./iterations/neb0_image08_iter1_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 20:29:35
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 0.471 0.218 0.494- 5 1.64 6 1.64
2 0.565 0.452 0.394- 8 1.63 6 1.64
3 0.327 0.360 0.673- 7 1.59 5 1.64
4 0.349 0.594 0.558- 7 1.58 8 2.09
5 0.335 0.221 0.586- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.604 0.300 0.443- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.288 0.514 0.680- 13 1.46 14 1.47 4 1.58 3 1.59
8 0.515 0.602 0.432- 16 1.40 17 1.44 2 1.63 4 2.09
9 0.341 0.108 0.681- 5 1.48
10 0.218 0.212 0.495- 5 1.48
11 0.660 0.228 0.327- 6 1.48
12 0.702 0.310 0.555- 6 1.48
13 0.143 0.526 0.671- 7 1.46
14 0.346 0.567 0.805- 7 1.47
15 0.330 0.874 0.396-
16 0.510 0.678 0.315- 8 1.40
17 0.601 0.666 0.527- 8 1.44
18 0.306 0.841 0.501-
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)
0.471430050 0.218360890 0.493871070
0.565195030 0.451880810 0.394099420
0.326574200 0.359841200 0.672644500
0.348940240 0.593798910 0.557741150
0.335347800 0.221079590 0.585580730
0.604227420 0.300458550 0.443173170
0.288481580 0.513834570 0.679952740
0.514835840 0.602240470 0.431565020
0.340700130 0.108456600 0.681190700
0.218179040 0.211667830 0.495190330
0.659703190 0.228168770 0.326859780
0.701669430 0.309546320 0.554820700
0.143016150 0.526364650 0.670656180
0.345534110 0.567297710 0.804632030
0.329586800 0.874119820 0.396310510
0.509622570 0.678251180 0.314670350
0.601268110 0.666355670 0.526926820
0.305774460 0.840794430 0.501172780
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)
0.47143005 0.21836089 0.49387107
0.56519503 0.45188081 0.39409942
0.32657420 0.35984120 0.67264450
0.34894024 0.59379891 0.55774115
0.33534780 0.22107959 0.58558073
0.60422742 0.30045855 0.44317317
0.28848158 0.51383457 0.67995274
0.51483584 0.60224047 0.43156502
0.34070013 0.10845660 0.68119070
0.21817904 0.21166783 0.49519033
0.65970319 0.22816877 0.32685978
0.70166943 0.30954632 0.55482070
0.14301615 0.52636465 0.67065618
0.34553411 0.56729771 0.80463203
0.32958680 0.87411982 0.39631051
0.50962257 0.67825118 0.31467035
0.60126811 0.66635567 0.52692682
0.30577446 0.84079443 0.50117278
position of ions in cartesian coordinates (Angst):
4.71430050 2.18360890 4.93871070
5.65195030 4.51880810 3.94099420
3.26574200 3.59841200 6.72644500
3.48940240 5.93798910 5.57741150
3.35347800 2.21079590 5.85580730
6.04227420 3.00458550 4.43173170
2.88481580 5.13834570 6.79952740
5.14835840 6.02240470 4.31565020
3.40700130 1.08456600 6.81190700
2.18179040 2.11667830 4.95190330
6.59703190 2.28168770 3.26859780
7.01669430 3.09546320 5.54820700
1.43016150 5.26364650 6.70656180
3.45534110 5.67297710 8.04632030
3.29586800 8.74119820 3.96310510
5.09622570 6.78251180 3.14670350
6.01268110 6.66355670 5.26926820
3.05774460 8.40794430 5.01172780
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4062 (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) : 0.3707249E+03 (-0.1424866E+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 = 1008.11508764
-Hartree energ DENC = -2805.40841082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.56919083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00399815
eigenvalues EBANDS = -264.27983263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.72485116 eV
energy without entropy = 370.72085301 energy(sigma->0) = 370.72351844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3651791E+03 (-0.3528396E+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 = 1008.11508764
-Hartree energ DENC = -2805.40841082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.56919083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00434200
eigenvalues EBANDS = -629.45930642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.54572121 eV
