./iterations/neb0_image04_iter65_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 23:30:40
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 0.468 0.228 0.483- 5 1.65 6 1.65
2 0.521 0.479 0.402- 6 1.64 8 1.66
3 0.328 0.365 0.671- 7 1.63 5 1.65
4 0.339 0.609 0.577- 18 0.97 7 1.66
5 0.331 0.233 0.574- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.587 0.334 0.438- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.278 0.518 0.701- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.523 0.645 0.405- 16 1.47 17 1.49 15 1.51 2 1.66
9 0.331 0.116 0.665- 5 1.48
10 0.213 0.234 0.482- 5 1.49
11 0.653 0.275 0.318- 6 1.49
12 0.684 0.350 0.551- 6 1.50
13 0.129 0.528 0.702- 7 1.49
14 0.338 0.563 0.829- 7 1.49
15 0.396 0.726 0.394- 8 1.51
16 0.582 0.684 0.276- 8 1.47
17 0.603 0.693 0.520- 8 1.49
18 0.307 0.693 0.543- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467707600 0.227886480 0.482871040
0.520593360 0.478824380 0.402020060
0.327962830 0.365422100 0.671295830
0.339254750 0.608894930 0.576796630
0.330541390 0.232977430 0.573573480
0.586531280 0.333525670 0.438105850
0.277988790 0.518007280 0.701233600
0.523188910 0.645106600 0.404634870
0.330678450 0.116351490 0.665076540
0.212822310 0.233762440 0.481500880
0.652611500 0.274887030 0.317901350
0.684316040 0.349554300 0.550639690
0.129447110 0.528064610 0.701972990
0.338282570 0.563207410 0.829220340
0.395986920 0.725761730 0.394397840
0.582441590 0.683562310 0.276236470
0.602836660 0.693336720 0.520478430
0.306894060 0.693385040 0.543102130
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)
0.46770760 0.22788648 0.48287104
0.52059336 0.47882438 0.40202006
0.32796283 0.36542210 0.67129583
0.33925475 0.60889493 0.57679663
0.33054139 0.23297743 0.57357348
0.58653128 0.33352567 0.43810585
0.27798879 0.51800728 0.70123360
0.52318891 0.64510660 0.40463487
0.33067845 0.11635149 0.66507654
0.21282231 0.23376244 0.48150088
0.65261150 0.27488703 0.31790135
0.68431604 0.34955430 0.55063969
0.12944711 0.52806461 0.70197299
0.33828257 0.56320741 0.82922034
0.39598692 0.72576173 0.39439784
0.58244159 0.68356231 0.27623647
0.60283666 0.69333672 0.52047843
0.30689406 0.69338504 0.54310213
position of ions in cartesian coordinates (Angst):
4.67707600 2.27886480 4.82871040
5.20593360 4.78824380 4.02020060
3.27962830 3.65422100 6.71295830
3.39254750 6.08894930 5.76796630
3.30541390 2.32977430 5.73573480
5.86531280 3.33525670 4.38105850
2.77988790 5.18007280 7.01233600
5.23188910 6.45106600 4.04634870
3.30678450 1.16351490 6.65076540
2.12822310 2.33762440 4.81500880
6.52611500 2.74887030 3.17901350
6.84316040 3.49554300 5.50639690
1.29447110 5.28064610 7.01972990
3.38282570 5.63207410 8.29220340
3.95986920 7.25761730 3.94397840
5.82441590 6.83562310 2.76236470
6.02836660 6.93336720 5.20478430
3.06894060 6.93385040 5.43102130
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3707317E+03 (-0.1431399E+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 = 1054.38030595
-Hartree energ DENC = -2847.26971315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26405171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01218772
eigenvalues EBANDS = -269.35557182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.73170296 eV
energy without entropy = 370.74389068 energy(sigma->0) = 370.73576553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3665034E+03 (-0.3538731E+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 = 1054.38030595
-Hartree energ DENC = -2847.26971315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26405171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00316027
eigenvalues EBANDS = -635.87436433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.22825844 eV
