./iterations/neb0_image04_iter48_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 22:42:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.228 0.482- 5 1.63 6 1.64
2 0.522 0.476 0.400- 6 1.64 8 1.67
3 0.333 0.371 0.662- 5 1.63 7 1.64
4 0.336 0.613 0.577- 18 0.98 7 1.66
5 0.332 0.235 0.571- 9 1.49 10 1.49 3 1.63 1 1.63
6 0.589 0.331 0.439- 11 1.47 12 1.48 1 1.64 2 1.64
7 0.277 0.520 0.702- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.521 0.643 0.405- 17 1.49 15 1.50 16 1.50 2 1.67
9 0.331 0.120 0.665- 5 1.49
10 0.213 0.233 0.481- 5 1.49
11 0.655 0.266 0.324- 6 1.47
12 0.687 0.343 0.549- 6 1.48
13 0.129 0.526 0.703- 7 1.49
14 0.340 0.564 0.828- 7 1.48
15 0.395 0.724 0.401- 8 1.50
16 0.575 0.687 0.272- 8 1.50
17 0.595 0.690 0.526- 8 1.49
18 0.311 0.702 0.545- 4 0.98
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)
0.468758670 0.228129920 0.482058820
0.522112890 0.476080540 0.399588100
0.332729630 0.371018510 0.662283080
0.336109370 0.612501280 0.577004280
0.332288460 0.235475970 0.571371260
0.589125070 0.331086350 0.438545360
0.277012750 0.519847340 0.701607810
0.521163460 0.643199750 0.405045220
0.331396670 0.119608080 0.664605300
0.213454680 0.233052730 0.480963120
0.654791600 0.265650590 0.324032550
0.687071440 0.342999710 0.549017210
0.128630490 0.526351200 0.703320290
0.339524700 0.564137070 0.827799570
0.395183670 0.724224180 0.400741200
0.574871850 0.686850060 0.272105290
0.595117720 0.690157860 0.525512440
0.310743000 0.702146820 0.545457110
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)
0.46875867 0.22812992 0.48205882
0.52211289 0.47608054 0.39958810
0.33272963 0.37101851 0.66228308
0.33610937 0.61250128 0.57700428
0.33228846 0.23547597 0.57137126
0.58912507 0.33108635 0.43854536
0.27701275 0.51984734 0.70160781
0.52116346 0.64319975 0.40504522
0.33139667 0.11960808 0.66460530
0.21345468 0.23305273 0.48096312
0.65479160 0.26565059 0.32403255
0.68707144 0.34299971 0.54901721
0.12863049 0.52635120 0.70332029
0.33952470 0.56413707 0.82779957
0.39518367 0.72422418 0.40074120
0.57487185 0.68685006 0.27210529
0.59511772 0.69015786 0.52551244
0.31074300 0.70214682 0.54545711
position of ions in cartesian coordinates (Angst):
4.68758670 2.28129920 4.82058820
5.22112890 4.76080540 3.99588100
3.32729630 3.71018510 6.62283080
3.36109370 6.12501280 5.77004280
3.32288460 2.35475970 5.71371260
5.89125070 3.31086350 4.38545360
2.77012750 5.19847340 7.01607810
5.21163460 6.43199750 4.05045220
3.31396670 1.19608080 6.64605300
2.13454680 2.33052730 4.80963120
6.54791600 2.65650590 3.24032550
6.87071440 3.42999710 5.49017210
1.28630490 5.26351200 7.03320290
3.39524700 5.64137070 8.27799570
3.95183670 7.24224180 4.00741200
5.74871850 6.86850060 2.72105290
5.95117720 6.90157860 5.25512440
3.10743000 7.02146820 5.45457110
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4066 (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) : 0.3710520E+03 (-0.1431321E+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 = 1065.73466852
-Hartree energ DENC = -2858.52974265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29483702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01137216
eigenvalues EBANDS = -269.16117334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.05203538 eV
energy without entropy = 371.06340753 energy(sigma->0) = 371.05582610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3662377E+03 (-0.3535351E+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 = 1065.73466852
-Hartree energ DENC = -2858.52974265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29483702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00289865
eigenvalues EBANDS = -635.41311861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.81436091 eV
energy without entropy = 4.81146227 energy(sigma->0) = 4.81339470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9992490E+02 (-0.9958099E+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 = 1065.73466852
-Hartree energ DENC = -2858.52974265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29483702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02974421
eigenvalues EBANDS = -735.36486016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.11053507 eV
energy without entropy = -95.14027928 energy(sigma->0) = -95.12044981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4481493E+01 (-0.4465392E+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 = 1065.73466852
-Hartree energ DENC = -2858.52974265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29483702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02882340
