iterations/neb0_image07_iter241_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 2024.09.30 07:45:08
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 0.476 0.222 0.500- 5 1.64 6 1.64
2 0.592 0.456 0.429- 8 1.64 6 1.64
3 0.312 0.351 0.671- 7 1.64 5 1.65
4 0.349 0.555 0.500- 7 1.63 8 1.67
5 0.336 0.213 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.296 0.455- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.291 0.512 0.646- 13 1.48 14 1.49 4 1.63 3 1.64
8 0.497 0.590 0.430- 16 1.48 17 1.49 2 1.64 4 1.67
9 0.343 0.101 0.680- 5 1.48
10 0.225 0.195 0.486- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.718 0.283 0.562- 6 1.49
13 0.147 0.547 0.645- 7 1.48
14 0.366 0.580 0.755- 7 1.49
15 0.339 0.931 0.506- 18 0.75
16 0.470 0.634 0.291- 8 1.48
17 0.564 0.695 0.512- 8 1.49
18 0.310 0.878 0.549- 15 0.75
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)
0.476387980 0.221822550 0.499656410
0.591830530 0.456152370 0.428729180
0.311656140 0.350912600 0.670814620
0.349385330 0.555373700 0.500322990
0.336089320 0.213327010 0.583983610
0.615680230 0.296068670 0.454936510
0.291047670 0.512039770 0.646216880
0.497280470 0.589828520 0.430040730
0.342553310 0.100651130 0.680081410
0.225020770 0.194749280 0.485920630
0.659812080 0.233053100 0.328123980
0.717585310 0.283120290 0.562390210
0.147268270 0.547119670 0.645376260
0.365579480 0.579830260 0.755468890
0.339454430 0.931449080 0.506119410
0.469787870 0.633677330 0.291248450
0.563642510 0.695066310 0.512316530
0.310024140 0.878276190 0.549311020
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)
0.47638798 0.22182255 0.49965641
0.59183053 0.45615237 0.42872918
0.31165614 0.35091260 0.67081462
0.34938533 0.55537370 0.50032299
0.33608932 0.21332701 0.58398361
0.61568023 0.29606867 0.45493651
0.29104767 0.51203977 0.64621688
0.49728047 0.58982852 0.43004073
0.34255331 0.10065113 0.68008141
0.22502077 0.19474928 0.48592063
0.65981208 0.23305310 0.32812398
0.71758531 0.28312029 0.56239021
0.14726827 0.54711967 0.64537626
0.36557948 0.57983026 0.75546889
0.33945443 0.93144908 0.50611941
0.46978787 0.63367733 0.29124845
0.56364251 0.69506631 0.51231653
0.31002414 0.87827619 0.54931102
position of ions in cartesian coordinates (Angst):
4.76387980 2.21822550 4.99656410
5.91830530 4.56152370 4.28729180
3.11656140 3.50912600 6.70814620
3.49385330 5.55373700 5.00322990
3.36089320 2.13327010 5.83983610
6.15680230 2.96068670 4.54936510
2.91047670 5.12039770 6.46216880
4.97280470 5.89828520 4.30040730
3.42553310 1.00651130 6.80081410
2.25020770 1.94749280 4.85920630
6.59812080 2.33053100 3.28123980
7.17585310 2.83120290 5.62390210
1.47268270 5.47119670 6.45376260
3.65579480 5.79830260 7.55468890
3.39454430 9.31449080 5.06119410
4.69787870 6.33677330 2.91248450
5.63642510 6.95066310 5.12316530
3.10024140 8.78276190 5.49311020
--------------------------------------------------------------------------------------------------------
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 1352
Maximum index for augmentation-charges 4064 (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) : 0.3719209E+03 (-0.1432705E+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 = 1098.73081851
-Hartree energ DENC = -2889.25673339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18367682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00468288
eigenvalues EBANDS = -270.45701522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.92088183 eV
energy without entropy = 371.92556472 energy(sigma->0) = 371.92244279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3680643E+03 (-0.3561914E+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 = 1098.73081851
-Hartree energ DENC = -2889.25673339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18367682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00800601