energy without entropy = 4.22509818 energy(sigma->0) = 4.22720502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9945564E+02 (-0.9913097E+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 = 1054.38030595
-Hartree energ DENC = -2847.26971315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26405171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02828752
eigenvalues EBANDS = -735.35513563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.22738561 eV
energy without entropy = -95.25567313 energy(sigma->0) = -95.23681478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4485611E+01 (-0.4475498E+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 = 1054.38030595
-Hartree energ DENC = -2847.26971315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26405171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03846845
eigenvalues EBANDS = -739.85092710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.71299614 eV
energy without entropy = -99.75146459 energy(sigma->0) = -99.72581896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8810791E-01 (-0.8806216E-01)
number of electron 50.0000102 magnetization
augmentation part 2.6726005 magnetization
Broyden mixing:
rms(total) = 0.22146E+01 rms(broyden)= 0.22135E+01
rms(prec ) = 0.27224E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -2847.26971315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26405171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03814241
eigenvalues EBANDS = -739.93870896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.80110405 eV
energy without entropy = -99.83924646 energy(sigma->0) = -99.81381819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8488131E+01 (-0.2998441E+01)
number of electron 50.0000083 magnetization
augmentation part 2.1192655 magnetization
Broyden mixing:
rms(total) = 0.11573E+01 rms(broyden)= 0.11569E+01
rms(prec ) = 0.12932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
1.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -2949.47412331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89480689
PAW double counting = 3093.96313842 -3032.36540000
entropy T*S EENTRO = 0.02770238
eigenvalues EBANDS = -634.37455468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31297316 eV
energy without entropy = -91.34067555 energy(sigma->0) = -91.32220729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8455513E+00 (-0.1757249E+00)
number of electron 50.0000080 magnetization
augmentation part 2.0304220 magnetization
Broyden mixing:
rms(total) = 0.47936E+00 rms(broyden)= 0.47929E+00
rms(prec ) = 0.58835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
1.1299 1.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -2976.34361475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99346770
PAW double counting = 4707.73647925 -4646.26493684
entropy T*S EENTRO = 0.02636812
eigenvalues EBANDS = -608.63064245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46742182 eV
energy without entropy = -90.49378994 energy(sigma->0) = -90.47621120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3979906E+00 (-0.5553804E-01)
number of electron 50.0000081 magnetization
augmentation part 2.0522455 magnetization
Broyden mixing:
rms(total) = 0.16544E+00 rms(broyden)= 0.16543E+00
rms(prec ) = 0.23071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.1807 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -2991.82914419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23114664
PAW double counting = 5413.95577468 -5352.48888635
entropy T*S EENTRO = 0.02413262
eigenvalues EBANDS = -593.97791181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06943126 eV
energy without entropy = -90.09356389 energy(sigma->0) = -90.07747547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9530009E-01 (-0.1365385E-01)
number of electron 50.0000081 magnetization
augmentation part 2.0557273 magnetization
Broyden mixing:
