iterations/neb0_image05_iter30_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:51:51
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 0.469 0.226 0.483- 5 1.64 6 1.65
2 0.538 0.475 0.399- 6 1.68 8 1.70
3 0.332 0.376 0.661- 7 1.63 5 1.66
4 0.341 0.623 0.572- 18 1.09 7 1.61
5 0.333 0.235 0.574- 10 1.49 9 1.50 1 1.64 3 1.66
6 0.595 0.323 0.438- 12 1.51 11 1.52 1 1.65 2 1.68
7 0.283 0.529 0.689- 14 1.46 13 1.46 4 1.61 3 1.63
8 0.506 0.641 0.421- 17 1.47 16 1.49 2 1.70
9 0.331 0.114 0.663- 5 1.50
10 0.216 0.232 0.481- 5 1.49
11 0.664 0.245 0.328- 6 1.52
12 0.693 0.329 0.553- 6 1.51
13 0.137 0.521 0.702- 7 1.46
14 0.339 0.559 0.821- 7 1.46
15 0.368 0.773 0.424-
16 0.543 0.685 0.284- 8 1.49
17 0.591 0.680 0.534- 8 1.47
18 0.330 0.709 0.505- 4 1.09
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)
0.469432040 0.225757940 0.483472250
0.537825180 0.475289160 0.398967560
0.332419830 0.376286770 0.660531430
0.340939790 0.623162320 0.571915470
0.332565720 0.234534950 0.573898610
0.595208270 0.322853590 0.438387980
0.282988260 0.528769760 0.689386830
0.505551040 0.640531110 0.420910250
0.330800040 0.113786950 0.662809760
0.215926270 0.232390970 0.481176980
0.663990310 0.244521730 0.327930190
0.693319420 0.329348170 0.552611430
0.137334170 0.520837580 0.701747850
0.339199440 0.559052070 0.820706600
0.368018760 0.772542070 0.424030900
0.542710860 0.684556930 0.283932460
0.591383890 0.679774600 0.533525270
0.330472830 0.708521290 0.505116160
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)
0.46943204 0.22575794 0.48347225
0.53782518 0.47528916 0.39896756
0.33241983 0.37628677 0.66053143
0.34093979 0.62316232 0.57191547
0.33256572 0.23453495 0.57389861
0.59520827 0.32285359 0.43838798
0.28298826 0.52876976 0.68938683
0.50555104 0.64053111 0.42091025
0.33080004 0.11378695 0.66280976
0.21592627 0.23239097 0.48117698
0.66399031 0.24452173 0.32793019
0.69331942 0.32934817 0.55261143
0.13733417 0.52083758 0.70174785
0.33919944 0.55905207 0.82070660
0.36801876 0.77254207 0.42403090
0.54271086 0.68455693 0.28393246
0.59138389 0.67977460 0.53352527
0.33047283 0.70852129 0.50511616
position of ions in cartesian coordinates (Angst):
4.69432040 2.25757940 4.83472250
5.37825180 4.75289160 3.98967560
3.32419830 3.76286770 6.60531430
3.40939790 6.23162320 5.71915470
3.32565720 2.34534950 5.73898610
5.95208270 3.22853590 4.38387980
2.82988260 5.28769760 6.89386830
5.05551040 6.40531110 4.20910250
3.30800040 1.13786950 6.62809760
2.15926270 2.32390970 4.81176980
6.63990310 2.44521730 3.27930190
6.93319420 3.29348170 5.52611430
1.37334170 5.20837580 7.01747850
3.39199440 5.59052070 8.20706600
3.68018760 7.72542070 4.24030900
5.42710860 6.84556930 2.83932460
5.91383890 6.79774600 5.33525270
3.30472830 7.08521290 5.05116160
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4065 (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) : 0.3682353E+03 (-0.1429139E+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 = 1052.21988218
-Hartree energ DENC = -2850.30839364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21583648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00510444
eigenvalues EBANDS = -266.61175479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.23528377 eV
energy without entropy = 368.24038822 energy(sigma->0) = 368.23698525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3637783E+03 (-0.3526593E+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 = 1052.21988218
-Hartree energ DENC = -2850.30839364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21583648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00363907
eigenvalues EBANDS = -630.39884231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.45693976 eV
energy without entropy = 4.45330070 energy(sigma->0) = 4.45572674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9749602E+02 (-0.9707574E+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 = 1052.21988218