eigenvalues EBANDS = -638.53403720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.85654875 eV
energy without entropy = 3.84854274 energy(sigma->0) = 3.85388008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1005228E+03 (-0.1001746E+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 = 1098.73081851
-Hartree energ DENC = -2889.25673339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18367682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01506369
eigenvalues EBANDS = -739.06388644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66624282 eV
energy without entropy = -96.68130651 energy(sigma->0) = -96.67126405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4505249E+01 (-0.4493982E+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 = 1098.73081851
-Hartree energ DENC = -2889.25673339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18367682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01851127
eigenvalues EBANDS = -743.57258275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17149154 eV
energy without entropy = -101.19000281 energy(sigma->0) = -101.17766196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8866346E-01 (-0.8861032E-01)
number of electron 50.0000151 magnetization
augmentation part 2.6988018 magnetization
Broyden mixing:
rms(total) = 0.22749E+01 rms(broyden)= 0.22740E+01
rms(prec ) = 0.27773E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -2889.25673339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18367682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01820679
eigenvalues EBANDS = -743.66094173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26015500 eV
energy without entropy = -101.27836179 energy(sigma->0) = -101.26622393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8665324E+01 (-0.3081799E+01)
number of electron 50.0000128 magnetization
augmentation part 2.1306085 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
1.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -2991.17155431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01091902
PAW double counting = 3162.98859203 -3101.38113775
entropy T*S EENTRO = 0.02125564
eigenvalues EBANDS = -638.42887528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59483095 eV
energy without entropy = -92.61608660 energy(sigma->0) = -92.60191617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8636128E+00 (-0.1740461E+00)
number of electron 50.0000125 magnetization
augmentation part 2.0442328 magnetization
Broyden mixing:
rms(total) = 0.48054E+00 rms(broyden)= 0.48047E+00
rms(prec ) = 0.58426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
1.1146 1.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3017.82961667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19461819
PAW double counting = 4891.56123780 -4830.08161930
entropy T*S EENTRO = 0.01966783
eigenvalues EBANDS = -612.96147567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73121811 eV
energy without entropy = -91.75088594 energy(sigma->0) = -91.73777405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3760610E+00 (-0.5429092E-01)
number of electron 50.0000126 magnetization
augmentation part 2.0636042 magnetization
Broyden mixing:
rms(total) = 0.16234E+00 rms(broyden)= 0.16233E+00
rms(prec ) = 0.22150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1938 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3033.50493624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49207826
PAW double counting = 5669.00449378 -5607.53720335
entropy T*S EENTRO = 0.01753770
eigenvalues EBANDS = -598.19309692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35515707 eV
energy without entropy = -91.37269476 energy(sigma->0) = -91.36100297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8212118E-01 (-0.1299411E-01)
number of electron 50.0000126 magnetization