rms(total) = 0.44423E-01 rms(broyden)= 0.44398E-01
rms(prec ) = 0.92482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.3809 1.1082 1.1082 1.4823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3008.11073620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23661865
PAW double counting = 5694.36439875 -5632.95080297
entropy T*S EENTRO = 0.01895820
eigenvalues EBANDS = -578.54802475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97413117 eV
energy without entropy = -89.99308937 energy(sigma->0) = -89.98045057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1026263E-01 (-0.5612023E-02)
number of electron 50.0000081 magnetization
augmentation part 2.0442419 magnetization
Broyden mixing:
rms(total) = 0.34758E-01 rms(broyden)= 0.34742E-01
rms(prec ) = 0.60238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5873
2.3336 2.3336 0.9484 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3017.65389892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62432691
PAW double counting = 5725.55042442 -5664.15141146
entropy T*S EENTRO = 0.01556127
eigenvalues EBANDS = -569.36432792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96386855 eV
energy without entropy = -89.97942982 energy(sigma->0) = -89.96905564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3870506E-02 (-0.1454559E-02)
number of electron 50.0000081 magnetization
augmentation part 2.0510315 magnetization
Broyden mixing:
rms(total) = 0.14767E-01 rms(broyden)= 0.14761E-01
rms(prec ) = 0.34004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
2.6082 2.1800 0.9546 1.2713 1.1690 1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3018.70284169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53357898
PAW double counting = 5652.82182030 -5591.37441236
entropy T*S EENTRO = 0.01551423
eigenvalues EBANDS = -568.27685565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96773905 eV
energy without entropy = -89.98325328 energy(sigma->0) = -89.97291046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1487515E-02 (-0.4106672E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0512316 magnetization
Broyden mixing:
rms(total) = 0.13164E-01 rms(broyden)= 0.13161E-01
rms(prec ) = 0.24486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5921
2.7189 2.7189 0.9369 1.2222 1.2222 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3021.64013956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63817373
PAW double counting = 5666.50342097 -5605.05319262
entropy T*S EENTRO = 0.01512028
eigenvalues EBANDS = -565.44806651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96922657 eV
energy without entropy = -89.98434684 energy(sigma->0) = -89.97426666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.4011334E-02 (-0.3102592E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0482056 magnetization
Broyden mixing:
rms(total) = 0.75959E-02 rms(broyden)= 0.75923E-02
rms(prec ) = 0.14469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
3.9519 2.5065 2.2655 0.9443 1.0934 1.0934 1.0544 1.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3023.22482439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65384698
PAW double counting = 5661.23899129 -5599.78667588
entropy T*S EENTRO = 0.01447670
eigenvalues EBANDS = -563.88450976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97323790 eV
energy without entropy = -89.98771460 energy(sigma->0) = -89.97806347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3343237E-02 (-0.1194458E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0480505 magnetization
Broyden mixing:
rms(total) = 0.63870E-02 rms(broyden)= 0.63855E-02
rms(prec ) = 0.96109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
4.5139 2.5234 2.2955 1.1668 1.1668 1.0662 0.9093 0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3024.45487220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68185481