eigenvalues EBANDS = -739.84543232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.59202804 eV
energy without entropy = -99.62085144 energy(sigma->0) = -99.60163584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8902733E-01 (-0.8898086E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6753077 magnetization
Broyden mixing:
rms(total) = 0.22238E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -2858.52974265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29483702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02868679
eigenvalues EBANDS = -739.93432304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.68105537 eV
energy without entropy = -99.70974216 energy(sigma->0) = -99.69061763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) : 0.8510381E+01 (-0.3006060E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1173867 magnetization
Broyden mixing:
rms(total) = 0.11585E+01 rms(broyden)= 0.11581E+01
rms(prec ) = 0.12952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
1.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -2961.34224501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92886024
PAW double counting = 3102.63314785 -3041.04233965
entropy T*S EENTRO = 0.02813167
eigenvalues EBANDS = -633.74604886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17067404 eV
energy without entropy = -91.19880572 energy(sigma->0) = -91.18005127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8558174E+00 (-0.1745316E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0291521 magnetization
Broyden mixing:
rms(total) = 0.48345E+00 rms(broyden)= 0.48338E+00
rms(prec ) = 0.59311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
1.1261 1.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -2988.26441731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01180706
PAW double counting = 4720.79523869 -4659.33065867
entropy T*S EENTRO = 0.03447653
eigenvalues EBANDS = -607.93112270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31485667 eV
energy without entropy = -90.34933321 energy(sigma->0) = -90.32634885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4051158E+00 (-0.5856211E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0524767 magnetization
Broyden mixing:
rms(total) = 0.16543E+00 rms(broyden)= 0.16541E+00
rms(prec ) = 0.23091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
2.1622 1.1062 1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3003.97682660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.26048567
PAW double counting = 5449.05356311 -5387.59353176
entropy T*S EENTRO = 0.03200087
eigenvalues EBANDS = -593.05525186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90974085 eV
energy without entropy = -89.94174172 energy(sigma->0) = -89.92040780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9349475E-01 (-0.1277710E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0538103 magnetization
Broyden mixing:
rms(total) = 0.46537E-01 rms(broyden)= 0.46518E-01
rms(prec ) = 0.94913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
2.2857 1.1199 1.1199 1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3020.05211363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24055931
PAW double counting = 5723.33273430 -5661.92557421
entropy T*S EENTRO = 0.02867102
eigenvalues EBANDS = -577.81034261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81624610 eV
energy without entropy = -89.84491712 energy(sigma->0) = -89.82580311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9792659E-02 (-0.3819894E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0459805 magnetization
Broyden mixing:
rms(total) = 0.32958E-01 rms(broyden)= 0.32946E-01
rms(prec ) = 0.65704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
2.1119 2.0077 1.0789 1.0789 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3026.78232907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52369152
PAW double counting = 5751.50647412 -5690.10832936
entropy T*S EENTRO = 0.02616959
eigenvalues EBANDS = -571.34194995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80645344 eV
energy without entropy = -89.83262303 energy(sigma->0) = -89.81517664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6253992E-03 (-0.6223061E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0480463 magnetization
Broyden mixing:
rms(total) = 0.12924E-01 rms(broyden)= 0.12921E-01
rms(prec ) = 0.39483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