-Hartree energ DENC = -2850.30839364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21583648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01238464
eigenvalues EBANDS = -727.90360909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.03908144 eV
energy without entropy = -93.05146608 energy(sigma->0) = -93.04320965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4878837E+01 (-0.4863181E+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 = 1052.21988218
-Hartree energ DENC = -2850.30839364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21583648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160863
eigenvalues EBANDS = -732.78166980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.91791816 eV
energy without entropy = -97.92952679 energy(sigma->0) = -97.92178771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1030654E+00 (-0.1030204E+00)
number of electron 50.0000008 magnetization
augmentation part 2.6745892 magnetization
Broyden mixing:
rms(total) = 0.21831E+01 rms(broyden)= 0.21822E+01
rms(prec ) = 0.26931E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -2850.30839364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21583648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160703
eigenvalues EBANDS = -732.88473363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.02098359 eV
energy without entropy = -98.03259062 energy(sigma->0) = -98.02485260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8417352E+01 (-0.3049268E+01)
number of electron 50.0000008 magnetization
augmentation part 2.0953538 magnetization
Broyden mixing:
rms(total) = 0.11268E+01 rms(broyden)= 0.11264E+01
rms(prec ) = 0.12579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -2951.29547716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.78361276
PAW double counting = 3037.85492805 -2976.17963895
entropy T*S EENTRO = 0.02009820
eigenvalues EBANDS = -628.64218821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60363194 eV
energy without entropy = -89.62373014 energy(sigma->0) = -89.61033134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7809722E+00 (-0.1688729E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0152727 magnetization
Broyden mixing:
rms(total) = 0.47565E+00 rms(broyden)= 0.47560E+00
rms(prec ) = 0.58237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
1.1085 1.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -2974.20052408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63742129
PAW double counting = 4515.43036529 -4453.82363821
entropy T*S EENTRO = 0.02722810
eigenvalues EBANDS = -606.74854552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.82265978 eV
energy without entropy = -88.84988787 energy(sigma->0) = -88.83173581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3708756E+00 (-0.6187663E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0363060 magnetization
Broyden mixing:
rms(total) = 0.16968E+00 rms(broyden)= 0.16964E+00
rms(prec ) = 0.23343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
2.0695 1.0846 1.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -2989.28235804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84204923
PAW double counting = 5190.39324511 -5128.78255569
entropy T*S EENTRO = 0.02820370
eigenvalues EBANDS = -592.50540186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.45178418 eV
energy without entropy = -88.47998788 energy(sigma->0) = -88.46118541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8394306E-01 (-0.1193049E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0371578 magnetization
Broyden mixing:
rms(total) = 0.58898E-01 rms(broyden)= 0.58844E-01
rms(prec ) = 0.10766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