energy without entropy = 5.54137922 energy(sigma->0) = 5.54427388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9949919E+02 (-0.9906131E+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 = 1008.11508764
-Hartree energ DENC = -2805.40841082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.56919083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02545233
eigenvalues EBANDS = -728.97960579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.95346782 eV
energy without entropy = -93.97892015 energy(sigma->0) = -93.96195193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4641009E+01 (-0.4629826E+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 = 1008.11508764
-Hartree energ DENC = -2805.40841082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.56919083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03401911
eigenvalues EBANDS = -733.62918147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.59447673 eV
energy without entropy = -98.62849583 energy(sigma->0) = -98.60581643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9064978E-01 (-0.9061532E-01)
number of electron 49.9999951 magnetization
augmentation part 2.6825369 magnetization
Broyden mixing:
rms(total) = 0.22811E+01 rms(broyden)= 0.22802E+01
rms(prec ) = 0.28000E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2805.40841082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.56919083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03379324
eigenvalues EBANDS = -733.71960539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.68512651 eV
energy without entropy = -98.71891975 energy(sigma->0) = -98.69639092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) : 0.8934721E+01 (-0.3171114E+01)
number of electron 49.9999958 magnetization
augmentation part 2.0859921 magnetization
Broyden mixing:
rms(total) = 0.11970E+01 rms(broyden)= 0.11966E+01
rms(prec ) = 0.13304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2909.05929193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.35586954
PAW double counting = 3160.44664248 -3098.85078444
entropy T*S EENTRO = 0.01178751
eigenvalues EBANDS = -626.40486732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75040534 eV
energy without entropy = -89.76219285 energy(sigma->0) = -89.75433451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8579368E+00 (-0.1649786E+00)
number of electron 49.9999958 magnetization
augmentation part 2.0144023 magnetization
Broyden mixing:
rms(total) = 0.49837E+00 rms(broyden)= 0.49831E+00
rms(prec ) = 0.60632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
1.0702 1.4635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2932.56915856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.24439768
PAW double counting = 4817.67923934 -4756.16806955
entropy T*S EENTRO = 0.01160993
eigenvalues EBANDS = -603.84072625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89246857 eV
energy without entropy = -88.90407850 energy(sigma->0) = -88.89633855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3950009E+00 (-0.6589189E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0325551 magnetization
Broyden mixing:
rms(total) = 0.17008E+00 rms(broyden)= 0.17007E+00
rms(prec ) = 0.23413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
2.1433 1.0918 1.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2949.30500071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.55008400
PAW double counting = 5647.22613250 -5585.74193854
entropy T*S EENTRO = 0.01159788
eigenvalues EBANDS = -587.98858162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49746767 eV
energy without entropy = -88.50906555 energy(sigma->0) = -88.50133363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9004350E-01 (-0.1391928E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0296390 magnetization
Broyden mixing:
rms(total) = 0.51981E-01 rms(broyden)= 0.51962E-01