PAW double counting = 5669.91395141 -5608.45884410
entropy T*S EENTRO = 0.01441798
eigenvalues EBANDS = -562.68854618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97658114 eV
energy without entropy = -89.99099911 energy(sigma->0) = -89.98138713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.1972454E-02 (-0.3896554E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0481664 magnetization
Broyden mixing:
rms(total) = 0.29083E-02 rms(broyden)= 0.29072E-02
rms(prec ) = 0.53672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8094
5.5117 2.6801 2.1709 1.4802 1.0746 1.0746 1.1441 1.1441 0.9335 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3024.65611172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68036813
PAW double counting = 5665.86580763 -5604.41207500
entropy T*S EENTRO = 0.01452411
eigenvalues EBANDS = -562.48652389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97855359 eV
energy without entropy = -89.99307770 energy(sigma->0) = -89.98339496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1793949E-02 (-0.3719224E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0491408 magnetization
Broyden mixing:
rms(total) = 0.26196E-02 rms(broyden)= 0.26177E-02
rms(prec ) = 0.39350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
6.1162 3.0485 2.5007 1.8954 1.0201 1.0201 1.1442 1.1442 1.1049 0.9193
0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3024.60514040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66743279
PAW double counting = 5663.09698412 -5601.64177949
entropy T*S EENTRO = 0.01459528
eigenvalues EBANDS = -562.52789699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98034754 eV
energy without entropy = -89.99494282 energy(sigma->0) = -89.98521264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.9969571E-03 (-0.8461046E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0492455 magnetization
Broyden mixing:
rms(total) = 0.22842E-02 rms(broyden)= 0.22841E-02
rms(prec ) = 0.29327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9449
6.6657 3.2632 2.4733 2.3012 1.0959 1.0959 1.3809 1.1324 1.1324 0.9596
0.9596 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3024.65211436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66629725
PAW double counting = 5664.10486607 -5602.65032652
entropy T*S EENTRO = 0.01458280
eigenvalues EBANDS = -562.48010689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98134450 eV
energy without entropy = -89.99592730 energy(sigma->0) = -89.98620543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4152893E-03 (-0.1249376E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0489644 magnetization
Broyden mixing:
rms(total) = 0.95554E-03 rms(broyden)= 0.95396E-03
rms(prec ) = 0.12577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9393
7.0456 3.7488 2.4832 2.3254 1.4623 1.0979 1.0979 1.0718 1.0718 1.0016
1.0016 0.9017 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3024.63409453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66488397
PAW double counting = 5665.65627088 -5604.20190332
entropy T*S EENTRO = 0.01452588
eigenvalues EBANDS = -562.49689982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98175979 eV
energy without entropy = -89.99628567 energy(sigma->0) = -89.98660175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8037718E-04 (-0.9518152E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0489133 magnetization
Broyden mixing:
rms(total) = 0.66337E-03 rms(broyden)= 0.66327E-03
rms(prec ) = 0.87011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9710
7.4886 3.9043 2.5875 2.2937 1.6849 1.1576 1.1576 1.1663 1.1663 1.0829
1.0829 1.0337 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3024.63470859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66488291