2.2649 1.1091 1.1091 0.8304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3003.76722227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72264336
PAW double counting = 5427.27360957 -5365.71537775
entropy T*S EENTRO = 0.02769774
eigenvalues EBANDS = -578.76422512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36784111 eV
energy without entropy = -88.39553885 energy(sigma->0) = -88.37707369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1381972E-01 (-0.3307466E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0312273 magnetization
Broyden mixing:
rms(total) = 0.36148E-01 rms(broyden)= 0.36131E-01
rms(prec ) = 0.70864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
2.2592 1.4609 0.9587 0.9587 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3009.49721451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00112652
PAW double counting = 5483.23313112 -5421.68799892
entropy T*S EENTRO = 0.02720618
eigenvalues EBANDS = -573.28530516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35402140 eV
energy without entropy = -88.38122758 energy(sigma->0) = -88.36309012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1449644E-02 (-0.1292569E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0306783 magnetization
Broyden mixing:
rms(total) = 0.20411E-01 rms(broyden)= 0.20403E-01
rms(prec ) = 0.47982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.3021 2.3021 1.0478 1.0478 0.7834 0.7834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3012.94656803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09568811
PAW double counting = 5466.21348793 -5404.65784024
entropy T*S EENTRO = 0.02720748
eigenvalues EBANDS = -569.93958038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35257175 eV
energy without entropy = -88.37977923 energy(sigma->0) = -88.36164091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.2633473E-02 (-0.5442610E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0322425 magnetization
Broyden mixing:
rms(total) = 0.14203E-01 rms(broyden)= 0.14201E-01
rms(prec ) = 0.30915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
2.4921 2.4921 1.0843 1.0843 0.8541 0.9300 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3016.69712292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18316982
PAW double counting = 5444.95887408 -5383.38704451
entropy T*S EENTRO = 0.02708844
eigenvalues EBANDS = -566.29520350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35520523 eV
energy without entropy = -88.38229366 energy(sigma->0) = -88.36423470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.3622310E-02 (-0.2100104E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0314138 magnetization
Broyden mixing:
rms(total) = 0.80488E-02 rms(broyden)= 0.80454E-02
rms(prec ) = 0.18348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
3.3016 2.4967 1.8480 0.9795 0.9893 0.9893 0.8765 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3019.07341592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22810254
PAW double counting = 5438.46874424 -5376.88832413
entropy T*S EENTRO = 0.02708735
eigenvalues EBANDS = -563.97605499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35882754 eV
energy without entropy = -88.38591488 energy(sigma->0) = -88.36785665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4387579E-02 (-0.2200867E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0314064 magnetization
Broyden mixing:
rms(total) = 0.99465E-02 rms(broyden)= 0.99421E-02
rms(prec ) = 0.14624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
3.2983 2.6010 1.5900 1.1059 1.1059 1.1265 1.1265 0.8211 0.8211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3020.65338613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24379168
PAW double counting = 5438.11568896 -5376.52813756
entropy T*S EENTRO = 0.02693701