2.4886 2.4200 1.1112 1.1112 0.9444 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3030.06252843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57622467
PAW double counting = 5717.25201801 -5655.82788610
entropy T*S EENTRO = 0.02559090
eigenvalues EBANDS = -568.14031760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80707884 eV
energy without entropy = -89.83266974 energy(sigma->0) = -89.81560914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2297719E-02 (-0.3430341E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0488800 magnetization
Broyden mixing:
rms(total) = 0.11823E-01 rms(broyden)= 0.11820E-01
rms(prec ) = 0.25520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
2.8234 2.5229 0.8743 1.2034 1.2034 1.0845 1.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3033.61732962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66311746
PAW double counting = 5704.26827676 -5642.82860432
entropy T*S EENTRO = 0.02469204
eigenvalues EBANDS = -564.68934860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80937656 eV
energy without entropy = -89.83406860 energy(sigma->0) = -89.81760724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.4289511E-02 (-0.2648442E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0477475 magnetization
Broyden mixing:
rms(total) = 0.63839E-02 rms(broyden)= 0.63808E-02
rms(prec ) = 0.14129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7258
3.9820 2.5523 2.1698 0.8845 1.0833 1.0833 1.0255 1.0255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3035.58829465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68796122
PAW double counting = 5698.95982513 -5637.51472419
entropy T*S EENTRO = 0.02357022
eigenvalues EBANDS = -562.75182351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81366607 eV
energy without entropy = -89.83723629 energy(sigma->0) = -89.82152281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4175766E-02 (-0.1310067E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0473120 magnetization
Broyden mixing:
rms(total) = 0.60772E-02 rms(broyden)= 0.60756E-02
rms(prec ) = 0.93651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6908
4.1909 2.6413 2.1954 1.1396 1.1396 0.9082 0.9082 1.0471 1.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3036.70657798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70068755
PAW double counting = 5702.69685103 -5641.24862761
entropy T*S EENTRO = 0.02322496
eigenvalues EBANDS = -561.65321950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81784184 eV
energy without entropy = -89.84106680 energy(sigma->0) = -89.82558349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1926087E-02 (-0.4446603E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0476381 magnetization
Broyden mixing:
rms(total) = 0.25989E-02 rms(broyden)= 0.25968E-02
rms(prec ) = 0.50898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
4.9153 2.6856 2.2724 1.1388 1.1388 1.1415 1.1415 0.8731 0.9845 0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3036.88024612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69702491
PAW double counting = 5699.05914286 -5637.61074812
entropy T*S EENTRO = 0.02347389
eigenvalues EBANDS = -561.47823506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81976792 eV
energy without entropy = -89.84324181 energy(sigma->0) = -89.82759255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1863586E-02 (-0.2776333E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0477805 magnetization
Broyden mixing:
rms(total) = 0.28008E-02 rms(broyden)= 0.27998E-02
rms(prec ) = 0.41560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8570
5.9594 2.8757 2.4829 1.7935 1.1578 1.1578 1.1047 1.1047 0.8690 0.9607
0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3036.92565663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69130751
PAW double counting = 5699.72110272 -5638.27288226
entropy T*S EENTRO = 0.02356481
eigenvalues EBANDS = -561.42888738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82163151 eV
energy without entropy = -89.84519632 energy(sigma->0) = -89.82948645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.8591368E-03 (-0.8580208E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0477730 magnetization
Broyden mixing:
rms(total) = 0.13445E-02 rms(broyden)= 0.13441E-02
rms(prec ) = 0.21006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8356
6.1451 2.9027 2.2237 2.2237 1.1501 1.1501 1.1033 1.1033 1.1787 1.0998
0.9053 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3036.97937299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69041289
