iterations/neb0_image04_iter56_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 23:05:14
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 0.226 0.482- 5 1.64 6 1.66
2 0.521 0.478 0.400- 6 1.65 8 1.65
3 0.331 0.369 0.667- 7 1.64 5 1.64
4 0.337 0.610 0.578- 18 0.97 7 1.63
5 0.331 0.234 0.572- 9 1.48 10 1.50 3 1.64 1 1.64
6 0.588 0.332 0.438- 11 1.50 12 1.51 2 1.65 1 1.66
7 0.278 0.520 0.700- 14 1.49 13 1.49 4 1.63 3 1.64
8 0.522 0.643 0.405- 16 1.48 17 1.50 15 1.50 2 1.65
9 0.331 0.119 0.665- 5 1.48
10 0.213 0.233 0.481- 5 1.50
11 0.654 0.270 0.320- 6 1.50
12 0.687 0.347 0.551- 6 1.51
13 0.129 0.527 0.703- 7 1.49
14 0.339 0.564 0.829- 7 1.49
15 0.396 0.724 0.397- 8 1.50
16 0.578 0.685 0.275- 8 1.48
17 0.600 0.692 0.523- 8 1.50
18 0.309 0.697 0.545- 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)
0.467782870 0.226410210 0.482057490
0.521335810 0.478134790 0.400201190
0.330680470 0.368726440 0.667055690
0.336609880 0.610402000 0.578092750
0.330753610 0.234404370 0.572492820
0.587529000 0.332381230 0.438372750
0.277712520 0.520281150 0.700344160
0.521869580 0.643402330 0.404841580
0.331394710 0.118563670 0.665092450
0.212746330 0.233266270 0.480658070
0.654096230 0.270140350 0.319801230
0.686809390 0.346944190 0.550867180
0.128898410 0.527190490 0.702896460
0.338874660 0.563759830 0.828511070
0.395716200 0.724465720 0.397139070
0.578373340 0.685081990 0.274585440
0.599693680 0.692096410 0.523294720
0.309209430 0.696866510 0.544753890
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)
0.46778287 0.22641021 0.48205749
0.52133581 0.47813479 0.40020119
0.33068047 0.36872644 0.66705569
0.33660988 0.61040200 0.57809275
0.33075361 0.23440437 0.57249282
0.58752900 0.33238123 0.43837275
0.27771252 0.52028115 0.70034416
0.52186958 0.64340233 0.40484158
0.33139471 0.11856367 0.66509245
0.21274633 0.23326627 0.48065807
0.65409623 0.27014035 0.31980123
0.68680939 0.34694419 0.55086718
0.12889841 0.52719049 0.70289646
0.33887466 0.56375983 0.82851107
0.39571620 0.72446572 0.39713907
0.57837334 0.68508199 0.27458544
0.59969368 0.69209641 0.52329472
0.30920943 0.69686651 0.54475389
position of ions in cartesian coordinates (Angst):
4.67782870 2.26410210 4.82057490
5.21335810 4.78134790 4.00201190
3.30680470 3.68726440 6.67055690
3.36609880 6.10402000 5.78092750
3.30753610 2.34404370 5.72492820
5.87529000 3.32381230 4.38372750
2.77712520 5.20281150 7.00344160
5.21869580 6.43402330 4.04841580
3.31394710 1.18563670 6.65092450
2.12746330 2.33266270 4.80658070
6.54096230 2.70140350 3.19801230
6.86809390 3.46944190 5.50867180
1.28898410 5.27190490 7.02896460
3.38874660 5.63759830 8.28511070
3.95716200 7.24465720 3.97139070
5.78373340 6.85081990 2.74585440
5.99693680 6.92096410 5.23294720
3.09209430 6.96866510 5.44753890
--------------------------------------------------------------------------------------------------------
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 1349
Maximum index for augmentation-charges 4060 (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) : 0.3711332E+03 (-0.1431587E+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 = 1057.54910774
-Hartree energ DENC = -2849.93332957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28751439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00843403
eigenvalues EBANDS = -269.48648784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.13318868 eV
energy without entropy = 371.14162271 energy(sigma->0) = 371.13600002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3666550E+03 (-0.3539947E+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 = 1057.54910774
-Hartree energ DENC = -2849.93332957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28751439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00333504
eigenvalues EBANDS = -636.15324798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.47819761 eV