eigenvalues EBANDS = -562.42314245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36321511 eV
energy without entropy = -88.39015212 energy(sigma->0) = -88.37219412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1923935E-02 (-0.1327097E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0317910 magnetization
Broyden mixing:
rms(total) = 0.45726E-02 rms(broyden)= 0.45666E-02
rms(prec ) = 0.77605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
4.2271 2.5885 2.1265 1.0440 1.0440 1.0995 1.0995 0.8834 0.7977 0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3020.96441352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24008963
PAW double counting = 5434.13219130 -5372.54408578
entropy T*S EENTRO = 0.02697482
eigenvalues EBANDS = -562.11092886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36513905 eV
energy without entropy = -88.39211386 energy(sigma->0) = -88.37413065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.1386591E-02 (-0.4082040E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0314302 magnetization
Broyden mixing:
rms(total) = 0.30101E-02 rms(broyden)= 0.30087E-02
rms(prec ) = 0.51313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
5.3688 2.6470 2.3235 1.5207 0.9689 0.9689 1.0343 1.0343 0.8952 0.7956
0.7956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3021.30513130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24663706
PAW double counting = 5437.15099009 -5375.56410364
entropy T*S EENTRO = 0.02690463
eigenvalues EBANDS = -561.77685585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36652564 eV
energy without entropy = -88.39343027 energy(sigma->0) = -88.37549385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.1316388E-02 (-0.2166212E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0310861 magnetization
Broyden mixing:
rms(total) = 0.18977E-02 rms(broyden)= 0.18964E-02
rms(prec ) = 0.31397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6843
5.8724 2.7767 2.3516 1.4510 1.1508 1.0805 1.0805 0.9483 0.8096 0.8096
0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3021.49635203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24675772
PAW double counting = 5437.34003005 -5375.75419825
entropy T*S EENTRO = 0.02689091
eigenvalues EBANDS = -561.58600379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36784203 eV
energy without entropy = -88.39473294 energy(sigma->0) = -88.37680567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 746
total energy-change (2. order) :-0.7938048E-03 (-0.9356017E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0312979 magnetization
Broyden mixing:
rms(total) = 0.90832E-03 rms(broyden)= 0.90715E-03
rms(prec ) = 0.16631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7761
6.7591 3.0774 2.4450 2.1236 0.9766 0.9766 1.1133 1.1133 0.8078 0.8078
0.9363 0.9760 0.9760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3021.47028041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24226214
PAW double counting = 5436.88382967 -5375.29754440
entropy T*S EENTRO = 0.02689123
eigenvalues EBANDS = -561.60882744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36863583 eV
energy without entropy = -88.39552706 energy(sigma->0) = -88.37759958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.4039711E-03 (-0.3887342E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0314296 magnetization
Broyden mixing:
rms(total) = 0.76863E-03 rms(broyden)= 0.76828E-03
rms(prec ) = 0.11576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8379
7.2974 3.5687 2.4920 2.3564 1.3070 1.1263 1.1263 1.0579 1.0579 0.8846
0.8034 0.8034 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3021.43333977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23942943
PAW double counting = 5436.41794235 -5374.83148949
entropy T*S EENTRO = 0.02688025