rms(prec ) = 0.97015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
2.3244 1.0312 1.0312 1.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2964.95388983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49730154
PAW double counting = 5947.83151917 -5886.40640038
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -573.13779105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40742416 eV
energy without entropy = -88.41902171 energy(sigma->0) = -88.41129001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1223509E-01 (-0.2161051E-02)
number of electron 49.9999958 magnetization
augmentation part 2.0266263 magnetization
Broyden mixing:
rms(total) = 0.28446E-01 rms(broyden)= 0.28440E-01
rms(prec ) = 0.63173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.1975 2.1975 0.9169 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2971.24260352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.74965063
PAW double counting = 5981.04779888 -5919.62636867
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -567.08550288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.39518907 eV
energy without entropy = -88.40678673 energy(sigma->0) = -88.39905496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) : 0.6040645E-04 (-0.9737299E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0277798 magnetization
Broyden mixing:
rms(total) = 0.16210E-01 rms(broyden)= 0.16203E-01
rms(prec ) = 0.40296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
2.6010 2.1437 1.0418 1.0418 1.0816 1.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2975.24724034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82703644
PAW double counting = 5952.80623063 -5891.36686214
entropy T*S EENTRO = 0.01159773
eigenvalues EBANDS = -563.17612982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.39512867 eV
energy without entropy = -88.40672639 energy(sigma->0) = -88.39899458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.2819200E-02 (-0.5119314E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0262679 magnetization
Broyden mixing:
rms(total) = 0.11114E-01 rms(broyden)= 0.11109E-01
rms(prec ) = 0.25661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
2.6505 2.6505 1.2080 1.2080 0.9613 1.0050 1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2978.22013353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89825678
PAW double counting = 5950.64360853 -5889.19444650
entropy T*S EENTRO = 0.01159762
eigenvalues EBANDS = -560.28706961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.39794787 eV
energy without entropy = -88.40954549 energy(sigma->0) = -88.40181374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4070920E-02 (-0.2050012E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0286997 magnetization
Broyden mixing:
rms(total) = 0.91880E-02 rms(broyden)= 0.91856E-02
rms(prec ) = 0.16812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
3.2411 2.6624 1.9760 0.9197 1.1363 1.1363 1.0468 1.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2979.55239456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88361955
PAW double counting = 5924.42083138 -5862.95716165
entropy T*S EENTRO = 0.01159760
eigenvalues EBANDS = -558.95874994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40201879 eV
energy without entropy = -88.41361639 energy(sigma->0) = -88.40588466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3793415E-02 (-0.1669989E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0272227 magnetization
Broyden mixing:
rms(total) = 0.48146E-02 rms(broyden)= 0.48118E-02
rms(prec ) = 0.88047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7411
4.6688 2.5929 2.1805 0.9087 1.0802 1.1013 1.1013 1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2981.25827155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92634478