energy without entropy = 4.47486257 energy(sigma->0) = 4.47708593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9963906E+02 (-0.9931128E+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 = 1057.54910774
-Hartree energ DENC = -2849.93332957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28751439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02707426
eigenvalues EBANDS = -735.81604492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.16086011 eV
energy without entropy = -95.18793437 energy(sigma->0) = -95.16988486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4490141E+01 (-0.4480198E+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 = 1057.54910774
-Hartree energ DENC = -2849.93332957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28751439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03577803
eigenvalues EBANDS = -740.31489002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65100144 eV
energy without entropy = -99.68677947 energy(sigma->0) = -99.66292745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8786583E-01 (-0.8781790E-01)
number of electron 50.0000135 magnetization
augmentation part 2.6764825 magnetization
Broyden mixing:
rms(total) = 0.22189E+01 rms(broyden)= 0.22179E+01
rms(prec ) = 0.27259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -2849.93332957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28751439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03547975
eigenvalues EBANDS = -740.40245756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.73886726 eV
energy without entropy = -99.77434701 energy(sigma->0) = -99.75069385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8498101E+01 (-0.3008390E+01)
number of electron 50.0000113 magnetization
augmentation part 2.1228896 magnetization
Broyden mixing:
rms(total) = 0.11612E+01 rms(broyden)= 0.11608E+01
rms(prec ) = 0.12962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
1.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -2952.18225607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91723329
PAW double counting = 3100.42466231 -3038.83139441
entropy T*S EENTRO = 0.02513259
eigenvalues EBANDS = -634.77840259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24076594 eV
energy without entropy = -91.26589853 energy(sigma->0) = -91.24914347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8384929E+00 (-0.1778476E+00)
number of electron 50.0000110 magnetization
augmentation part 2.0325361 magnetization
Broyden mixing:
rms(total) = 0.47936E+00 rms(broyden)= 0.47929E+00
rms(prec ) = 0.58796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.1322 1.3963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -2979.01596944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01307599
PAW double counting = 4727.49759136 -4666.03357714
entropy T*S EENTRO = 0.02597602
eigenvalues EBANDS = -609.07362880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40227306 eV
energy without entropy = -90.42824908 energy(sigma->0) = -90.41093174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3937360E+00 (-0.5563461E-01)
number of electron 50.0000112 magnetization
augmentation part 2.0549450 magnetization
Broyden mixing:
rms(total) = 0.16790E+00 rms(broyden)= 0.16789E+00
rms(prec ) = 0.23254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.1867 1.1061 1.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -2994.21275572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23177151
PAW double counting = 5427.15250115 -5365.69111600
entropy T*S EENTRO = 0.02599170
eigenvalues EBANDS = -594.69918868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00853710 eV
energy without entropy = -90.03452880 energy(sigma->0) = -90.01720100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9523176E-01 (-0.1392067E-01)