eigenvalues EBANDS = -561.64349595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36903980 eV
energy without entropy = -88.39592006 energy(sigma->0) = -88.37799989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.1883281E-03 (-0.2370728E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0314412 magnetization
Broyden mixing:
rms(total) = 0.55390E-03 rms(broyden)= 0.55362E-03
rms(prec ) = 0.75184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8623
7.5221 4.0273 2.6178 2.2798 1.8157 0.9574 0.9574 1.0724 1.0724 1.0628
1.0628 0.9790 0.9049 0.8012 0.8012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3021.42427249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23907292
PAW double counting = 5436.67604170 -5375.08956353
entropy T*S EENTRO = 0.02686748
eigenvalues EBANDS = -561.65240758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36922813 eV
energy without entropy = -88.39609561 energy(sigma->0) = -88.37818396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.6967978E-04 (-0.9546428E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0313137 magnetization
Broyden mixing:
rms(total) = 0.26051E-03 rms(broyden)= 0.26017E-03
rms(prec ) = 0.35929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
7.6803 4.3885 2.5905 2.5905 1.7620 1.7620 0.9614 0.9614 1.1270 1.1270
1.0555 1.0555 0.9320 0.8978 0.8043 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3021.43628264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24027025
PAW double counting = 5437.38021383 -5375.79396287
entropy T*S EENTRO = 0.02686738
eigenvalues EBANDS = -561.64143713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36929781 eV
energy without entropy = -88.39616519 energy(sigma->0) = -88.37825361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3480481E-04 (-0.5891502E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0312995 magnetization
Broyden mixing:
rms(total) = 0.20960E-03 rms(broyden)= 0.20944E-03
rms(prec ) = 0.27049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9073
7.8145 4.8093 2.7854 2.5761 2.0068 1.6805 0.9760 0.9760 1.1053 1.1053
1.0628 1.0628 0.9818 0.9818 0.8905 0.8050 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3021.42909037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23992033
PAW double counting = 5437.11500828 -5375.52872930
entropy T*S EENTRO = 0.02686800
eigenvalues EBANDS = -561.64834292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36933262 eV
energy without entropy = -88.39620061 energy(sigma->0) = -88.37828862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6584265E-05 (-0.1216496E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0312995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.21988218
-Hartree energ DENC = -3021.42740666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23989456
PAW double counting = 5437.04850967 -5375.46222374
entropy T*S EENTRO = 0.02686721
eigenvalues EBANDS = -561.65001361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.36933920 eV
energy without entropy = -88.39620641 energy(sigma->0) = -88.37829494
--------------------------------------------------------------------------------------------------------
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 -79.5247 2 -79.6477 3 -79.5194 4 -79.9628 5 -93.0786
6 -93.2213 7 -92.9181 8 -93.8064 9 -39.6120 10 -39.5433
11 -39.5766 12 -39.4720 13 -39.6641 14 -39.5391 15 -39.4283
16 -39.8567 17 -40.0748 18 -42.6256
E-fermi : -5.6316 XC(G=0): -2.6095 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2384 2.00000
2 -23.8424 2.00000
3 -23.4698 2.00000
4 -23.1387 2.00000
5 -14.5244 2.00000
6 -13.4538 2.00000
7 -13.1099 2.00000
8 -11.5166 2.00000
9 -10.4642 2.00000
10 -9.9787 2.00000
11 -9.2858 2.00000
12 -9.2366 2.00000
13 -9.0145 2.00000
14 -8.7801 2.00000
15 -8.3896 2.00000
16 -8.1571 2.00000
17 -7.8998 2.00000
18 -7.3175 2.00000
19 -7.1393 2.00000