augmentation part 2.0654156 magnetization
Broyden mixing:
rms(total) = 0.42100E-01 rms(broyden)= 0.42080E-01
rms(prec ) = 0.85265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
2.4333 1.0966 1.0966 1.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3049.27878394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49055963
PAW double counting = 5969.66344067 -5908.25083507
entropy T*S EENTRO = 0.01723485
eigenvalues EBANDS = -583.28062173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27303588 eV
energy without entropy = -91.29027073 energy(sigma->0) = -91.27878083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9227678E-02 (-0.4064957E-02)
number of electron 50.0000125 magnetization
augmentation part 2.0555817 magnetization
Broyden mixing:
rms(total) = 0.28956E-01 rms(broyden)= 0.28946E-01
rms(prec ) = 0.52645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
2.5105 2.5105 0.9614 1.1682 1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3058.94427380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86719328
PAW double counting = 5983.76984030 -5922.37055744
entropy T*S EENTRO = 0.01788662
eigenvalues EBANDS = -573.96986687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26380821 eV
energy without entropy = -91.28169483 energy(sigma->0) = -91.26977041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4587088E-02 (-0.1268944E-02)
number of electron 50.0000126 magnetization
augmentation part 2.0628309 magnetization
Broyden mixing:
rms(total) = 0.15552E-01 rms(broyden)= 0.15543E-01
rms(prec ) = 0.30328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6278
2.7426 2.0662 1.6772 0.9597 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3060.64225562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78626180
PAW double counting = 5899.93128411 -5838.48452637
entropy T*S EENTRO = 0.01805524
eigenvalues EBANDS = -572.24318416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26839529 eV
energy without entropy = -91.28645053 energy(sigma->0) = -91.27441371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2726621E-02 (-0.2407555E-03)
number of electron 50.0000126 magnetization
augmentation part 2.0617102 magnetization
Broyden mixing:
rms(total) = 0.91389E-02 rms(broyden)= 0.91382E-02
rms(prec ) = 0.18642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8138
3.7309 2.5246 2.1341 1.1588 1.1588 0.9435 1.0460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3063.43033649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88936067
PAW double counting = 5925.18978622 -5863.74534095
entropy T*S EENTRO = 0.01792385
eigenvalues EBANDS = -569.55848491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27112192 eV
energy without entropy = -91.28904577 energy(sigma->0) = -91.27709653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4019980E-02 (-0.2057302E-03)
number of electron 50.0000126 magnetization
augmentation part 2.0598657 magnetization
Broyden mixing:
rms(total) = 0.55227E-02 rms(broyden)= 0.55195E-02
rms(prec ) = 0.97286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
3.7566 2.3214 2.3214 0.9471 1.1263 1.1263 1.0670 1.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3065.36939025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90990848
PAW double counting = 5923.58594631 -5862.13872200
entropy T*S EENTRO = 0.01789559
eigenvalues EBANDS = -567.64674973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27514189 eV
energy without entropy = -91.29303748 energy(sigma->0) = -91.28110709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2362941E-02 (-0.6671695E-04)
number of electron 50.0000126 magnetization
augmentation part 2.0613183 magnetization
Broyden mixing:
rms(total) = 0.37645E-02 rms(broyden)= 0.37624E-02
rms(prec ) = 0.67702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9093