number of electron 50.0000112 magnetization
augmentation part 2.0581486 magnetization
Broyden mixing:
rms(total) = 0.44155E-01 rms(broyden)= 0.44132E-01
rms(prec ) = 0.91270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5117
2.3720 1.1066 1.1066 1.4613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3010.61919335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24891407
PAW double counting = 5717.33569474 -5655.92831538
entropy T*S EENTRO = 0.02246923
eigenvalues EBANDS = -579.15713361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91330535 eV
energy without entropy = -89.93577458 energy(sigma->0) = -89.92079509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9570554E-02 (-0.4835086E-02)
number of electron 50.0000111 magnetization
augmentation part 2.0472823 magnetization
Broyden mixing:
rms(total) = 0.32898E-01 rms(broyden)= 0.32883E-01
rms(prec ) = 0.58542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
2.3815 2.3815 0.9464 1.1551 1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3019.87726751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62334990
PAW double counting = 5748.96603595 -5687.57198202
entropy T*S EENTRO = 0.01908909
eigenvalues EBANDS = -570.24721914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90373479 eV
energy without entropy = -89.92282388 energy(sigma->0) = -89.91009782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3786861E-02 (-0.1155539E-02)
number of electron 50.0000111 magnetization
augmentation part 2.0531444 magnetization
Broyden mixing:
rms(total) = 0.13440E-01 rms(broyden)= 0.13434E-01
rms(prec ) = 0.32265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
2.6379 2.2061 0.9525 1.3032 1.1661 1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3021.47069031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55887504
PAW double counting = 5680.79032756 -5619.35025232
entropy T*S EENTRO = 0.01867762
eigenvalues EBANDS = -568.63871817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90752165 eV
energy without entropy = -89.92619927 energy(sigma->0) = -89.91374752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2004716E-02 (-0.3199363E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0532792 magnetization
Broyden mixing:
rms(total) = 0.11498E-01 rms(broyden)= 0.11496E-01
rms(prec ) = 0.22705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6220
2.8778 2.6381 0.9351 1.2661 1.2661 1.1853 1.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3024.23675010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65506939
PAW double counting = 5692.57104005 -5631.12775002
entropy T*S EENTRO = 0.01817004
eigenvalues EBANDS = -565.97356466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90952637 eV
energy without entropy = -89.92769641 energy(sigma->0) = -89.91558305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.4427163E-02 (-0.2368874E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0507139 magnetization
Broyden mixing:
rms(total) = 0.65003E-02 rms(broyden)= 0.64970E-02
rms(prec ) = 0.12661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7729
4.1126 2.4680 2.3014 0.9446 1.1001 1.1001 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3025.90499767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66841759
PAW double counting = 5684.32325897 -5622.87638585
entropy T*S EENTRO = 0.01726092
eigenvalues EBANDS = -564.32576644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91395353 eV
energy without entropy = -89.93121445 energy(sigma->0) = -89.91970717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2857978E-02 (-0.9114148E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0507627 magnetization
Broyden mixing:
rms(total) = 0.50574E-02 rms(broyden)= 0.50562E-02
rms(prec ) = 0.82403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
