404E-05 -.184E-04 -.197E-05
-.388E+02 -.313E+02 -.219E+02 0.413E+02 0.331E+02 0.247E+02 -.205E+01 -.140E+01 -.236E+01 -.497E-04 -.226E-04 0.469E-04
0.214E+02 -.351E+02 -.325E+01 -.232E+02 0.327E+02 0.932E+01 0.135E+01 0.227E+01 -.500E+01 -.142E-04 -.984E-04 0.130E-03
-----------------------------------------------------------------------------------------------
0.204E+02 -.115E+02 -.136E+02 -.355E-13 0.711E-14 -.231E-13 -.204E+02 0.116E+02 0.136E+02 -.184E-02 0.125E-02 0.117E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69579 2.26433 4.81719 -0.241301 0.031688 0.171781
5.48086 4.69848 3.91768 0.107477 -1.060867 0.315217
3.31957 3.66249 6.67837 0.050597 -0.414007 0.009006
3.50786 6.12480 5.61215 1.100860 -1.262457 -0.513197
3.31365 2.33016 5.73750 0.147489 -0.270088 -0.246538
5.99280 3.16561 4.38683 -0.007011 0.126128 0.033820
2.87252 5.23603 6.87843 0.381492 -0.356730 -0.443975
5.02555 6.20483 4.34730 -1.002603 -0.225160 1.095522
3.30046 1.11386 6.61072 -0.004018 0.167705 -0.111180
2.15266 2.34308 4.78431 0.114119 0.017755 0.160755
6.66896 2.40419 3.27103 -0.243709 0.495280 0.128275
6.94563 3.29331 5.54601 -0.186819 0.120724 -0.191808
1.36295 5.15653 7.05065 0.350120 0.508642 -0.510570
3.40105 5.54666 8.24349 0.159792 0.413736 -0.236438
3.48337 7.91498 4.24560 0.345448 1.521737 -1.963893
5.32909 6.85268 2.97060 -1.119861 -0.018893 0.822211
5.90547 6.80234 5.33046 0.459695 0.338215 0.404016
3.34260 7.61081 4.88225 -0.411768 -0.133409 1.076996
-----------------------------------------------------------------------------------
total drift: -0.003388 0.025493 -0.010598
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0702296083 eV
energy without entropy= -89.0895661795 energy(sigma->0) = -89.07667513
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.967 0.005 4.209
2 1.238 2.958 0.005 4.201
3 1.236 2.979 0.005 4.220
4 1.249 2.873 0.004 4.126
5 0.670 0.949 0.302 1.921
6 0.669 0.933 0.287 1.889
7 0.669 0.931 0.289 1.889
8 0.676 0.851 0.227 1.754
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.149 0.001 0.000 0.149
12 0.150 0.001 0.000 0.151
13 0.148 0.001 0.000 0.148
14 0.151 0.001 0.000 0.152
15 0.172 0.001 0.000 0.173
16 0.141 0.001 0.000 0.142
17 0.156 0.001 0.000 0.157
18 0.156 0.002 0.000 0.159
--------------------------------------------------
tot 9.17 15.45 1.12 25.74
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 159.961
User time (sec): 159.073
System time (sec): 0.888
Elapsed time (sec): 160.101
Maximum memory used (kb): 886892.
Average memory used (kb): N/A
Minor page faults: 176966
Major page faults: 0
Voluntary context switches: 3677