PAW double counting = 5700.75498970 -5639.30712617
entropy T*S EENTRO = 0.02347417
eigenvalues EBANDS = -561.37468796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82249065 eV
energy without entropy = -89.84596482 energy(sigma->0) = -89.83031537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4755384E-03 (-0.9180203E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0476967 magnetization
Broyden mixing:
rms(total) = 0.11080E-02 rms(broyden)= 0.11069E-02
rms(prec ) = 0.15440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8851
6.7966 3.4782 2.3847 2.3847 1.1625 1.1625 1.0604 1.0604 1.1349 1.1349
0.9225 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3036.96227071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68800371
PAW double counting = 5700.41219767 -5638.96443403
entropy T*S EENTRO = 0.02343310
eigenvalues EBANDS = -561.38971563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82296618 eV
energy without entropy = -89.84639929 energy(sigma->0) = -89.83077722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1584311E-03 (-0.1560183E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0476843 magnetization
Broyden mixing:
rms(total) = 0.62666E-03 rms(broyden)= 0.62654E-03
rms(prec ) = 0.87335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
7.1471 3.6616 2.4430 2.4430 1.1764 1.1764 1.4622 1.0615 1.0615 1.1174
1.1174 0.9738 0.8963 0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3036.96331930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68777327
PAW double counting = 5700.70349682 -5639.25579573
entropy T*S EENTRO = 0.02348930
eigenvalues EBANDS = -561.38858869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82312462 eV
energy without entropy = -89.84661392 energy(sigma->0) = -89.83095438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.9645658E-04 (-0.2156215E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0477077 magnetization
Broyden mixing:
rms(total) = 0.35490E-03 rms(broyden)= 0.35405E-03
rms(prec ) = 0.51060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9740
7.7085 4.3547 2.6860 2.4378 1.9620 1.1692 1.1692 1.0517 1.0517 1.1171
1.1171 1.0573 0.9180 0.9180 0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3036.94803618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68749130
PAW double counting = 5700.78284799 -5639.33501293
entropy T*S EENTRO = 0.02350693
eigenvalues EBANDS = -561.40383789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82322107 eV
energy without entropy = -89.84672800 energy(sigma->0) = -89.83105671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 446
total energy-change (2. order) :-0.5733255E-04 (-0.5838201E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0477003 magnetization
Broyden mixing:
rms(total) = 0.15593E-03 rms(broyden)= 0.15578E-03
rms(prec ) = 0.22093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9586
7.8258 4.5055 2.6869 2.5016 2.1154 1.1232 1.1232 1.3171 1.0821 1.0821
1.1165 1.1165 1.0091 0.9402 0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3036.94419999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68770255
PAW double counting = 5701.13913344 -5639.69138740
entropy T*S EENTRO = 0.02348048
eigenvalues EBANDS = -561.40782720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82327840 eV
energy without entropy = -89.84675888 energy(sigma->0) = -89.83110523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1848947E-04 (-0.3086408E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0476877 magnetization
Broyden mixing:
rms(total) = 0.13693E-03 rms(broyden)= 0.13683E-03
rms(prec ) = 0.17973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
7.8805 4.8708 2.9349 2.4780 2.1800 2.1800 1.1466 1.1466 1.0691 1.0691
1.1155 1.1155 1.0536 1.0536 0.8848 0.9050 0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3036.94712112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68789616
PAW double counting = 5701.06242539 -5639.61469302
entropy T*S EENTRO = 0.02347926
eigenvalues EBANDS = -561.40510328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82329689 eV
energy without entropy = -89.84677616 energy(sigma->0) = -89.83112332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.7671018E-05 (-0.1372446E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0476877 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.73466852
-Hartree energ DENC = -3036.94760856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68785927
PAW double counting = 5700.90090800 -5639.45317039