4.4969 2.5447 2.2866 1.1478 1.1478 1.0240 0.9037 0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3026.87722629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68931984
PAW double counting = 5690.77537608 -5629.32598490
entropy T*S EENTRO = 0.01716281
eigenvalues EBANDS = -563.37971798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91681151 eV
energy without entropy = -89.93397431 energy(sigma->0) = -89.92253244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2186257E-02 (-0.4410977E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0512227 magnetization
Broyden mixing:
rms(total) = 0.23765E-02 rms(broyden)= 0.23749E-02
rms(prec ) = 0.46237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8488
5.5894 2.7117 2.1376 1.6996 1.1613 1.1613 0.9113 0.9799 1.0678 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3027.01140998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68460855
PAW double counting = 5687.50742614 -5626.05932948
entropy T*S EENTRO = 0.01731974
eigenvalues EBANDS = -563.24187166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91899777 eV
energy without entropy = -89.93631750 energy(sigma->0) = -89.92477101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1608199E-02 (-0.2262079E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0518075 magnetization
Broyden mixing:
rms(total) = 0.26121E-02 rms(broyden)= 0.26112E-02
rms(prec ) = 0.37739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
6.0748 2.9473 2.5198 1.8146 1.1416 1.1416 1.1339 0.9258 0.9954 1.0226
1.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3026.99774219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67469754
PAW double counting = 5686.84223804 -5625.39362764
entropy T*S EENTRO = 0.01734552
eigenvalues EBANDS = -563.24777617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92060597 eV
energy without entropy = -89.93795148 energy(sigma->0) = -89.92638780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.6788208E-03 (-0.5902143E-05)
number of electron 50.0000111 magnetization
augmentation part 2.0516326 magnetization
Broyden mixing:
rms(total) = 0.15862E-02 rms(broyden)= 0.15860E-02
rms(prec ) = 0.21956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9671
6.7266 3.2032 2.3899 2.3899 1.4600 1.0891 1.0891 1.1526 1.1526 1.1113
0.9207 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3027.08312729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67705270
PAW double counting = 5689.04739327 -5627.59968269
entropy T*S EENTRO = 0.01728940
eigenvalues EBANDS = -563.16446911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92128479 eV
energy without entropy = -89.93857418 energy(sigma->0) = -89.92704792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4884073E-03 (-0.1370351E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0513851 magnetization
Broyden mixing:
rms(total) = 0.13575E-02 rms(broyden)= 0.13564E-02
rms(prec ) = 0.17424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9375
7.0637 3.6889 2.5243 2.1977 1.1299 1.1299 1.2941 1.1296 1.1296 0.9228
0.9228 1.0272 1.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3027.04194581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67413245
PAW double counting = 5689.80725125 -5628.35930395
entropy T*S EENTRO = 0.01722341
eigenvalues EBANDS = -563.20338947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92177319 eV
energy without entropy = -89.93899660 energy(sigma->0) = -89.92751433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2703581E-04 (-0.1007410E-05)
number of electron 50.0000111 magnetization
augmentation part 2.0514422 magnetization
Broyden mixing:
rms(total) = 0.71999E-03 rms(broyden)= 0.71993E-03
rms(prec ) = 0.95683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9740
7.3798 3.8058 2.5259 2.3276 1.6643 1.3184 1.3184 1.0883 1.0883 1.1263