PAW double counting = 5934.22820854 -5872.76741187
entropy T*S EENTRO = 0.01159759
eigenvalues EBANDS = -557.29651853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40581220 eV
energy without entropy = -88.41740979 energy(sigma->0) = -88.40967807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1965757E-02 (-0.3225263E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0267081 magnetization
Broyden mixing:
rms(total) = 0.31011E-02 rms(broyden)= 0.31000E-02
rms(prec ) = 0.55850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7218
5.0587 2.3815 2.3815 1.1749 1.1749 0.9476 1.0626 1.0626 0.9867 0.9867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2981.52709031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92389765
PAW double counting = 5933.41044135 -5871.94973614
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -557.02712692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40777796 eV
energy without entropy = -88.41937554 energy(sigma->0) = -88.41164382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.1962585E-02 (-0.2990371E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0274739 magnetization
Broyden mixing:
rms(total) = 0.19283E-02 rms(broyden)= 0.19267E-02
rms(prec ) = 0.34481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9211
6.5622 2.8231 2.5003 1.9066 1.0415 1.0415 1.1297 1.1297 0.9335 1.0321
1.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2981.62685999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91936995
PAW double counting = 5933.32960787 -5871.86854651
entropy T*S EENTRO = 0.01159761
eigenvalues EBANDS = -556.92514831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40974054 eV
energy without entropy = -88.42133816 energy(sigma->0) = -88.41360642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.1032527E-02 (-0.1090730E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0272801 magnetization
Broyden mixing:
rms(total) = 0.12325E-02 rms(broyden)= 0.12319E-02
rms(prec ) = 0.19343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8805
6.7786 2.8679 2.4910 2.1890 1.1517 1.1517 1.0741 1.0741 1.0324 1.0324
0.9250 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2981.65109278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91611832
PAW double counting = 5934.04367520 -5872.58369929
entropy T*S EENTRO = 0.01159764
eigenvalues EBANDS = -556.89761100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41077307 eV
energy without entropy = -88.42237072 energy(sigma->0) = -88.41463895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4016251E-03 (-0.6891284E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0272784 magnetization
Broyden mixing:
rms(total) = 0.98185E-03 rms(broyden)= 0.98102E-03
rms(prec ) = 0.14141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9196
7.0192 3.5915 2.5529 2.0767 1.5045 1.0369 1.0369 1.1194 1.1194 1.0522
1.0522 0.9219 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2981.61840137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91342577
PAW double counting = 5934.07736718 -5872.61680665
entropy T*S EENTRO = 0.01159765
eigenvalues EBANDS = -556.92859611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41117470 eV
energy without entropy = -88.42277235 energy(sigma->0) = -88.41504058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1569869E-03 (-0.1584303E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0272331 magnetization
Broyden mixing:
rms(total) = 0.68238E-03 rms(broyden)= 0.68225E-03
rms(prec ) = 0.91746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
7.1364 3.7919 2.4085 2.4085 1.7874 1.0729 1.0729 1.0199 1.0199 0.9268
1.0625 1.0625 0.9684 0.9684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2981.62840441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91398435