5.3812 2.5533 2.4098 1.4845 0.9325 1.1026 1.1026 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3065.49727471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90042015
PAW double counting = 5922.07475909 -5860.62642487
entropy T*S EENTRO = 0.01809338
eigenvalues EBANDS = -567.51304758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27750484 eV
energy without entropy = -91.29559822 energy(sigma->0) = -91.28353596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2421154E-02 (-0.5019277E-04)
number of electron 50.0000125 magnetization
augmentation part 2.0602315 magnetization
Broyden mixing:
rms(total) = 0.35291E-02 rms(broyden)= 0.35272E-02
rms(prec ) = 0.50990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
5.8815 2.7421 2.0716 2.0716 1.1332 1.1332 0.9457 0.9457 0.9615 0.9615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3065.95459534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90770387
PAW double counting = 5927.71941786 -5866.27532211
entropy T*S EENTRO = 0.01812638
eigenvalues EBANDS = -567.06122636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27992599 eV
energy without entropy = -91.29805237 energy(sigma->0) = -91.28596812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7940202E-03 (-0.1731095E-04)
number of electron 50.0000126 magnetization
augmentation part 2.0604524 magnetization
Broyden mixing:
rms(total) = 0.98464E-03 rms(broyden)= 0.98266E-03
rms(prec ) = 0.21408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9930
6.7810 3.1091 2.5420 1.9287 1.2232 1.1550 1.1550 0.9571 0.9856 1.0429
1.0429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3065.89715040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89976170
PAW double counting = 5924.63598235 -5863.19021820
entropy T*S EENTRO = 0.01801458
eigenvalues EBANDS = -567.11307975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28072001 eV
energy without entropy = -91.29873459 energy(sigma->0) = -91.28672487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.8518429E-03 (-0.1337923E-04)
number of electron 50.0000126 magnetization
augmentation part 2.0602794 magnetization
Broyden mixing:
rms(total) = 0.17063E-02 rms(broyden)= 0.17056E-02
rms(prec ) = 0.22174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9758
7.0209 3.4469 2.4929 2.2141 1.5246 1.1284 1.1284 0.9279 0.9703 0.9703
0.9427 0.9427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3065.90981025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90049512
PAW double counting = 5926.08570610 -5864.63987399
entropy T*S EENTRO = 0.01796012
eigenvalues EBANDS = -567.10201865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28157185 eV
energy without entropy = -91.29953197 energy(sigma->0) = -91.28755856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1987979E-03 (-0.1404321E-05)
number of electron 50.0000126 magnetization
augmentation part 2.0604099 magnetization
Broyden mixing:
rms(total) = 0.12515E-02 rms(broyden)= 0.12515E-02
rms(prec ) = 0.16076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0624
7.3609 3.9934 2.5307 2.5307 1.8885 1.0839 1.0839 1.1494 1.1494 1.0765
1.0765 0.9439 0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3065.85687407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89687219
PAW double counting = 5924.04557392 -5862.59884560
entropy T*S EENTRO = 0.01797550
eigenvalues EBANDS = -567.15244229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28177065 eV
energy without entropy = -91.29974615 energy(sigma->0) = -91.28776249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1487969E-03 (-0.5947386E-05)
number of electron 50.0000125 magnetization
augmentation part 2.0602856 magnetization
Broyden mixing:
rms(total) = 0.65034E-03 rms(broyden)= 0.64892E-03
rms(prec ) = 0.85157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0363