1.1263 1.0235 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3027.03313594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67346358
PAW double counting = 5689.58818282 -5628.14020668
entropy T*S EENTRO = 0.01726352
eigenvalues EBANDS = -563.21162646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92180023 eV
energy without entropy = -89.93906374 energy(sigma->0) = -89.92755473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.1074847E-03 (-0.4701939E-05)
number of electron 50.0000111 magnetization
augmentation part 2.0515253 magnetization
Broyden mixing:
rms(total) = 0.89997E-03 rms(broyden)= 0.89910E-03
rms(prec ) = 0.11461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9723
7.6715 4.3669 2.6077 2.6077 1.9330 1.0972 1.0972 1.2233 1.1418 1.1418
0.9239 0.9274 0.9274 0.9587 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3027.02474629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67352494
PAW double counting = 5689.68279924 -5628.23481593
entropy T*S EENTRO = 0.01730597
eigenvalues EBANDS = -563.22023457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92190771 eV
energy without entropy = -89.93921368 energy(sigma->0) = -89.92767637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2457195E-04 (-0.5948625E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0514628 magnetization
Broyden mixing:
rms(total) = 0.40400E-03 rms(broyden)= 0.40394E-03
rms(prec ) = 0.51047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9361
7.6867 4.5636 2.7348 2.5523 1.9664 1.0497 1.0497 1.3432 1.0470 1.0470
1.1384 1.1384 0.9587 0.9587 0.8933 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3027.02871377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67390174
PAW double counting = 5689.89100963 -5628.44315011
entropy T*S EENTRO = 0.01727841
eigenvalues EBANDS = -563.21651711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92193229 eV
energy without entropy = -89.93921069 energy(sigma->0) = -89.92769175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1257425E-04 (-0.9323380E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0514273 magnetization
Broyden mixing:
rms(total) = 0.26100E-03 rms(broyden)= 0.26049E-03
rms(prec ) = 0.32369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9170
7.8043 4.6695 2.8595 2.4567 2.0621 1.5434 1.0608 1.0608 1.0214 1.0214
1.1359 1.1359 1.0434 1.0434 0.9363 0.9363 0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3027.03059505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67401495
PAW double counting = 5689.74432899 -5628.29647255
entropy T*S EENTRO = 0.01726695
eigenvalues EBANDS = -563.21474710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92194486 eV
energy without entropy = -89.93921181 energy(sigma->0) = -89.92770051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.9563130E-05 (-0.2156951E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0514273 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.54910774
-Hartree energ DENC = -3027.03043268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67402187
PAW double counting = 5689.58420666 -5628.13631443
entropy T*S EENTRO = 0.01726246
eigenvalues EBANDS = -563.21495724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92195442 eV
energy without entropy = -89.93921688 energy(sigma->0) = -89.92770858
--------------------------------------------------------------------------------------------------------
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 -79.5666 2 -79.5472 3 -79.7175 4 -79.9913 5 -93.0940
6 -93.0934 7 -93.1415 8 -92.6122 9 -39.6185 10 -39.6503
11 -39.5379 12 -39.5275 13 -39.7871 14 -39.6838 15 -39.5317
16 -39.1576 17 -39.4996 18 -44.2941
E-fermi : -5.6308 XC(G=0): -2.6160 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5539 2.00000
2 -23.9841 2.00000
3 -23.6310 2.00000
4 -23.2526 2.00000
5 -14.2383 2.00000