PAW double counting = 5934.86059158 -5873.40002054
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -556.91931916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41133168 eV
energy without entropy = -88.42292934 energy(sigma->0) = -88.41519757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.7749956E-04 (-0.1881565E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0272931 magnetization
Broyden mixing:
rms(total) = 0.42583E-03 rms(broyden)= 0.42524E-03
rms(prec ) = 0.58326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
7.4756 4.4073 2.6433 2.4187 1.5528 1.5528 1.0546 1.0546 1.0587 1.0587
1.0601 1.0601 1.0663 0.9254 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2981.61033277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91314456
PAW double counting = 5934.32296035 -5872.86213254
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -556.93688527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41140918 eV
energy without entropy = -88.42300684 energy(sigma->0) = -88.41527507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4188703E-04 (-0.4528012E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0272572 magnetization
Broyden mixing:
rms(total) = 0.16933E-03 rms(broyden)= 0.16920E-03
rms(prec ) = 0.24678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
7.7882 4.6789 2.7677 2.5199 1.8840 1.6559 1.0548 1.0548 1.0250 1.0250
1.0622 1.0622 1.0012 1.0012 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2981.62144151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91386929
PAW double counting = 5934.39642815 -5872.93584616
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -556.92629734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41145107 eV
energy without entropy = -88.42304873 energy(sigma->0) = -88.41531696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1575481E-04 (-0.3520640E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0272141 magnetization
Broyden mixing:
rms(total) = 0.16966E-03 rms(broyden)= 0.16951E-03
rms(prec ) = 0.22105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9098
7.7964 4.8136 2.7887 2.5614 1.9153 1.7057 1.0714 1.0714 0.9126 0.9021
0.9021 0.9767 0.9767 1.0171 1.0171 1.0190 1.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2981.62480099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91407678
PAW double counting = 5934.32782841 -5872.86731096
entropy T*S EENTRO = 0.01159767
eigenvalues EBANDS = -556.92309656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41146682 eV
energy without entropy = -88.42306449 energy(sigma->0) = -88.41533271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3576853E-05 (-0.6797528E-07)
number of electron 49.9999958 magnetization
augmentation part 2.0272141 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1008.11508764
-Hartree energ DENC = -2981.62201549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91393501
PAW double counting = 5934.21805725 -5872.75750670
entropy T*S EENTRO = 0.01159767
eigenvalues EBANDS = -556.92577697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41147040 eV
energy without entropy = -88.42306807 energy(sigma->0) = -88.41533629
--------------------------------------------------------------------------------------------------------
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 -79.7459 2 -80.3781 3 -79.4646 4 -78.5339 5 -93.0132
6 -93.3628 7 -92.1564 8 -94.0924 9 -39.5839 10 -39.5742
11 -39.9084 12 -39.8366 13 -39.1280 14 -39.0483 15 -39.6444
16 -41.3034 17 -40.3602 18 -39.7725
E-fermi : -5.0766 XC(G=0): -2.6315 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5601 2.00000
2 -23.9707 2.00000
3 -23.5095 2.00000
4 -22.0250 2.00000
5 -14.4090 2.00000
6 -13.3330 2.00000
7 -12.4612 2.00000
8 -10.8546 2.00000
9 -10.3013 2.00000
10 -9.7233 2.00000
11 -9.3878 2.00000
12 -9.3098 2.00000