7.5576 4.3654 2.5457 2.5457 2.0014 1.0852 1.0852 1.1481 1.1481 1.2071
1.0319 1.0319 0.9464 0.8085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3065.85446328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89738774
PAW double counting = 5924.29449232 -5862.84784961
entropy T*S EENTRO = 0.01802256
eigenvalues EBANDS = -567.15547889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28191945 eV
energy without entropy = -91.29994201 energy(sigma->0) = -91.28792697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2581792E-04 (-0.5092644E-06)
number of electron 50.0000125 magnetization
augmentation part 2.0602935 magnetization
Broyden mixing:
rms(total) = 0.39580E-03 rms(broyden)= 0.39574E-03
rms(prec ) = 0.49951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
7.7650 4.4793 2.7348 2.4027 1.9485 1.1082 1.1082 1.1070 1.1070 1.1841
1.1841 1.1083 0.9658 0.9658 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3065.85734536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89777740
PAW double counting = 5924.41488289 -5862.96836450
entropy T*S EENTRO = 0.01800321
eigenvalues EBANDS = -567.15286860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28194527 eV
energy without entropy = -91.29994847 energy(sigma->0) = -91.28794633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1206898E-04 (-0.3191551E-06)
number of electron 50.0000125 magnetization
augmentation part 2.0602737 magnetization
Broyden mixing:
rms(total) = 0.15604E-03 rms(broyden)= 0.15588E-03
rms(prec ) = 0.21310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0030
7.8552 4.7649 2.7759 2.5303 1.9869 1.6834 1.1289 1.1289 1.1274 1.1274
1.1169 1.1169 0.9509 0.9509 0.9015 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3065.86299973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89806936
PAW double counting = 5924.36477126 -5862.91837953
entropy T*S EENTRO = 0.01799907
eigenvalues EBANDS = -567.14738748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28195733 eV
energy without entropy = -91.29995641 energy(sigma->0) = -91.28795703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1147217E-04 (-0.1659527E-06)
number of electron 50.0000125 magnetization
augmentation part 2.0602827 magnetization
Broyden mixing:
rms(total) = 0.60323E-04 rms(broyden)= 0.60180E-04
rms(prec ) = 0.82843E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0345
8.0141 5.0915 3.1557 2.5342 2.3351 1.9322 1.1255 1.1255 1.1305 1.1305
1.1568 1.1568 1.0134 1.0134 0.9498 0.9498 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3065.86069877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89794245
PAW double counting = 5924.18837640 -5862.74203064
entropy T*S EENTRO = 0.01799273
eigenvalues EBANDS = -567.14952067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28196881 eV
energy without entropy = -91.29996154 energy(sigma->0) = -91.28796638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.2018425E-05 (-0.5995634E-07)
number of electron 50.0000125 magnetization
augmentation part 2.0602827 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.73081851
-Hartree energ DENC = -3065.85953482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89788433
PAW double counting = 5924.16778554 -5862.72143626
entropy T*S EENTRO = 0.01799189
eigenvalues EBANDS = -567.15063121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28197083 eV
energy without entropy = -91.29996272 energy(sigma->0) = -91.28796812
--------------------------------------------------------------------------------------------------------
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 -79.7446 2 -79.7872 3 -79.6436 4 -79.6833 5 -93.1028
6 -93.1798 7 -93.0263 8 -93.2396 9 -39.6578 10 -39.6168
11 -39.6819 12 -39.6952 13 -39.6560 14 -39.6253 15 -40.5979
16 -39.8294 17 -39.7306 18 -40.5794