6 -13.4350 2.00000
7 -12.8338 2.00000
8 -11.5204 2.00000
9 -10.4863 2.00000
10 -10.1181 2.00000
11 -9.4083 2.00000
12 -9.3109 2.00000
13 -8.9057 2.00000
14 -8.8376 2.00000
15 -8.3145 2.00000
16 -8.2234 2.00000
17 -7.9129 2.00000
18 -7.3074 2.00000
19 -7.1823 2.00000
20 -7.0348 2.00000
21 -6.8634 2.00000
22 -6.2390 2.00015
23 -6.1967 2.00047
24 -6.0141 2.02075
25 -5.7913 1.98119
26 -0.0121 0.00000
27 0.2216 0.00000
28 0.3800 0.00000
29 0.6451 0.00000
30 0.8964 0.00000
31 1.1953 0.00000
32 1.3160 0.00000
33 1.5141 0.00000
34 1.5970 0.00000
35 1.7059 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5543 2.00000
2 -23.9847 2.00000
3 -23.6314 2.00000
4 -23.2531 2.00000
5 -14.2386 2.00000
6 -13.4354 2.00000
7 -12.8341 2.00000
8 -11.5211 2.00000
9 -10.4850 2.00000
10 -10.1190 2.00000
11 -9.4104 2.00000
12 -9.3109 2.00000
13 -8.9054 2.00000
14 -8.8375 2.00000
15 -8.3149 2.00000
16 -8.2242 2.00000
17 -7.9140 2.00000
18 -7.3081 2.00000
19 -7.1836 2.00000
20 -7.0370 2.00000
21 -6.8643 2.00000
22 -6.2406 2.00014
23 -6.1928 2.00052
24 -6.0163 2.02008
25 -5.7944 1.98907
26 0.1776 0.00000
27 0.2236 0.00000
28 0.4089 0.00000
29 0.6377 0.00000
30 0.7470 0.00000
31 0.9899 0.00000
32 1.2387 0.00000
33 1.4215 0.00000
34 1.5934 0.00000
35 1.7079 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5543 2.00000
2 -23.9845 2.00000
3 -23.6315 2.00000
4 -23.2532 2.00000
5 -14.2378 2.00000
6 -13.4355 2.00000
7 -12.8360 2.00000
8 -11.5207 2.00000
9 -10.4822 2.00000
10 -10.1187 2.00000
11 -9.4085 2.00000
12 -9.3195 2.00000
13 -8.9048 2.00000
14 -8.8369 2.00000
15 -8.3152 2.00000
16 -8.2262 2.00000
17 -7.9135 2.00000
18 -7.3095 2.00000
19 -7.1779 2.00000
20 -7.0338 2.00000
21 -6.8608 2.00000
22 -6.2356 2.00016
23 -6.1983 2.00045
24 -6.0233 2.01802
25 -5.7869 1.96979
26 -0.0164 0.00000
27 0.2842 0.00000
28 0.3355 0.00000
29 0.6565 0.00000
30 0.9912 0.00000
31 1.0187 0.00000
32 1.1920 0.00000
33 1.5563 0.00000
34 1.5908 0.00000
35 1.6580 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5544 2.00000
2 -23.9846 2.00000
3 -23.6315 2.00000
4 -23.2532 2.00000
5 -14.2386 2.00000
6 -13.4353 2.00000
7 -12.8342 2.00000
8 -11.5211 2.00000
9 -10.4860 2.00000
10 -10.1186 2.00000
11 -9.4090 2.00000
12 -9.3110 2.00000
13 -8.9067 2.00000
14 -8.8383 2.00000
15 -8.3144 2.00000
16 -8.2242 2.00000
17 -7.9143 2.00000
18 -7.3078 2.00000
19 -7.1836 2.00000
20 -7.0356 2.00000
21 -6.8630 2.00000
22 -6.2403 2.00014
23 -6.1985 2.00045
24 -6.0130 2.02109
25 -5.7926 1.98448
26 0.0940 0.00000
27 0.2139 0.00000
28 0.4108 0.00000
29 0.6046 0.00000
30 0.8041 0.00000
31 1.2019 0.00000
32 1.2743 0.00000
33 1.4440 0.00000
34 1.5620 0.00000
35 1.7071 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5543 2.00000
2 -23.9847 2.00000
3 -23.6313 2.00000
4 -23.2531 2.00000
5 -14.2378 2.00000
6 -13.4355 2.00000
7 -12.8360 2.00000
8 -11.5209 2.00000
9 -10.4806 2.00000
10 -10.1192 2.00000
11 -9.4102 2.00000
12 -9.3190 2.00000
13 -8.9039 2.00000
14 -8.8361 2.00000
15 -8.3150 2.00000
16 -8.2266 2.00000
17 -7.9141 2.00000
18 -7.3089 2.00000
19 -7.1780 2.00000
20 -7.0354 2.00000
21 -6.8611 2.00000
22 -6.2366 2.00016
23 -6.1937 2.00051
24 -6.0250 2.01754
25 -5.7896 1.97691
26 0.1027 0.00000
27 0.3167 0.00000
28 0.4272 0.00000
29 0.5764 0.00000
30 0.7964 0.00000
31 1.1528 0.00000
32 1.1809 0.00000
33 1.3452 0.00000
34 1.4592 0.00000
35 1.6291 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5542 2.00000
2 -23.9846 2.00000
3 -23.6315 2.00000
4 -23.2531 2.00000
5 -14.2378 2.00000
6 -13.4354 2.00000
7 -12.8360 2.00000
8 -11.5208 2.00000
9 -10.4816 2.00000
10 -10.1188 2.00000
11 -9.4088 2.00000
12 -9.3191 2.00000
13 -8.9054 2.00000
14 -8.8370 2.00000
15 -8.3144 2.00000
16 -8.2266 2.00000
17 -7.9140 2.00000
18 -7.3089 2.00000
19 -7.1783 2.00000
20 -7.0341 2.00000
21 -6.8597 2.00000
22 -6.2363 2.00016
23 -6.1993 2.00044
24 -6.0217 2.01847