PAW double counting = 5666.09967172 -5604.64543340
entropy T*S EENTRO = 0.01454041
eigenvalues EBANDS = -562.49625037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98184016 eV
energy without entropy = -89.99638058 energy(sigma->0) = -89.98668697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.8193349E-04 (-0.1587901E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0487881 magnetization
Broyden mixing:
rms(total) = 0.35493E-03 rms(broyden)= 0.35443E-03
rms(prec ) = 0.47439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9879
7.6639 4.4750 2.6667 2.3788 2.1562 1.1166 1.1166 1.3452 1.1082 1.1082
0.9684 0.9684 0.9067 0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3024.64503948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66582304
PAW double counting = 5666.61215560 -5605.15807440
entropy T*S EENTRO = 0.01455378
eigenvalues EBANDS = -562.48679778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98192210 eV
energy without entropy = -89.99647588 energy(sigma->0) = -89.98677336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3294641E-04 (-0.4207233E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0488035 magnetization
Broyden mixing:
rms(total) = 0.30294E-03 rms(broyden)= 0.30290E-03
rms(prec ) = 0.37537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9830
7.7836 4.7239 2.7528 2.6209 2.0793 1.1492 1.1492 1.4945 1.0621 1.0621
1.1169 1.1169 0.9110 0.9110 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3024.63803810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66558598
PAW double counting = 5666.46761538 -5605.01343678
entropy T*S EENTRO = 0.01455414
eigenvalues EBANDS = -562.49369281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98195504 eV
energy without entropy = -89.99650918 energy(sigma->0) = -89.98680642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1323142E-04 (-0.2522583E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0488546 magnetization
Broyden mixing:
rms(total) = 0.13201E-03 rms(broyden)= 0.13188E-03
rms(prec ) = 0.16193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
7.8127 4.7995 2.8983 2.5342 1.8658 1.8658 1.1011 1.1011 1.0442 1.0442
1.1788 1.1788 1.1047 0.9892 0.9892 0.9134 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3024.62921997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66512771
PAW double counting = 5666.07425246 -5604.61993801
entropy T*S EENTRO = 0.01455121
eigenvalues EBANDS = -562.50219882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98196828 eV
energy without entropy = -89.99651948 energy(sigma->0) = -89.98681868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.4483232E-05 (-0.1280850E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0488546 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.38030595
-Hartree energ DENC = -3024.62552076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66490353
PAW double counting = 5665.79430658 -5604.33990941
entropy T*S EENTRO = 0.01454855
eigenvalues EBANDS = -562.50575840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98197276 eV
energy without entropy = -89.99652131 energy(sigma->0) = -89.98682228
--------------------------------------------------------------------------------------------------------
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 -79.5862 2 -79.4450 3 -79.7757 4 -79.9228 5 -93.1366
6 -93.0068 7 -93.1903 8 -92.5829 9 -39.6671 10 -39.6708
11 -39.5257 12 -39.4826 13 -39.8196 14 -39.7288 15 -39.5151
16 -39.1995 17 -39.5351 18 -44.2474
E-fermi : -5.6017 XC(G=0): -2.6168 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4602 2.00000
2 -23.9819 2.00000
3 -23.6337 2.00000
4 -23.2236 2.00000
5 -14.1859 2.00000
6 -13.3726 2.00000
7 -12.8048 2.00000
8 -11.5267 2.00000
9 -10.4880 2.00000
10 -10.0923 2.00000