E-fermi : -5.7347 XC(G=0): -2.5789 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3421 2.00000
2 -23.8207 2.00000
3 -23.7816 2.00000
4 -23.2427 2.00000
5 -14.2866 2.00000
6 -13.0863 2.00000
7 -13.0111 2.00000
8 -11.0575 2.00000
9 -10.3520 2.00000
10 -9.6274 2.00000
11 -9.3973 2.00000
12 -9.3025 2.00000
13 -9.1884 2.00000
14 -9.0127 2.00000
15 -8.7273 2.00000
16 -8.6596 2.00000
17 -8.1385 2.00000
18 -7.5986 2.00000
19 -7.5316 2.00000
20 -7.2252 2.00000
21 -7.0676 2.00000
22 -6.8526 2.00000
23 -6.2399 2.00206
24 -6.1215 2.01970
25 -5.8894 1.96572
26 0.1778 0.00000
27 0.3613 0.00000
28 0.5002 0.00000
29 0.6128 0.00000
30 0.7996 0.00000
31 1.2029 0.00000
32 1.3895 0.00000
33 1.4975 0.00000
34 1.5633 0.00000
35 1.7797 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3426 2.00000
2 -23.8212 2.00000
3 -23.7820 2.00000
4 -23.2433 2.00000
5 -14.2868 2.00000
6 -13.0866 2.00000
7 -13.0116 2.00000
8 -11.0580 2.00000
9 -10.3505 2.00000
10 -9.6289 2.00000
11 -9.3976 2.00000
12 -9.3032 2.00000
13 -9.1902 2.00000
14 -9.0129 2.00000
15 -8.7265 2.00000
16 -8.6608 2.00000
17 -8.1386 2.00000
18 -7.6001 2.00000
19 -7.5330 2.00000
20 -7.2256 2.00000
21 -7.0685 2.00000
22 -6.8534 2.00000
23 -6.2406 2.00203
24 -6.1188 2.02051
25 -5.8957 1.98264
26 0.3049 0.00000
27 0.3363 0.00000
28 0.4756 0.00000
29 0.7497 0.00000
30 0.8273 0.00000
31 0.9459 0.00000
32 1.3421 0.00000
33 1.4714 0.00000
34 1.5138 0.00000
35 1.7762 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3426 2.00000
2 -23.8211 2.00000
3 -23.7821 2.00000
4 -23.2432 2.00000
5 -14.2861 2.00000
6 -13.0890 2.00000
7 -13.0118 2.00000
8 -11.0570 2.00000
9 -10.2788 2.00000
10 -9.7333 2.00000
11 -9.4999 2.00000
12 -9.2979 2.00000
13 -9.1793 2.00000
14 -8.8757 2.00000
15 -8.7258 2.00000
16 -8.6589 2.00000
17 -8.1462 2.00000
18 -7.5986 2.00000
19 -7.5324 2.00000
20 -7.2219 2.00000
21 -7.0752 2.00000
22 -6.8671 2.00000
23 -6.2380 2.00215
24 -6.1216 2.01966
25 -5.8911 1.97038
26 0.2643 0.00000
27 0.3136 0.00000
28 0.5105 0.00000
29 0.6009 0.00000
30 0.9397 0.00000
31 0.9891 0.00000
32 1.3854 0.00000
33 1.5745 0.00000
34 1.6595 0.00000
35 1.8255 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3425 2.00000
2 -23.8213 2.00000
3 -23.7821 2.00000
4 -23.2432 2.00000
5 -14.2868 2.00000
6 -13.0865 2.00000
7 -13.0114 2.00000
8 -11.0580 2.00000
9 -10.3519 2.00000
10 -9.6280 2.00000
11 -9.3979 2.00000
12 -9.3030 2.00000
13 -9.1887 2.00000
14 -9.0137 2.00000
15 -8.7281 2.00000
16 -8.6595 2.00000
17 -8.1393 2.00000
18 -7.5995 2.00000
19 -7.5322 2.00000
20 -7.2256 2.00000
21 -7.0671 2.00000
22 -6.8535 2.00000
23 -6.2420 2.00197
24 -6.1214 2.01972
25 -5.8913 1.97104
26 0.2418 0.00000
27 0.4667 0.00000
28 0.5215 0.00000
29 0.7055 0.00000
30 0.7198 0.00000
31 0.8208 0.00000
32 1.3588 0.00000
33 1.4724 0.00000
34 1.6791 0.00000
35 1.7541 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3424 2.00000
2 -23.8212 2.00000
3 -23.7821 2.00000
4 -23.2433 2.00000
5 -14.2861 2.00000
6 -13.0889 2.00000
7 -13.0119 2.00000
8 -11.0570 2.00000
9 -10.2769 2.00000
10 -9.7335 2.00000
11 -9.5003 2.00000
12 -9.2989 2.00000
13 -9.1806 2.00000
14 -8.8748 2.00000
15 -8.7245 2.00000
16 -8.6596 2.00000
17 -8.1457 2.00000
18 -7.5990 2.00000
19 -7.5327 2.00000
20 -7.2216 2.00000
21 -7.0756 2.00000
22 -6.8669 2.00000
23 -6.2380 2.00215
24 -6.1185 2.02061
25 -5.8967 1.98497
26 0.3399 0.00000
27 0.3859 0.00000
28 0.4924 0.00000
29 0.6040 0.00000
30 0.9510 0.00000
31 1.0406 0.00000
32 1.3814 0.00000
33 1.4321 0.00000
34 1.5502 0.00000
35 1.6575 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3426 2.00000
2 -23.8211 2.00000
3 -23.7821 2.00000
4 -23.2432 2.00000
5 -14.2861 2.00000
6 -13.0889 2.00000
7 -13.0118 2.00000
8 -11.0569 2.00000
9 -10.2785 2.00000
10 -9.7333 2.00000
11 -9.5001 2.00000
12 -9.2979 2.00000
13 -9.1795 2.00000
14 -8.8756 2.00000
15 -8.7260 2.00000
16 -8.6583 2.00000