25 -5.7875 1.97145
26 0.0252 0.00000
27 0.2468 0.00000
28 0.4503 0.00000
29 0.6782 0.00000
30 0.9037 0.00000
31 1.0366 0.00000
32 1.2988 0.00000
33 1.4012 0.00000
34 1.5043 0.00000
35 1.5648 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5544 2.00000
2 -23.9846 2.00000
3 -23.6313 2.00000
4 -23.2532 2.00000
5 -14.2386 2.00000
6 -13.4354 2.00000
7 -12.8342 2.00000
8 -11.5213 2.00000
9 -10.4845 2.00000
10 -10.1190 2.00000
11 -9.4107 2.00000
12 -9.3106 2.00000
13 -8.9058 2.00000
14 -8.8376 2.00000
15 -8.3142 2.00000
16 -8.2247 2.00000
17 -7.9146 2.00000
18 -7.3075 2.00000
19 -7.1837 2.00000
20 -7.0369 2.00000
21 -6.8633 2.00000
22 -6.2413 2.00014
23 -6.1936 2.00051
24 -6.0147 2.02057
25 -5.7951 1.99073
26 0.1942 0.00000
27 0.2542 0.00000
28 0.4853 0.00000
29 0.6451 0.00000
30 0.7960 0.00000
31 0.9733 0.00000
32 1.2212 0.00000
33 1.3608 0.00000
34 1.5571 0.00000
35 1.6784 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5539 2.00000
2 -23.9842 2.00000
3 -23.6310 2.00000
4 -23.2528 2.00000
5 -14.2376 2.00000
6 -13.4352 2.00000
7 -12.8356 2.00000
8 -11.5207 2.00000
9 -10.4799 2.00000
10 -10.1189 2.00000
11 -9.4102 2.00000
12 -9.3185 2.00000
13 -8.9042 2.00000
14 -8.8359 2.00000
15 -8.3138 2.00000
16 -8.2267 2.00000
17 -7.9142 2.00000
18 -7.3080 2.00000
19 -7.1777 2.00000
20 -7.0347 2.00000
21 -6.8596 2.00000
22 -6.2368 2.00016
23 -6.1941 2.00050
24 -6.0230 2.01810
25 -5.7895 1.97670
26 0.1240 0.00000
27 0.2929 0.00000
28 0.4804 0.00000
29 0.6001 0.00000
30 0.9069 0.00000
31 1.1560 0.00000
32 1.2538 0.00000
33 1.3468 0.00000
34 1.3972 0.00000
35 1.6557 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
13.657 -16.733 -0.052 -0.023 0.010 0.065 0.029 -0.013
-16.733 20.530 0.066 0.030 -0.013 -0.084 -0.037 0.016
-0.052 0.066 -10.238 0.012 -0.038 12.644 -0.016 0.051
-0.023 0.030 0.012 -10.230 0.060 -0.016 12.634 -0.080
0.010 -0.013 -0.038 0.060 -10.311 0.051 -0.080 12.742
0.065 -0.084 12.644 -0.016 0.051 -15.536 0.022 -0.069
0.029 -0.037 -0.016 12.634 -0.080 0.022 -15.521 0.107
-0.013 0.016 0.051 -0.080 12.742 -0.069 0.107 -15.667
total augmentation occupancy for first ion, spin component: 1
2.992 0.562 0.180 0.080 -0.037 0.073 0.032 -0.015
0.562 0.139 0.171 0.075 -0.032 0.034 0.015 -0.007
0.180 0.171 2.277 -0.026 0.071 0.293 -0.017 0.052
0.080 0.075 -0.026 2.284 -0.115 -0.017 0.286 -0.082
-0.037 -0.032 0.071 -0.115 2.423 0.052 -0.082 0.393
0.073 0.034 0.293 -0.017 0.052 0.042 -0.005 0.015
0.032 0.015 -0.017 0.286 -0.082 -0.005 0.042 -0.023
-0.015 -0.007 0.052 -0.082 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 -68.50677 1252.31823 -126.26447 -72.75986 -91.96099 -683.69960
Hartree 709.13851 1627.06659 690.81424 -42.22326 -48.92997 -487.29689
E(xc) -204.48118 -203.47780 -204.54650 -0.06655 -0.20950 -0.49340
Local -1230.18157 -3419.36182 -1159.89165 108.41221 132.23302 1158.55206
n-local 14.94937 15.76321 16.40727 -1.44354 0.21184 0.76117
augment 8.01348 5.89915 8.12195 0.59613 0.43326 0.37027
Kinetic 761.14201 710.68156 766.52782 8.83205 6.73356 9.57324
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3930986 -3.5778276 -1.2982833 1.3471937 -1.4887747 -2.2331439
in kB -3.8341684 -5.7323142 -2.0800800 2.1584433 -2.3852811 -3.5778925
external PRESSURE = -3.8821876 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.203E+03 0.685E+02 0.511E+02 -.224E+03 -.780E+02 -.398E+01 0.216E+02 0.949E+01 -.757E-05 -.157E-02 -.709E-03
-.516E+02 -.351E+02 0.142E+03 0.393E+02 0.314E+02 -.151E+03 0.122E+02 0.352E+01 0.876E+01 -.616E-03 0.593E-04 -.695E-03
0.454E+02 0.685E+02 -.166E+03 -.346E+02 -.725E+02 0.178E+03 -.110E+02 0.401E+01 -.120E+02 -.250E-03 0.350E-04 0.376E-03
0.478E+02 -.138E+03 -.569E+01 -.253E+02 0.120E+03 -.562E+01 -.223E+02 0.177E+02 0.112E+02 -.105E-02 0.828E-03 0.607E-03
0.118E+03 0.142E+03 -.128E+02 -.120E+03 -.144E+03 0.129E+02 0.200E+01 0.249E+01 -.705E-01 0.949E-03 -.186E-03 -.673E-03