20 -7.0314 2.00000
21 -6.9372 2.00000
22 -6.2491 2.00011
23 -6.0490 2.01195
24 -5.7980 1.99566
25 -5.7891 1.97372
26 -1.2135 -0.00000
27 -0.0041 0.00000
28 0.5182 0.00000
29 0.5756 0.00000
30 0.6411 0.00000
31 1.0855 0.00000
32 1.2922 0.00000
33 1.5160 0.00000
34 1.6067 0.00000
35 1.6599 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2388 2.00000
2 -23.8429 2.00000
3 -23.4703 2.00000
4 -23.1392 2.00000
5 -14.5246 2.00000
6 -13.4541 2.00000
7 -13.1102 2.00000
8 -11.5173 2.00000
9 -10.4629 2.00000
10 -9.9798 2.00000
11 -9.2864 2.00000
12 -9.2378 2.00000
13 -9.0150 2.00000
14 -8.7796 2.00000
15 -8.3899 2.00000
16 -8.1575 2.00000
17 -7.9014 2.00000
18 -7.3182 2.00000
19 -7.1402 2.00000
20 -7.0327 2.00000
21 -6.9383 2.00000
22 -6.2504 2.00011
23 -6.0449 2.01282
24 -5.8042 2.00884
25 -5.7906 1.97755
26 -1.2048 -0.00000
27 0.1081 0.00000
28 0.5224 0.00000
29 0.5904 0.00000
30 0.6699 0.00000
31 0.9691 0.00000
32 1.0805 0.00000
33 1.3881 0.00000
34 1.5442 0.00000
35 1.6824 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2389 2.00000
2 -23.8428 2.00000
3 -23.4704 2.00000
4 -23.1393 2.00000
5 -14.5235 2.00000
6 -13.4557 2.00000
7 -13.1112 2.00000
8 -11.5156 2.00000
9 -10.4590 2.00000
10 -9.9785 2.00000
11 -9.2893 2.00000
12 -9.2471 2.00000
13 -9.0138 2.00000
14 -8.7802 2.00000
15 -8.3906 2.00000
16 -8.1606 2.00000
17 -7.8986 2.00000
18 -7.3176 2.00000
19 -7.1317 2.00000
20 -7.0260 2.00000
21 -6.9344 2.00000
22 -6.2458 2.00012
23 -6.0564 2.01049
24 -5.8081 2.01649
25 -5.7910 1.97870
26 -1.1979 -0.00000
27 0.0090 0.00000
28 0.4403 0.00000
29 0.5847 0.00000
30 0.9859 0.00000
31 1.0556 0.00000
32 1.1335 0.00000
33 1.2672 0.00000
34 1.4462 0.00000
35 1.6223 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2389 2.00000
2 -23.8428 2.00000
3 -23.4704 2.00000
4 -23.1392 2.00000
5 -14.5246 2.00000
6 -13.4540 2.00000
7 -13.1101 2.00000
8 -11.5171 2.00000
9 -10.4640 2.00000
10 -9.9791 2.00000
11 -9.2864 2.00000
12 -9.2369 2.00000
13 -9.0164 2.00000
14 -8.7805 2.00000
15 -8.3888 2.00000
16 -8.1583 2.00000
17 -7.9007 2.00000
18 -7.3180 2.00000
19 -7.1407 2.00000
20 -7.0322 2.00000
21 -6.9373 2.00000
22 -6.2503 2.00011
23 -6.0509 2.01157
24 -5.7996 1.99924
25 -5.7874 1.96895
26 -1.2120 -0.00000
27 0.0704 0.00000
28 0.4926 0.00000
29 0.5910 0.00000
30 0.7830 0.00000
31 0.9000 0.00000
32 1.2510 0.00000
33 1.2973 0.00000
34 1.6281 0.00000
35 1.7243 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2388 2.00000
2 -23.8428 2.00000
3 -23.4703 2.00000
4 -23.1392 2.00000
5 -14.5235 2.00000
6 -13.4557 2.00000
7 -13.1112 2.00000
8 -11.5157 2.00000
9 -10.4575 2.00000
10 -9.9791 2.00000
11 -9.2891 2.00000
12 -9.2481 2.00000
13 -9.0137 2.00000
14 -8.7791 2.00000
15 -8.3905 2.00000
16 -8.1604 2.00000
17 -7.8996 2.00000
18 -7.3173 2.00000
19 -7.1319 2.00000
20 -7.0263 2.00000
21 -6.9348 2.00000
22 -6.2463 2.00012
23 -6.0516 2.01142
24 -5.8106 2.02099
25 -5.7948 1.98805
26 -1.1911 -0.00000
27 0.1130 0.00000
28 0.5075 0.00000
29 0.6476 0.00000
30 0.8325 0.00000
31 0.9632 0.00000
32 1.1658 0.00000
33 1.2581 0.00000
34 1.3651 0.00000
35 1.5224 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2388 2.00000
2 -23.8429 2.00000
3 -23.4704 2.00000
4 -23.1392 2.00000
5 -14.5235 2.00000
6 -13.4556 2.00000
7 -13.1112 2.00000
8 -11.5156 2.00000
9 -10.4587 2.00000
10 -9.9784 2.00000
11 -9.2894 2.00000
12 -9.2470 2.00000
13 -9.0152 2.00000
14 -8.7800 2.00000
15 -8.3893 2.00000
16 -8.1613 2.00000
17 -7.8984 2.00000
18 -7.3173 2.00000
19 -7.1323 2.00000
20 -7.0259 2.00000
21 -6.9335 2.00000
22 -6.2463 2.00012
23 -6.0575 2.01028
24 -5.8060 2.01245
25 -5.7917 1.98044
26 -1.1986 -0.00000
27 0.0524 0.00000
28 0.5511 0.00000
29 0.6200 0.00000
30 0.9354 0.00000
31 0.9486 0.00000
32 1.1463 0.00000
33 1.2648 0.00000
34 1.3691 0.00000
35 1.5847 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2389 2.00000