13 -8.9362 2.00000
14 -8.7361 2.00000
15 -8.3601 2.00000
16 -8.0923 2.00000
17 -7.7382 2.00000
18 -7.6262 2.00000
19 -7.4943 2.00000
20 -7.0836 2.00000
21 -6.8882 2.00000
22 -6.3789 2.00000
23 -6.1541 2.00000
24 -5.8726 2.00000
25 -5.2432 1.99582
26 -0.9050 -0.00000
27 -0.0949 -0.00000
28 0.0699 -0.00000
29 0.3820 0.00000
30 0.6162 0.00000
31 0.9398 0.00000
32 1.3151 0.00000
33 1.4263 0.00000
34 1.5453 0.00000
35 1.6574 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5605 2.00000
2 -23.9712 2.00000
3 -23.5100 2.00000
4 -22.0254 2.00000
5 -14.4093 2.00000
6 -13.3332 2.00000
7 -12.4617 2.00000
8 -10.8548 2.00000
9 -10.3003 2.00000
10 -9.7246 2.00000
11 -9.3893 2.00000
12 -9.3096 2.00000
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18 -7.6270 2.00000
19 -7.4951 2.00000
20 -7.0845 2.00000
21 -6.8909 2.00000
22 -6.3761 2.00000
23 -6.1563 2.00000
24 -5.8747 2.00000
25 -5.2462 2.00248
26 -0.9048 -0.00000
27 -0.0913 -0.00000
28 0.1199 -0.00000
29 0.5137 0.00000
30 0.6595 0.00000
31 0.8615 0.00000
32 1.0391 0.00000
33 1.3644 0.00000
34 1.5566 0.00000
35 1.7695 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5605 2.00000
2 -23.9712 2.00000
3 -23.5100 2.00000
4 -22.0254 2.00000
5 -14.4089 2.00000
6 -13.3336 2.00000
7 -12.4628 2.00000
8 -10.8499 2.00000
9 -10.3022 2.00000
10 -9.7211 2.00000
11 -9.3906 2.00000
12 -9.3188 2.00000
13 -8.9260 2.00000
14 -8.7369 2.00000
15 -8.3784 2.00000
16 -8.1316 2.00000
17 -7.7274 2.00000
18 -7.5834 2.00000
19 -7.4713 2.00000
20 -7.0866 2.00000
21 -6.8941 2.00000
22 -6.3900 2.00000
23 -6.1563 2.00000
24 -5.8855 2.00000
25 -5.2435 1.99662
26 -0.8687 -0.00000
27 -0.1274 -0.00000
28 0.1324 -0.00000
29 0.5322 0.00000
30 0.5397 0.00000
31 0.9437 0.00000
32 1.2385 0.00000
33 1.2869 0.00000
34 1.4286 0.00000
35 1.6809 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5605 2.00000
2 -23.9713 2.00000
3 -23.5099 2.00000
4 -22.0254 2.00000
5 -14.4093 2.00000
6 -13.3332 2.00000
7 -12.4616 2.00000
8 -10.8549 2.00000
9 -10.3015 2.00000
10 -9.7239 2.00000
11 -9.3883 2.00000
12 -9.3100 2.00000
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16 -8.0930 2.00000
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22 -6.3795 2.00000
23 -6.1551 2.00000
24 -5.8735 2.00000
25 -5.2449 1.99963
26 -0.9044 -0.00000
27 -0.1279 -0.00000
28 0.1095 -0.00000
29 0.5120 0.00000
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31 0.8476 0.00000
32 1.1339 0.00000
33 1.3778 0.00000
34 1.5651 0.00000
35 1.6415 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5605 2.00000
2 -23.9712 2.00000
3 -23.5100 2.00000
4 -22.0254 2.00000
5 -14.4089 2.00000
6 -13.3337 2.00000
7 -12.4629 2.00000
8 -10.8498 2.00000
9 -10.3006 2.00000
10 -9.7219 2.00000
11 -9.3915 2.00000
12 -9.3182 2.00000
13 -8.9259 2.00000
14 -8.7372 2.00000
15 -8.3778 2.00000
16 -8.1318 2.00000
17 -7.7277 2.00000
18 -7.5834 2.00000
19 -7.4713 2.00000
20 -7.0865 2.00000
21 -6.8957 2.00000
22 -6.3867 2.00000
23 -6.1573 2.00000
24 -5.8869 2.00000
25 -5.2456 2.00127
26 -0.8670 -0.00000
27 -0.1185 -0.00000
28 0.1940 -0.00000
29 0.5062 0.00000
30 0.7843 0.00000
31 0.9520 0.00000
32 1.0591 0.00000
33 1.1401 0.00000
34 1.4356 0.00000
35 1.5054 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5605 2.00000
2 -23.9712 2.00000
3 -23.5100 2.00000
4 -22.0254 2.00000
5 -14.4088 2.00000
6 -13.3336 2.00000
7 -12.4629 2.00000
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17 -7.7273 2.00000
18 -7.5836 2.00000
19 -7.4710 2.00000
20 -7.0860 2.00000
21 -6.8939 2.00000
22 -6.3898 2.00000
23 -6.1564 2.00000
24 -5.8853 2.00000
25 -5.2442 1.99821
26 -0.8711 -0.00000
27 -0.1513 -0.00000
28 0.1738 -0.00000
29 0.5469 0.00000
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31 1.0101 0.00000
32 1.1347 0.00000
33 1.1830 0.00000
34 1.4433 0.00000