-.172E+03 0.586E+02 0.406E+02 0.176E+03 -.598E+02 -.408E+02 -.374E+01 0.110E+01 0.124E+00 -.142E-02 -.374E-04 -.105E-03
0.112E+03 -.607E+02 -.155E+03 -.114E+03 0.627E+02 0.157E+03 0.147E+01 -.241E+01 -.143E+01 -.644E-03 -.615E-03 0.118E-02
-.536E+02 -.144E+03 0.568E+02 0.566E+02 0.150E+03 -.593E+02 -.284E+01 -.538E+01 0.229E+01 0.552E-04 -.692E-03 -.418E-03
0.953E+01 0.421E+02 -.300E+02 -.955E+01 -.447E+02 0.320E+02 -.408E-01 0.248E+01 -.202E+01 0.967E-05 -.707E-04 -.453E-04
0.457E+02 0.164E+02 0.263E+02 -.481E+02 -.164E+02 -.282E+02 0.245E+01 0.351E-01 0.194E+01 0.286E-04 -.309E-04 -.351E-04
-.327E+02 0.224E+02 0.383E+02 0.340E+02 -.235E+02 -.407E+02 -.140E+01 0.134E+01 0.248E+01 -.558E-04 -.670E-04 -.173E-04
-.460E+02 0.401E+01 -.274E+02 0.477E+02 -.368E+01 0.295E+02 -.202E+01 -.270E+00 -.227E+01 0.120E-04 -.167E-04 0.180E-04
0.507E+02 -.811E+01 -.147E+02 -.539E+02 0.822E+01 0.148E+02 0.314E+01 -.145E+00 -.468E-01 -.932E-05 0.370E-05 0.775E-04
-.711E+01 -.183E+02 -.491E+02 0.840E+01 0.191E+02 0.520E+02 -.135E+01 -.949E+00 -.275E+01 -.761E-04 0.241E-04 0.569E-04
0.206E+02 -.375E+02 0.253E+02 -.229E+02 0.390E+02 -.258E+02 0.236E+01 -.167E+01 0.322E+00 0.436E-04 0.121E-03 -.108E-03
-.198E+02 -.234E+02 0.391E+02 0.214E+02 0.244E+02 -.421E+02 -.110E+01 -.907E+00 0.278E+01 -.290E-04 0.945E-05 -.881E-05
-.345E+02 -.287E+02 -.227E+02 0.361E+02 0.297E+02 0.250E+02 -.156E+01 -.100E+01 -.244E+01 -.862E-05 0.403E-04 -.464E-04
0.396E+02 -.965E+02 0.266E+02 -.421E+02 0.104E+03 -.296E+02 0.220E+01 -.754E+01 0.311E+01 -.326E-03 0.104E-02 -.352E-03
-----------------------------------------------------------------------------------------------
0.255E+02 -.340E+02 -.195E+02 -.711E-14 -.156E-12 0.146E-12 -.255E+02 0.340E+02 0.195E+02 -.340E-02 -.113E-02 -.900E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67783 2.26410 4.82057 0.185713 0.321019 -0.008749
5.21336 4.78135 4.00201 -0.032418 -0.150441 0.029066
3.30680 3.68726 6.67056 -0.176649 0.051407 0.159911
3.36610 6.10402 5.78093 0.160953 0.140101 -0.113352
3.30754 2.34404 5.72493 -0.013914 -0.073328 0.052728
5.87529 3.32381 4.38373 -0.058063 -0.055646 0.003889
2.77713 5.20281 7.00344 -0.103005 -0.402276 0.358662
5.21870 6.43402 4.04842 0.180365 0.302407 -0.161648
3.31395 1.18564 6.65092 -0.055697 -0.117527 -0.024002
2.12746 2.33266 4.80658 0.047555 0.033815 0.090542
6.54096 2.70140 3.19801 -0.095447 0.170953 0.056223
6.86809 3.46944 5.50867 -0.234942 0.058190 -0.157055
1.28898 5.27190 7.02896 -0.036916 -0.040743 0.053647
3.38875 5.63760 8.28511 -0.062370 -0.079745 0.092892
3.95716 7.24466 3.97139 0.010560 -0.164177 -0.238831
5.78373 6.85082 2.74585 0.523427 -0.002108 -0.155779
5.99694 6.92096 5.23295 0.021585 -0.036589 -0.209525
3.09209 6.96867 5.44754 -0.260737 0.044689 0.171380
-----------------------------------------------------------------------------------
total drift: 0.009536 0.013608 -0.000926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9219544231 eV
energy without entropy= -89.9392168814 energy(sigma->0) = -89.92770858
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.961 0.006 4.207
2 1.231 2.973 0.004 4.209
3 1.234 2.980 0.005 4.218
4 1.242 2.980 0.009 4.232
5 0.672 0.957 0.306 1.936
6 0.668 0.942 0.297 1.906
7 0.674 0.971 0.311 1.957
8 0.680 0.960 0.210 1.850
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.150
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.154 0.001 0.000 0.154
17 0.150 0.001 0.000 0.150
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
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): 162.010
User time (sec): 161.162
System time (sec): 0.848
Elapsed time (sec): 162.214
Maximum memory used (kb): 891376.
Average memory used (kb): N/A
Minor page faults: 179055
Major page faults: 0
Voluntary context switches: 3147