11 -9.4117 2.00000
12 -9.2932 2.00000
13 -8.8980 2.00000
14 -8.8526 2.00000
15 -8.3060 2.00000
16 -8.1817 2.00000
17 -7.9344 2.00000
18 -7.2916 2.00000
19 -7.2433 2.00000
20 -6.9648 2.00000
21 -6.8539 2.00000
22 -6.2478 2.00005
23 -6.1969 2.00021
24 -6.0305 2.00976
25 -5.7660 1.99076
26 -0.0130 0.00000
27 0.2570 0.00000
28 0.3721 0.00000
29 0.6560 0.00000
30 0.8703 0.00000
31 1.1965 0.00000
32 1.3164 0.00000
33 1.5165 0.00000
34 1.6051 0.00000
35 1.7065 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4606 2.00000
2 -23.9825 2.00000
3 -23.6341 2.00000
4 -23.2241 2.00000
5 -14.1861 2.00000
6 -13.3730 2.00000
7 -12.8051 2.00000
8 -11.5274 2.00000
9 -10.4867 2.00000
10 -10.0934 2.00000
11 -9.4136 2.00000
12 -9.2934 2.00000
13 -8.8975 2.00000
14 -8.8525 2.00000
15 -8.3064 2.00000
16 -8.1825 2.00000
17 -7.9354 2.00000
18 -7.2922 2.00000
19 -7.2444 2.00000
20 -6.9670 2.00000
21 -6.8549 2.00000
22 -6.2493 2.00005
23 -6.1941 2.00023
24 -6.0322 2.00946
25 -5.7689 1.99758
26 0.1925 0.00000
27 0.2472 0.00000
28 0.3975 0.00000
29 0.6339 0.00000
30 0.7510 0.00000
31 0.9676 0.00000
32 1.2436 0.00000
33 1.4189 0.00000
34 1.5884 0.00000
35 1.7168 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4606 2.00000
2 -23.9824 2.00000
3 -23.6341 2.00000
4 -23.2242 2.00000
5 -14.1854 2.00000
6 -13.3729 2.00000
7 -12.8070 2.00000
8 -11.5271 2.00000
9 -10.4838 2.00000
10 -10.0930 2.00000
11 -9.4119 2.00000
12 -9.3023 2.00000
13 -8.8971 2.00000
14 -8.8515 2.00000
15 -8.3065 2.00000
16 -8.1847 2.00000
17 -7.9350 2.00000
18 -7.2940 2.00000
19 -7.2386 2.00000
20 -6.9641 2.00000
21 -6.8510 2.00000
22 -6.2435 2.00006
23 -6.1984 2.00020
24 -6.0399 2.00822
25 -5.7628 1.98307
26 -0.0103 0.00000
27 0.2998 0.00000
28 0.3482 0.00000
29 0.6610 0.00000
30 0.9738 0.00000
31 1.0297 0.00000
32 1.2090 0.00000
33 1.5531 0.00000
34 1.5996 0.00000
35 1.6417 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4607 2.00000
2 -23.9824 2.00000
3 -23.6341 2.00000
4 -23.2241 2.00000
5 -14.1862 2.00000
6 -13.3728 2.00000
7 -12.8052 2.00000
8 -11.5275 2.00000
9 -10.4877 2.00000
10 -10.0928 2.00000
11 -9.4124 2.00000
12 -9.2933 2.00000
13 -8.8989 2.00000
14 -8.8532 2.00000
15 -8.3057 2.00000
16 -8.1828 2.00000
17 -7.9357 2.00000
18 -7.2919 2.00000
19 -7.2446 2.00000
20 -6.9655 2.00000
21 -6.8537 2.00000
22 -6.2490 2.00005
23 -6.1985 2.00020
24 -6.0299 2.00987
25 -5.7672 1.99370
26 0.0953 0.00000
27 0.2426 0.00000
28 0.4026 0.00000
29 0.6062 0.00000
30 0.8034 0.00000
31 1.1738 0.00000
32 1.2742 0.00000
33 1.4618 0.00000
34 1.5728 0.00000
35 1.7037 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4606 2.00000
2 -23.9826 2.00000
3 -23.6340 2.00000
4 -23.2240 2.00000
5 -14.1854 2.00000
6 -13.3729 2.00000
7 -12.8070 2.00000
8 -11.5272 2.00000
9 -10.4823 2.00000
10 -10.0936 2.00000
11 -9.4134 2.00000
12 -9.3019 2.00000
13 -8.8962 2.00000
14 -8.8508 2.00000
15 -8.3062 2.00000
16 -8.1851 2.00000
17 -7.9355 2.00000
18 -7.2935 2.00000
19 -7.2385 2.00000
20 -6.9657 2.00000
21 -6.8513 2.00000
22 -6.2444 2.00005
23 -6.1949 2.00023
24 -6.0411 2.00804
25 -5.7652 1.98885
26 0.1237 0.00000
27 0.3264 0.00000
28 0.4206 0.00000
29 0.5922 0.00000
30 0.8012 0.00000
31 1.1314 0.00000
32 1.1751 0.00000
33 1.3683 0.00000
34 1.4625 0.00000
35 1.6308 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4605 2.00000
2 -23.9824 2.00000
3 -23.6342 2.00000
4 -23.2241 2.00000
5 -14.1854 2.00000
6 -13.3729 2.00000
7 -12.8071 2.00000
8 -11.5271 2.00000
9 -10.4832 2.00000
10 -10.0931 2.00000
11 -9.4122 2.00000
12 -9.3019 2.00000
13 -8.8976 2.00000
14 -8.8516 2.00000
15 -8.3055 2.00000
16 -8.1854 2.00000
17 -7.9353 2.00000
18 -7.2933 2.00000
19 -7.2390 2.00000
20 -6.9643 2.00000
21 -6.8502 2.00000
22 -6.2440 2.00005
23 -6.1993 2.00020
24 -6.0388 2.00839
25 -5.7634 1.98453
26 0.0315 0.00000
27 0.2609 0.00000
28 0.4542 0.00000