35 1.5516 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5605 2.00000
2 -23.9712 2.00000
3 -23.5100 2.00000
4 -22.0254 2.00000
5 -14.4094 2.00000
6 -13.3332 2.00000
7 -12.4617 2.00000
8 -10.8548 2.00000
9 -10.3000 2.00000
10 -9.7247 2.00000
11 -9.3894 2.00000
12 -9.3094 2.00000
13 -8.9370 2.00000
14 -8.7364 2.00000
15 -8.3603 2.00000
16 -8.0931 2.00000
17 -7.7387 2.00000
18 -7.6272 2.00000
19 -7.4949 2.00000
20 -7.0837 2.00000
21 -6.8908 2.00000
22 -6.3761 2.00000
23 -6.1563 2.00000
24 -5.8749 2.00000
25 -5.2469 2.00410
26 -0.9076 -0.00000
27 -0.1246 -0.00000
28 0.1315 -0.00000
29 0.5839 0.00000
30 0.8467 0.00000
31 0.8788 0.00000
32 1.1690 0.00000
33 1.3217 0.00000
34 1.3579 0.00000
35 1.4537 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5601 2.00000
2 -23.9708 2.00000
3 -23.5096 2.00000
4 -22.0251 2.00000
5 -14.4087 2.00000
6 -13.3334 2.00000
7 -12.4627 2.00000
8 -10.8494 2.00000
9 -10.3001 2.00000
10 -9.7216 2.00000
11 -9.3912 2.00000
12 -9.3177 2.00000
13 -8.9261 2.00000
14 -8.7363 2.00000
15 -8.3777 2.00000
16 -8.1319 2.00000
17 -7.7271 2.00000
18 -7.5833 2.00000
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20 -7.0854 2.00000
21 -6.8954 2.00000
22 -6.3860 2.00000
23 -6.1568 2.00000
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25 -5.2459 2.00187
26 -0.8722 -0.00000
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31 1.0232 0.00000
32 1.1605 0.00000
33 1.3021 0.00000
34 1.3577 0.00000
35 1.4993 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
13.689 -16.774 -0.041 -0.019 0.001 0.052 0.024 -0.001
-16.774 20.583 0.052 0.025 -0.001 -0.066 -0.031 0.001
-0.041 0.052 -10.258 0.014 -0.036 12.673 -0.018 0.048
-0.019 0.025 0.014 -10.266 0.066 -0.018 12.684 -0.088
0.001 -0.001 -0.036 0.066 -10.355 0.048 -0.088 12.803
0.052 -0.066 12.673 -0.018 0.048 -15.577 0.025 -0.065
0.024 -0.031 -0.018 12.684 -0.088 0.025 -15.591 0.119
-0.001 0.001 0.048 -0.088 12.803 -0.065 0.119 -15.750
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.143 0.067 -0.005 0.058 0.027 -0.002
0.576 0.140 0.134 0.062 -0.002 0.026 0.012 -0.001
0.143 0.134 2.261 -0.026 0.070 0.277 -0.019 0.049
0.067 0.062 -0.026 2.303 -0.129 -0.018 0.293 -0.090
-0.005 -0.002 0.070 -0.129 2.464 0.049 -0.090 0.411
0.058 0.026 0.277 -0.018 0.049 0.038 -0.005 0.014
0.027 0.012 -0.019 0.293 -0.090 -0.005 0.044 -0.025
-0.002 -0.001 0.049 -0.090 0.411 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 17.33959 1235.62525 -244.85187 -86.24266 -71.58251 -694.16844
Hartree 769.39404 1651.37954 560.84661 -57.05707 -43.10977 -467.42884
E(xc) -203.66692 -203.21656 -203.91460 -0.08983 -0.07511 -0.71700
Local -1368.43806 -3442.53656 -905.57925 139.67087 111.95117 1140.63329
n-local 14.28968 19.43537 20.53384 0.19186 -0.61540 1.85581
augment 7.57378 6.47292 7.33195 0.17627 0.00161 0.73955
Kinetic 749.97349 728.02589 752.07084 2.45563 2.83385 24.65594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0013495 2.7189135 -6.0294142 -0.8949378 -0.5961576 5.5703268
in kB -9.6152261 4.3561815 -9.6601908 -1.4338491 -0.9551502 8.9246514
external PRESSURE = -4.9730785 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
-----------------------------------------------------------------------------------------------
-.331E+02 0.183E+03 0.572E+02 0.334E+02 -.199E+03 -.651E+02 -.112E+00 0.169E+02 0.776E+01 -.720E-04 -.546E-03 0.193E-03
-.105E+03 -.441E+02 0.156E+03 0.108E+03 0.429E+02 -.174E+03 -.355E+01 0.180E+01 0.176E+02 0.663E-04 0.192E-03 -.164E-04
0.608E+02 0.637E+02 -.176E+03 -.543E+02 -.695E+02 0.191E+03 -.598E+01 0.337E+01 -.152E+02 -.382E-04 -.430E-03 0.521E-03
0.570E+02 -.170E+03 0.440E+02 -.586E+02 0.188E+03 -.592E+02 0.504E+01 -.163E+02 0.109E+02 0.109E-03 0.355E-03 0.335E-03
0.110E+03 0.142E+03 -.232E+02 -.113E+03 -.144E+03 0.237E+02 0.279E+01 0.231E+01 -.307E+00 0.324E-03 0.828E-04 0.167E-03