17 -8.1465 2.00000
18 -7.5985 2.00000
19 -7.5323 2.00000
20 -7.2215 2.00000
21 -7.0743 2.00000
22 -6.8670 2.00000
23 -6.2394 2.00209
24 -6.1207 2.01993
25 -5.8922 1.97337
26 0.2535 0.00000
27 0.3589 0.00000
28 0.5756 0.00000
29 0.6506 0.00000
30 0.9534 0.00000
31 1.0688 0.00000
32 1.2679 0.00000
33 1.4555 0.00000
34 1.4996 0.00000
35 1.7407 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3426 2.00000
2 -23.8212 2.00000
3 -23.7820 2.00000
4 -23.2431 2.00000
5 -14.2868 2.00000
6 -13.0866 2.00000
7 -13.0116 2.00000
8 -11.0579 2.00000
9 -10.3502 2.00000
10 -9.6289 2.00000
11 -9.3977 2.00000
12 -9.3034 2.00000
13 -9.1900 2.00000
14 -9.0135 2.00000
15 -8.7264 2.00000
16 -8.6603 2.00000
17 -8.1391 2.00000
18 -7.5999 2.00000
19 -7.5327 2.00000
20 -7.2252 2.00000
21 -7.0676 2.00000
22 -6.8532 2.00000
23 -6.2422 2.00196
24 -6.1177 2.02085
25 -5.8972 1.98621
26 0.2858 0.00000
27 0.4149 0.00000
28 0.4939 0.00000
29 0.7857 0.00000
30 0.9115 0.00000
31 0.9764 0.00000
32 1.1328 0.00000
33 1.4649 0.00000
34 1.6117 0.00000
35 1.6748 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3421 2.00000
2 -23.8208 2.00000
3 -23.7816 2.00000
4 -23.2429 2.00000
5 -14.2860 2.00000
6 -13.0887 2.00000
7 -13.0117 2.00000
8 -11.0565 2.00000
9 -10.2764 2.00000
10 -9.7331 2.00000
11 -9.5002 2.00000
12 -9.2985 2.00000
13 -9.1805 2.00000
14 -8.8745 2.00000
15 -8.7242 2.00000
16 -8.6588 2.00000
17 -8.1458 2.00000
18 -7.5982 2.00000
19 -7.5322 2.00000
20 -7.2203 2.00000
21 -7.0743 2.00000
22 -6.8661 2.00000
23 -6.2391 2.00210
24 -6.1167 2.02118
25 -5.8975 1.98700
26 0.2987 0.00000
27 0.4139 0.00000
28 0.5298 0.00000
29 0.6146 0.00000
30 1.0967 0.00000
31 1.2009 0.00000
32 1.3468 0.00000
33 1.4461 0.00000
34 1.5069 0.00000
35 1.7146 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
13.691 -16.776 -0.031 -0.020 0.000 0.039 0.025 -0.001
-16.776 20.586 0.040 0.025 -0.000 -0.050 -0.032 0.001
-0.031 0.040 -10.253 0.013 -0.039 12.666 -0.018 0.053
-0.020 0.025 0.013 -10.259 0.062 -0.018 12.674 -0.083
0.000 -0.000 -0.039 0.062 -10.364 0.053 -0.083 12.814
0.039 -0.050 12.666 -0.018 0.053 -15.566 0.024 -0.071
0.025 -0.032 -0.018 12.674 -0.083 0.024 -15.577 0.111
-0.001 0.001 0.053 -0.083 12.814 -0.071 0.111 -15.765
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.111 0.066 -0.003 0.045 0.027 -0.001
0.580 0.140 0.102 0.063 -0.001 0.020 0.012 -0.000
0.111 0.102 2.257 -0.028 0.077 0.272 -0.018 0.054
0.066 0.063 -0.028 2.292 -0.123 -0.018 0.285 -0.084
-0.003 -0.001 0.077 -0.123 2.488 0.053 -0.085 0.425
0.045 0.020 0.272 -0.018 0.053 0.037 -0.005 0.015
0.027 0.012 -0.018 0.285 -0.085 -0.005 0.041 -0.024
-0.001 -0.000 0.054 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 314.67210 1190.18568 -406.12903 -89.71809 -155.09519 -674.68382
Hartree 975.09369 1650.97603 439.79095 -63.40965 -97.20000 -439.93110
E(xc) -204.55478 -204.10339 -204.97620 0.01770 -0.18008 -0.60211
Local -1865.52253 -3400.65838 -624.47122 153.08906 244.23158 1091.68594
n-local 14.47475 14.60924 15.90705 -0.62766 0.43182 1.14398
augment 7.49144 6.98181 7.93383 0.08157 0.19402 0.67340
Kinetic 747.55087 732.67643 762.16332 0.37548 7.61497 21.35773
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2614080 -1.7995296 -2.2482389 -0.1915901 -0.0028833 -0.3559811
in kB -5.2253540 -2.8831655 -3.6020774 -0.3069614 -0.0046196 -0.5703448
external PRESSURE = -3.9035323 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
-----------------------------------------------------------------------------------------------
-.404E+02 0.178E+03 0.554E+02 0.405E+02 -.191E+03 -.635E+02 -.725E-01 0.128E+02 0.810E+01 0.114E-04 -.158E-03 -.888E-04
-.180E+03 -.631E+02 0.949E+02 0.194E+03 0.680E+02 -.100E+03 -.140E+02 -.476E+01 0.525E+01 -.794E-04 0.657E-04 -.684E-04
0.956E+02 0.496E+02 -.201E+03 -.960E+02 -.543E+02 0.223E+03 0.257E+00 0.460E+01 -.216E+02 -.175E-03 0.369E-04 -.240E-03