29 0.6855 0.00000
30 0.9115 0.00000
31 1.0597 0.00000
32 1.2757 0.00000
33 1.3989 0.00000
34 1.5194 0.00000
35 1.5608 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4607 2.00000
2 -23.9823 2.00000
3 -23.6340 2.00000
4 -23.2241 2.00000
5 -14.1862 2.00000
6 -13.3729 2.00000
7 -12.8052 2.00000
8 -11.5276 2.00000
9 -10.4862 2.00000
10 -10.0934 2.00000
11 -9.4139 2.00000
12 -9.2931 2.00000
13 -8.8979 2.00000
14 -8.8526 2.00000
15 -8.3056 2.00000
16 -8.1834 2.00000
17 -7.9359 2.00000
18 -7.2916 2.00000
19 -7.2446 2.00000
20 -6.9669 2.00000
21 -6.8538 2.00000
22 -6.2498 2.00005
23 -6.1947 2.00023
24 -6.0310 2.00967
25 -5.7696 1.99893
26 0.2258 0.00000
27 0.2561 0.00000
28 0.4737 0.00000
29 0.6426 0.00000
30 0.7972 0.00000
31 0.9646 0.00000
32 1.2150 0.00000
33 1.3653 0.00000
34 1.5644 0.00000
35 1.6520 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4602 2.00000
2 -23.9820 2.00000
3 -23.6337 2.00000
4 -23.2237 2.00000
5 -14.1852 2.00000
6 -13.3727 2.00000
7 -12.8067 2.00000
8 -11.5270 2.00000
9 -10.4815 2.00000
10 -10.0933 2.00000
11 -9.4134 2.00000
12 -9.3013 2.00000
13 -8.8964 2.00000
14 -8.8506 2.00000
15 -8.3050 2.00000
16 -8.1855 2.00000
17 -7.9355 2.00000
18 -7.2924 2.00000
19 -7.2383 2.00000
20 -6.9650 2.00000
21 -6.8499 2.00000
22 -6.2443 2.00005
23 -6.1951 2.00022
24 -6.0395 2.00828
25 -5.7651 1.98875
26 0.1475 0.00000
27 0.2904 0.00000
28 0.4782 0.00000
29 0.6174 0.00000
30 0.9080 0.00000
31 1.1572 0.00000
32 1.2564 0.00000
33 1.3478 0.00000
34 1.4004 0.00000
35 1.6730 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
13.661 -16.737 -0.051 -0.023 0.010 0.064 0.028 -0.012
-16.737 20.536 0.065 0.029 -0.012 -0.082 -0.036 0.016
-0.051 0.065 -10.241 0.013 -0.039 12.649 -0.018 0.053
-0.023 0.029 0.013 -10.234 0.061 -0.018 12.640 -0.081
0.010 -0.012 -0.039 0.061 -10.314 0.053 -0.081 12.746
0.064 -0.082 12.649 -0.018 0.053 -15.542 0.024 -0.071
0.028 -0.036 -0.018 12.640 -0.081 0.024 -15.529 0.110
-0.012 0.016 0.053 -0.081 12.746 -0.071 0.110 -15.672
total augmentation occupancy for first ion, spin component: 1
2.997 0.565 0.178 0.076 -0.034 0.072 0.031 -0.014
0.565 0.139 0.167 0.073 -0.032 0.033 0.014 -0.006
0.178 0.167 2.282 -0.030 0.076 0.294 -0.019 0.054
0.076 0.073 -0.030 2.287 -0.115 -0.019 0.287 -0.083
-0.034 -0.032 0.076 -0.115 2.425 0.054 -0.083 0.393
0.072 0.033 0.294 -0.019 0.054 0.042 -0.006 0.015
0.031 0.014 -0.019 0.287 -0.083 -0.006 0.042 -0.023
-0.014 -0.006 0.054 -0.083 0.393 0.015 -0.023 0.072
------------------------ 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 -66.86948 1241.37811 -120.13045 -66.74726 -97.88738 -685.15112
Hartree 708.81784 1620.12144 695.69825 -36.73963 -53.12488 -489.53329
E(xc) -204.46834 -203.48288 -204.54265 -0.06903 -0.22759 -0.50259
Local -1230.70295 -3402.39828 -1170.93327 96.12419 142.25634 1162.70596
n-local 15.07488 15.61486 16.51643 -1.41867 0.34330 0.92168
augment 7.95563 5.93275 8.08400 0.63606 0.44955 0.34577
Kinetic 760.38061 711.65878 766.19995 9.08721 7.35512 9.59907
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2787520 -3.6421746 -1.5746874 0.8728604 -0.8355336 -1.6145088
in kB -3.6509648 -5.8354096 -2.5229285 1.3984771 -1.3386730 -2.5867293
external PRESSURE = -4.0031010 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
-----------------------------------------------------------------------------------------------
-.470E+02 0.202E+03 0.678E+02 0.510E+02 -.223E+03 -.770E+02 -.399E+01 0.209E+02 0.928E+01 -.492E-04 -.475E-03 -.143E-03
-.501E+02 -.371E+02 0.141E+03 0.372E+02 0.344E+02 -.149E+03 0.128E+02 0.298E+01 0.780E+01 0.985E-04 0.629E-04 -.262E-03
0.484E+02 0.704E+02 -.169E+03 -.386E+02 -.757E+02 0.182E+03 -.988E+01 0.531E+01 -.132E+02 -.499E-03 0.108E-03 0.413E-04
0.454E+02 -.135E+03 -.963E+01 -.213E+02 0.117E+03 -.206E+00 -.241E+02 0.175E+02 0.103E+02 -.768E-03 0.810E-03 0.376E-03