2 -23.8428 2.00000
3 -23.4703 2.00000
4 -23.1392 2.00000
5 -14.5246 2.00000
6 -13.4541 2.00000
7 -13.1101 2.00000
8 -11.5173 2.00000
9 -10.4625 2.00000
10 -9.9798 2.00000
11 -9.2866 2.00000
12 -9.2376 2.00000
13 -9.0164 2.00000
14 -8.7792 2.00000
15 -8.3887 2.00000
16 -8.1582 2.00000
17 -7.9015 2.00000
18 -7.3179 2.00000
19 -7.1407 2.00000
20 -7.0325 2.00000
21 -6.9377 2.00000
22 -6.2507 2.00011
23 -6.0461 2.01255
24 -5.8052 2.01088
25 -5.7881 1.97093
26 -1.2049 -0.00000
27 0.1461 0.00000
28 0.5476 0.00000
29 0.5973 0.00000
30 0.7895 0.00000
31 0.9826 0.00000
32 1.1887 0.00000
33 1.2924 0.00000
34 1.3998 0.00000
35 1.5636 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.8424 2.00000
3 -23.4700 2.00000
4 -23.1388 2.00000
5 -14.5233 2.00000
6 -13.4555 2.00000
7 -13.1109 2.00000
8 -11.5154 2.00000
9 -10.4569 2.00000
10 -9.9787 2.00000
11 -9.2890 2.00000
12 -9.2476 2.00000
13 -9.0149 2.00000
14 -8.7786 2.00000
15 -8.3890 2.00000
16 -8.1608 2.00000
17 -7.8991 2.00000
18 -7.3166 2.00000
19 -7.1318 2.00000
20 -7.0254 2.00000
21 -6.9336 2.00000
22 -6.2461 2.00012
23 -6.0525 2.01125
24 -5.8084 2.01705
25 -5.7943 1.98679
26 -1.1927 -0.00000
27 0.1395 0.00000
28 0.5503 0.00000
29 0.6719 0.00000
30 0.8966 0.00000
31 1.0257 0.00000
32 1.2113 0.00000
33 1.2473 0.00000
34 1.2988 0.00000
35 1.5819 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
13.652 -16.725 -0.049 -0.022 0.007 0.062 0.028 -0.008
-16.725 20.520 0.063 0.028 -0.009 -0.079 -0.036 0.011
-0.049 0.063 -10.222 0.012 -0.037 12.623 -0.017 0.050
-0.022 0.028 0.012 -10.222 0.062 -0.017 12.622 -0.082
0.007 -0.009 -0.037 0.062 -10.305 0.050 -0.082 12.734
0.062 -0.079 12.623 -0.017 0.050 -15.506 0.022 -0.067
0.028 -0.036 -0.017 12.622 -0.082 0.022 -15.504 0.111
-0.008 0.011 0.050 -0.082 12.734 -0.067 0.111 -15.654
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.170 0.076 -0.024 0.069 0.031 -0.010
0.567 0.140 0.162 0.071 -0.021 0.032 0.014 -0.004
0.170 0.162 2.271 -0.022 0.068 0.287 -0.017 0.051
0.076 0.071 -0.022 2.287 -0.119 -0.016 0.288 -0.084
-0.024 -0.021 0.068 -0.119 2.441 0.051 -0.084 0.401
0.069 0.032 0.287 -0.016 0.051 0.041 -0.005 0.014
0.031 0.014 -0.017 0.288 -0.084 -0.005 0.042 -0.023
-0.010 -0.004 0.051 -0.084 0.401 0.014 -0.023 0.074
------------------------ 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 -47.99657 1284.44129 -184.22698 -91.50525 -96.43154 -695.00982
Hartree 718.37341 1680.91468 622.13651 -59.58000 -47.35160 -477.48462
E(xc) -203.75759 -202.71586 -203.88873 -0.16447 -0.34643 -0.67520
Local -1254.09894 -3514.94289 -1028.43575 147.68445 135.15130 1155.10885
n-local 13.33051 14.13897 17.78491 -0.37469 0.14420 1.23297
augment 7.87752 6.28651 7.60414 0.44377 0.30285 0.52209
Kinetic 754.77963 716.65793 759.69047 7.59416 6.84366 16.33013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9589731 -7.6863253 -1.8023807 4.0979664 -1.6875513 0.0243971
in kB -6.3429770 -12.3148562 -2.8877335 6.5656689 -2.7037564 0.0390884
external PRESSURE = -7.1818555 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
-----------------------------------------------------------------------------------------------
-.397E+02 0.195E+03 0.657E+02 0.425E+02 -.215E+03 -.748E+02 -.264E+01 0.204E+02 0.904E+01 -.239E-03 -.219E-03 0.117E-03
-.802E+02 -.364E+02 0.145E+03 0.772E+02 0.362E+02 -.157E+03 0.275E+01 0.196E+00 0.124E+02 -.959E-04 0.879E-03 -.620E-03
0.484E+02 0.657E+02 -.157E+03 -.386E+02 -.695E+02 0.168E+03 -.964E+01 0.257E+01 -.114E+02 -.162E-03 0.250E-03 0.193E-03
0.629E+02 -.139E+03 -.198E+02 -.522E+02 0.141E+03 0.137E+02 -.102E+02 -.137E+01 0.518E+01 0.293E-03 0.909E-03 -.700E-03
0.118E+03 0.138E+03 -.250E+02 -.120E+03 -.141E+03 0.236E+02 0.227E+01 0.279E+01 0.155E+01 -.566E-03 -.825E-04 0.357E-03
-.169E+03 0.562E+02 0.467E+02 0.172E+03 -.595E+02 -.446E+02 -.359E+01 0.336E+01 -.194E+01 0.376E-03 0.831E-03 -.346E-03