-.164E+03 0.759E+02 0.364E+02 0.168E+03 -.781E+02 -.357E+02 -.357E+01 0.156E+01 -.304E+00 -.440E-03 -.523E-04 0.227E-03
0.113E+03 -.825E+02 -.144E+03 -.113E+03 0.844E+02 0.143E+03 -.338E+00 -.823E+00 0.157E+01 -.207E-03 -.612E-03 0.712E-03
-.229E+02 -.142E+03 0.445E+02 0.327E+02 0.146E+03 -.463E+02 -.122E+02 -.563E+01 0.566E+01 0.355E-03 -.414E-04 -.173E-03
0.763E+01 0.405E+02 -.328E+02 -.749E+01 -.430E+02 0.349E+02 -.111E+00 0.246E+01 -.211E+01 -.305E-04 -.586E-04 0.446E-04
0.455E+02 0.175E+02 0.252E+02 -.481E+02 -.177E+02 -.272E+02 0.253E+01 0.205E+00 0.194E+01 -.170E-04 -.425E-04 0.581E-04
-.298E+02 0.269E+02 0.382E+02 0.310E+02 -.285E+02 -.409E+02 -.122E+01 0.162E+01 0.257E+01 0.232E-05 -.302E-04 -.204E-04
-.451E+02 0.659E+01 -.287E+02 0.473E+02 -.636E+01 0.312E+02 -.210E+01 -.167E+00 -.241E+01 0.347E-04 0.175E-04 0.101E-03
0.529E+02 -.117E+02 -.103E+02 -.567E+02 0.121E+02 0.102E+02 0.322E+01 -.292E+00 0.278E+00 -.109E-03 -.143E-04 0.123E-03
-.658E+01 -.230E+02 -.496E+02 0.785E+01 0.243E+02 0.527E+02 -.129E+01 -.120E+01 -.267E+01 -.169E-04 0.302E-04 0.886E-04
0.601E+01 -.995E+01 0.238E+02 -.659E+01 0.932E+01 -.215E+02 -.400E+00 -.613E+00 0.191E+01 0.307E-04 0.267E-04 0.243E-04
-.444E+01 -.318E+02 0.406E+02 0.365E+01 0.348E+02 -.454E+02 -.205E-01 -.211E+01 0.318E+01 0.131E-04 0.461E-04 -.339E-04
-.362E+02 -.322E+02 -.208E+02 0.388E+02 0.341E+02 0.237E+02 -.206E+01 -.157E+01 -.238E+01 0.382E-04 0.337E-04 0.394E-04
0.141E+02 -.105E+02 -.779E+01 -.136E+02 0.111E+02 0.544E+01 0.470E+00 0.663E+00 -.195E+01 0.226E-04 0.768E-04 0.499E-04
-----------------------------------------------------------------------------------------------
0.189E+02 -.221E+01 -.261E+02 0.906E-13 0.711E-13 -.799E-14 -.189E+02 0.220E+01 0.261E+02 0.661E-04 -.967E-03 0.244E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71430 2.18361 4.93871 0.258930 0.128618 -0.187496
5.65195 4.51881 3.94099 -0.433337 0.617061 -0.182669
3.26574 3.59841 6.72644 0.512699 -2.401424 0.018287
3.48940 5.93799 5.57741 3.407886 1.331685 -4.250025
3.35348 2.21080 5.85581 -0.140270 0.167329 0.234541
6.04227 3.00459 4.43173 -0.122299 -0.668942 0.317065
2.88482 5.13835 6.79953 -0.386336 1.046193 0.642284
5.14836 6.02240 4.31565 -2.324683 -1.542046 3.875053
3.40700 1.08457 6.81191 0.031500 -0.125848 0.046134
2.18179 2.11668 4.95190 -0.073674 -0.029067 -0.089071
6.59703 2.28169 3.26860 0.040193 0.006658 -0.109916
7.01669 3.09546 5.54821 0.065873 0.061706 0.043949
1.43016 5.26365 6.70656 -0.616163 0.088869 0.179541
3.45534 5.67298 8.04632 -0.021859 0.079800 0.495166
3.29587 8.74120 3.96311 -0.980882 -1.239608 4.248926
5.09623 6.78251 3.14670 -0.811402 0.864052 -1.573688
6.01268 6.66356 5.26927 0.593053 0.338171 0.587859
3.05774 8.40794 5.01173 1.000771 1.276794 -4.295939
-----------------------------------------------------------------------------------
total drift: -0.021261 -0.005332 -0.017376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.4114704016 eV
energy without entropy= -88.4230680683 energy(sigma->0) = -88.41533629
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.978 0.005 4.218
3 1.237 3.003 0.005 4.244
4 1.244 2.888 0.005 4.137
5 0.673 0.962 0.310 1.944
6 0.674 0.962 0.308 1.944
7 0.685 1.025 0.377 2.087
8 0.691 0.894 0.224 1.810
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.157 0.001 0.000 0.157
14 0.156 0.001 0.000 0.156
15 0.115 0.000 0.000 0.115
16 0.161 0.001 0.000 0.161
17 0.157 0.001 0.000 0.158
18 0.110 0.000 0.000 0.110
--------------------------------------------------
tot 9.14 15.69 1.24 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 164.941
User time (sec): 164.009
System time (sec): 0.932
Elapsed time (sec): 165.098
Maximum memory used (kb): 887732.
Average memory used (kb): N/A
Minor page faults: 170083
Major page faults: 0
Voluntary context switches: 4111