0.116E+03 0.142E+03 -.112E+02 -.118E+03 -.145E+03 0.112E+02 0.226E+01 0.258E+01 -.240E-01 0.276E-04 -.400E-03 -.315E-03
-.173E+03 0.612E+02 0.428E+02 0.176E+03 -.616E+02 -.428E+02 -.354E+01 0.392E+00 0.549E-01 -.152E-03 -.294E-04 -.108E-03
0.109E+03 -.659E+02 -.149E+03 -.111E+03 0.676E+02 0.152E+03 0.196E+01 -.152E+01 -.228E+01 -.611E-03 -.780E-04 0.860E-03
-.530E+02 -.144E+03 0.570E+02 0.566E+02 0.149E+03 -.597E+02 -.370E+01 -.572E+01 0.259E+01 0.126E-03 0.908E-04 -.252E-03
0.945E+01 0.423E+02 -.294E+02 -.946E+01 -.450E+02 0.313E+02 -.213E-01 0.250E+01 -.201E+01 -.270E-04 -.519E-04 -.396E-04
0.457E+02 0.161E+02 0.266E+02 -.481E+02 -.161E+02 -.284E+02 0.245E+01 -.104E-01 0.195E+01 -.655E-05 -.335E-04 -.114E-06
-.326E+02 0.218E+02 0.390E+02 0.339E+02 -.230E+02 -.414E+02 -.140E+01 0.125E+01 0.255E+01 0.174E-04 -.379E-04 -.141E-04
-.463E+02 0.375E+01 -.278E+02 0.483E+02 -.344E+01 0.300E+02 -.201E+01 -.326E+00 -.232E+01 0.369E-04 -.119E-04 -.129E-04
0.506E+02 -.901E+01 -.141E+02 -.538E+02 0.918E+01 0.142E+02 0.315E+01 -.211E+00 -.101E-01 0.136E-04 0.704E-05 0.456E-04
-.690E+01 -.188E+02 -.488E+02 0.819E+01 0.197E+02 0.516E+02 -.132E+01 -.990E+00 -.275E+01 -.666E-04 0.220E-04 0.195E-04
0.209E+02 -.371E+02 0.253E+02 -.231E+02 0.385E+02 -.259E+02 0.235E+01 -.162E+01 0.359E+00 0.221E-04 0.110E-03 -.597E-04
-.208E+02 -.231E+02 0.392E+02 0.226E+02 0.241E+02 -.425E+02 -.122E+01 -.863E+00 0.284E+01 0.406E-05 0.452E-04 -.164E-04
-.349E+02 -.288E+02 -.224E+02 0.366E+02 0.298E+02 0.249E+02 -.167E+01 -.102E+01 -.245E+01 0.430E-05 0.551E-04 -.343E-04
0.441E+02 -.947E+02 0.275E+02 -.471E+02 0.102E+03 -.305E+02 0.264E+01 -.741E+01 0.316E+01 -.279E-03 0.758E-03 -.266E-03
-----------------------------------------------------------------------------------------------
0.253E+02 -.337E+02 -.159E+02 0.568E-13 -.185E-12 -.782E-13 -.253E+02 0.337E+02 0.158E+02 -.211E-02 0.951E-03 -.179E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67708 2.27886 4.82871 -0.005307 0.152684 0.076794
5.20593 4.78824 4.02020 -0.133826 0.312796 -0.088574
3.27963 3.65422 6.71296 -0.063603 -0.025853 0.057574
3.39255 6.08895 5.76797 -0.025579 -0.335713 0.461764
3.30541 2.32977 5.73573 0.015865 0.003212 0.005150
5.86531 3.33526 4.38106 0.040366 0.028273 0.023096
2.77989 5.18007 7.01234 0.063680 0.170648 -0.134313
5.23189 6.45107 4.04635 -0.107609 -0.119792 -0.081923
3.30678 1.16351 6.65077 -0.023862 -0.134600 -0.049878
2.12822 2.33762 4.81501 0.041943 0.008762 0.081376
6.52611 2.74887 3.17901 -0.065672 0.053294 0.054994
6.84316 3.49554 5.50640 -0.093939 -0.009241 -0.084150
1.29447 5.28065 7.01973 -0.052345 -0.038116 0.046421
3.38283 5.63207 8.29220 -0.040650 -0.088513 0.070649
3.95987 7.25762 3.94398 0.141734 -0.202602 -0.182829
5.82442 6.83562 2.76236 0.562714 0.075959 -0.399949
6.02837 6.93337 5.20478 0.050408 0.048732 -0.005512
3.06894 6.93385 5.43102 -0.304319 0.100072 0.149309
-----------------------------------------------------------------------------------
total drift: 0.012986 0.022002 -0.009362
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9819727591 eV
energy without entropy= -89.9965213132 energy(sigma->0) = -89.98682228
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.964 0.006 4.209
2 1.231 2.974 0.004 4.210
3 1.234 2.980 0.005 4.219
4 1.243 2.967 0.009 4.219
5 0.672 0.954 0.304 1.931
6 0.669 0.952 0.305 1.926
7 0.674 0.962 0.301 1.937
8 0.680 0.961 0.208 1.849
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.156 0.001 0.000 0.156
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.294
User time (sec): 159.478
System time (sec): 0.816
Elapsed time (sec): 160.494
Maximum memory used (kb): 885392.
Average memory used (kb): N/A
Minor page faults: 170229
Major page faults: 0
Voluntary context switches: 4672