0.112E+03 -.669E+02 -.145E+03 -.113E+03 0.661E+02 0.149E+03 0.167E+01 -.265E+00 -.294E+01 0.181E-03 0.489E-03 -.379E-03
-.319E+02 -.138E+03 0.604E+02 0.441E+02 0.142E+03 -.632E+02 -.124E+02 -.408E+01 0.272E+01 -.143E-03 -.198E-03 -.110E-03
0.103E+02 0.403E+02 -.292E+02 -.104E+02 -.425E+02 0.310E+02 0.270E-01 0.254E+01 -.181E+01 -.648E-04 -.120E-03 0.369E-04
0.455E+02 0.162E+02 0.262E+02 -.480E+02 -.163E+02 -.282E+02 0.245E+01 0.593E-01 0.198E+01 -.959E-04 -.337E-04 -.500E-05
-.320E+02 0.247E+02 0.351E+02 0.331E+02 -.257E+02 -.371E+02 -.138E+01 0.165E+01 0.212E+01 0.900E-04 -.280E-04 -.811E-04
-.450E+02 0.605E+01 -.277E+02 0.468E+02 -.572E+01 0.298E+02 -.199E+01 -.617E-01 -.231E+01 0.112E-03 0.489E-04 0.476E-04
0.517E+02 -.574E+01 -.169E+02 -.555E+02 0.583E+01 0.170E+02 0.325E+01 0.283E+00 -.351E+00 -.708E-04 0.122E-04 0.328E-04
-.619E+01 -.162E+02 -.516E+02 0.773E+01 0.172E+02 0.550E+02 -.127E+01 -.599E+00 -.301E+01 0.965E-05 0.573E-04 0.450E-04
0.121E+02 -.392E+02 0.255E+02 -.114E+02 0.402E+02 -.270E+02 0.401E+00 -.163E+01 0.919E+00 0.339E-04 -.364E-04 0.644E-04
-.143E+02 -.250E+02 0.421E+02 0.150E+02 0.261E+02 -.451E+02 -.787E+00 -.895E+00 0.292E+01 0.125E-04 -.105E-04 0.312E-04
-.387E+02 -.279E+02 -.237E+02 0.407E+02 0.292E+02 0.263E+02 -.191E+01 -.797E+00 -.257E+01 -.590E-04 0.845E-05 -.402E-04
0.286E+02 -.695E+02 0.353E+02 -.297E+02 0.722E+02 -.367E+02 0.880E+00 -.291E+01 0.188E+01 0.865E-04 -.269E-03 0.244E-03
-----------------------------------------------------------------------------------------------
0.321E+02 -.212E+02 -.144E+02 -.163E-12 -.142E-13 -.711E-14 -.321E+02 0.212E+02 0.143E+02 -.303E-03 0.249E-02 -.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69432 2.25758 4.83472 0.130863 0.171341 -0.058480
5.37825 4.75289 3.98968 -0.282579 0.064520 0.236614
3.32420 3.76287 6.60531 0.236826 -1.266230 -0.404123
3.40940 6.23162 5.71915 0.458224 0.140008 -0.897238
3.32566 2.34535 5.73899 -0.042266 0.359188 0.150933
5.95208 3.22854 4.38388 -0.121937 0.069399 0.166319
2.82988 5.28770 6.89387 -0.281860 -1.048206 0.843129
5.05551 6.40531 4.20910 -0.150681 -0.316628 0.010265
3.30800 1.13787 6.62810 0.002754 0.308021 0.026454
2.15926 2.32391 4.81177 -0.049674 0.031326 0.043250
6.63990 2.44522 3.27930 -0.352939 0.656534 0.055429
6.93319 3.29348 5.52611 -0.216348 0.265418 -0.162731
1.37334 5.20838 7.01748 -0.570531 0.377899 -0.227855
3.39199 5.59052 8.20707 0.278386 0.419957 0.389819
3.68019 7.72542 4.24031 1.078152 -0.675101 -0.594116
5.42711 6.84557 2.83932 -0.030327 0.163137 -0.031304
5.91384 6.79775 5.33525 0.135115 0.433201 0.016202
3.30473 7.08521 5.05116 -0.221177 -0.153783 0.437434
-----------------------------------------------------------------------------------
total drift: 0.008695 -0.009560 -0.027608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.3693392007 eV
energy without entropy= -88.3962064083 energy(sigma->0) = -88.37829494
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.966 0.005 4.211
2 1.233 2.941 0.004 4.178
3 1.233 2.979 0.004 4.217
4 1.249 2.949 0.006 4.204
5 0.670 0.945 0.297 1.912
6 0.665 0.923 0.284 1.872
7 0.679 0.994 0.329 2.002
8 0.678 0.839 0.195 1.712
9 0.150 0.001 0.000 0.151
10 0.152 0.001 0.000 0.153
11 0.148 0.001 0.000 0.148
12 0.150 0.001 0.000 0.151
13 0.156 0.001 0.000 0.156
14 0.156 0.001 0.000 0.157
15 0.140 0.000 0.000 0.140
16 0.150 0.001 0.000 0.151
17 0.152 0.001 0.000 0.153
18 0.121 0.005 0.000 0.127
--------------------------------------------------
tot 9.12 15.55 1.13 25.79
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.092
User time (sec): 159.264
System time (sec): 0.828
Elapsed time (sec): 160.263
Maximum memory used (kb): 883384.
Average memory used (kb): N/A
Minor page faults: 175073
Major page faults: 0
Voluntary context switches: 2914