0.126E+03 -.130E+03 0.865E+02 -.142E+03 0.133E+03 -.103E+03 0.162E+02 -.233E+01 0.158E+02 0.119E-03 0.225E-03 -.500E-04
0.104E+03 0.146E+03 -.234E+02 -.106E+03 -.149E+03 0.238E+02 0.234E+01 0.252E+01 -.267E+00 0.121E-03 -.365E-03 -.254E-03
-.166E+03 0.869E+02 0.392E+02 0.169E+03 -.886E+02 -.396E+02 -.317E+01 0.164E+01 0.395E+00 -.151E-03 0.419E-05 0.459E-05
0.104E+03 -.106E+03 -.127E+03 -.105E+03 0.108E+03 0.129E+03 0.697E+00 -.230E+01 -.111E+01 -.468E-04 0.470E-03 -.104E-04
-.530E+02 -.157E+03 0.832E+02 0.539E+02 0.161E+03 -.841E+02 -.140E+01 -.324E+01 0.123E+01 -.633E-04 -.292E-04 0.151E-04
0.669E+01 0.392E+02 -.342E+02 -.651E+01 -.416E+02 0.363E+02 -.130E+00 0.247E+01 -.209E+01 -.640E-05 -.421E-04 -.169E-04
0.434E+02 0.200E+02 0.275E+02 -.457E+02 -.204E+02 -.296E+02 0.234E+01 0.392E+00 0.206E+01 0.267E-04 -.193E-04 0.118E-04
-.271E+02 0.253E+02 0.419E+02 0.281E+02 -.267E+02 -.447E+02 -.946E+00 0.137E+01 0.276E+01 -.202E-04 0.535E-05 0.611E-05
-.441E+02 0.124E+02 -.280E+02 0.463E+02 -.127E+02 0.303E+02 -.219E+01 0.266E+00 -.230E+01 -.190E-04 0.967E-05 -.457E-05
0.499E+02 -.187E+02 -.115E+02 -.532E+02 0.195E+02 0.115E+02 0.313E+01 -.777E+00 0.385E-01 0.228E-04 0.241E-04 0.291E-04
-.107E+02 -.288E+02 -.466E+02 0.123E+02 0.303E+02 0.490E+02 -.159E+01 -.143E+01 -.235E+01 -.216E-04 0.489E-04 0.125E-04
-.685E+00 -.658E+01 0.157E+02 0.278E+01 0.102E+02 -.188E+02 -.203E+01 -.363E+01 0.297E+01 0.383E-05 -.158E-04 0.299E-04
0.269E+01 -.251E+02 0.489E+02 -.329E+01 0.261E+02 -.520E+02 0.615E+00 -.959E+00 0.303E+01 -.123E-05 0.113E-05 0.135E-04
-.283E+02 -.409E+02 -.155E+02 0.297E+02 0.430E+02 0.171E+02 -.139E+01 -.223E+01 -.175E+01 -.505E-04 -.150E-04 -.155E-04
0.169E+02 0.113E+02 -.129E+02 -.190E+02 -.152E+02 0.159E+02 0.203E+01 0.365E+01 -.298E+01 0.270E-04 0.189E-04 0.559E-05
-----------------------------------------------------------------------------------------------
-.741E+00 -.804E+01 -.714E+01 -.391E-13 0.675E-13 0.497E-13 0.717E+00 0.804E+01 0.714E+01 -.302E-03 0.265E-03 -.621E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76388 2.21823 4.99656 0.098679 -0.059658 -0.006083
5.91831 4.56152 4.28729 0.004641 0.102804 -0.047983
3.11656 3.50913 6.70815 -0.058015 -0.124311 -0.017438
3.49385 5.55374 5.00323 0.762736 0.305047 -0.709891
3.36089 2.13327 5.83984 -0.137994 0.044921 0.056731
6.15680 2.96069 4.54937 -0.063465 -0.055022 -0.033753
2.91048 5.12040 6.46217 -0.150681 -0.031097 0.405355
4.97280 5.89829 4.30041 -0.548879 -0.093084 0.396581
3.42553 1.00651 6.80081 0.048383 0.062906 0.057028
2.25021 1.94749 4.85921 0.054617 -0.006953 0.021773
6.59812 2.33053 3.28124 0.043981 -0.008972 -0.031285
7.17585 2.83120 5.62390 0.005022 -0.041521 0.035007
1.47268 5.47120 6.45376 -0.124096 -0.029649 0.064672
3.65579 5.79830 7.55469 0.007370 0.097783 0.036970
3.39454 9.31449 5.06119 0.068983 0.028984 -0.150799
4.69788 6.33677 2.91248 0.018856 0.008990 -0.049946
5.63643 6.95066 5.12317 0.042377 -0.043779 -0.086057
3.10024 8.78276 5.49311 -0.072515 -0.157388 0.059120
-----------------------------------------------------------------------------------
total drift: -0.023616 -0.002961 0.001641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2819708255 eV
energy without entropy= -91.2999627192 energy(sigma->0) = -91.28796812
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.233 2.982 0.005 4.220
3 1.239 2.970 0.005 4.214
4 1.240 2.963 0.006 4.208
5 0.673 0.957 0.308 1.938
6 0.671 0.956 0.310 1.937
7 0.676 0.972 0.314 1.962
8 0.673 0.947 0.296 1.915
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.328
User time (sec): 159.472
System time (sec): 0.856
Elapsed time (sec): 160.502
Maximum memory used (kb): 892868.
Average memory used (kb): N/A
Minor page faults: 166164
Major page faults: 0
Voluntary context switches: 3578