entropy T*S EENTRO = 0.02348866
eigenvalues EBANDS = -561.40460126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82330457 eV
energy without entropy = -89.84679323 energy(sigma->0) = -89.83113412
--------------------------------------------------------------------------------------------------------
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 -79.5727 2 -79.4986 3 -79.7460 4 -79.7830 5 -93.0468
6 -92.9877 7 -93.1868 8 -92.6376 9 -39.5734 10 -39.5941
11 -39.5946 12 -39.5997 13 -39.8846 14 -39.8080 15 -39.4577
16 -39.1685 17 -39.5396 18 -43.9212
E-fermi : -5.6382 XC(G=0): -2.6140 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3392 2.00000
2 -23.9475 2.00000
3 -23.5967 2.00000
4 -23.2168 2.00000
5 -14.2027 2.00000
6 -13.3671 2.00000
7 -12.7636 2.00000
8 -11.4540 2.00000
9 -10.5037 2.00000
10 -10.1066 2.00000
11 -9.4283 2.00000
12 -9.3807 2.00000
13 -8.8568 2.00000
14 -8.7953 2.00000
15 -8.3172 2.00000
16 -8.1656 2.00000
17 -7.9011 2.00000
18 -7.2552 2.00000
19 -7.1796 2.00000
20 -6.9372 2.00000
21 -6.8462 2.00000
22 -6.2083 2.00042
23 -6.1879 2.00071
24 -5.9438 2.05278
25 -5.7880 1.95153
26 -0.0141 0.00000
27 0.1948 0.00000
28 0.3463 0.00000
29 0.6745 0.00000
30 0.8711 0.00000
31 1.1599 0.00000
32 1.3414 0.00000
33 1.4936 0.00000
34 1.6099 0.00000
35 1.7250 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3395 2.00000
2 -23.9482 2.00000
3 -23.5971 2.00000
4 -23.2173 2.00000
5 -14.2030 2.00000
6 -13.3675 2.00000
7 -12.7639 2.00000
8 -11.4547 2.00000
9 -10.5023 2.00000
10 -10.1077 2.00000
11 -9.4305 2.00000
12 -9.3807 2.00000
13 -8.8558 2.00000
14 -8.7956 2.00000
15 -8.3175 2.00000
16 -8.1664 2.00000
17 -7.9022 2.00000
18 -7.2558 2.00000
19 -7.1811 2.00000
20 -6.9395 2.00000
21 -6.8471 2.00000
22 -6.2046 2.00046
23 -6.1895 2.00068
24 -5.9458 2.05187
25 -5.7909 1.95998
26 0.1454 0.00000
27 0.2077 0.00000
28 0.4034 0.00000
29 0.6237 0.00000
30 0.7654 0.00000
31 0.9647 0.00000
32 1.2114 0.00000
33 1.4448 0.00000
34 1.6403 0.00000
35 1.7316 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3396 2.00000
2 -23.9480 2.00000
3 -23.5972 2.00000
4 -23.2174 2.00000
5 -14.2022 2.00000
6 -13.3675 2.00000
7 -12.7658 2.00000
8 -11.4542 2.00000
9 -10.4994 2.00000
10 -10.1072 2.00000
11 -9.4287 2.00000
12 -9.3889 2.00000
13 -8.8554 2.00000
14 -8.7957 2.00000
15 -8.3180 2.00000
16 -8.1686 2.00000
17 -7.9014 2.00000
18 -7.2572 2.00000
19 -7.1749 2.00000
20 -6.9361 2.00000
21 -6.8437 2.00000
22 -6.2097 2.00041
23 -6.1852 2.00076
24 -5.9530 2.04855
25 -5.7829 1.93565
26 -0.0255 0.00000
27 0.2619 0.00000
28 0.2976 0.00000
29 0.6818 0.00000
30 0.9579 0.00000
31 1.0123 0.00000
32 1.1779 0.00000
33 1.5391 0.00000
34 1.5895 0.00000
35 1.6710 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3397 2.00000
2 -23.9480 2.00000
3 -23.5972 2.00000
4 -23.2173 2.00000
5 -14.2030 2.00000
6 -13.3673 2.00000
7 -12.7640 2.00000
8 -11.4547 2.00000
9 -10.5034 2.00000
10 -10.1071 2.00000
11 -9.4290 2.00000
12 -9.3808 2.00000
13 -8.8568 2.00000
14 -8.7967 2.00000
15 -8.3171 2.00000
16 -8.1668 2.00000
17 -7.9024 2.00000
18 -7.2553 2.00000
19 -7.1806 2.00000
20 -6.9379 2.00000
21 -6.8461 2.00000
22 -6.2098 2.00040
23 -6.1896 2.00068
24 -5.9428 2.05325
25 -5.7891 1.95485
26 0.0814 0.00000
27 0.1828 0.00000
28 0.3993 0.00000
29 0.6082 0.00000
30 0.8215 0.00000
31 1.1771 0.00000
32 1.2823 0.00000
33 1.4183 0.00000
34 1.5106 0.00000
35 1.7603 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3396 2.00000
2 -23.9482 2.00000
3 -23.5970 2.00000
4 -23.2172 2.00000
5 -14.2022 2.00000
6 -13.3676 2.00000
7 -12.7658 2.00000
8 -11.4543 2.00000
9 -10.4978 2.00000
10 -10.1078 2.00000
11 -9.4305 2.00000
12 -9.3883 2.00000
13 -8.8539 2.00000
14 -8.7954 2.00000
15 -8.3177 2.00000
16 -8.1689 2.00000
17 -7.9020 2.00000
18 -7.2567 2.00000
19 -7.1752 2.00000
20 -6.9378 2.00000
21 -6.8439 2.00000
22 -6.2055 2.00045
23 -6.1861 2.00074
24 -5.9546 2.04783
25 -5.7853 1.94320
26 0.0784 0.00000
27 0.2958 0.00000
28 0.3875 0.00000
29 0.5881 0.00000
30 0.7991 0.00000
31 1.1499 0.00000
32 1.1561 0.00000
33 1.3348 0.00000
34 1.4662 0.00000
35 1.6666 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.9481 2.00000
3 -23.5973 2.00000
4 -23.2173 2.00000
5 -14.2022 2.00000
6 -13.3675 2.00000
7 -12.7659 2.00000
8 -11.4543 2.00000
9 -10.4989 2.00000
10 -10.1073 2.00000
11 -9.4291 2.00000
12 -9.3885 2.00000
13 -8.8550 2.00000
14 -8.7965 2.00000
15 -8.3173 2.00000
16 -8.1693 2.00000
17 -7.9018 2.00000
18 -7.2564 2.00000
19 -7.1751 2.00000
20 -6.9363 2.00000
21 -6.8428 2.00000
22 -6.2105 2.00040
23 -6.1863 2.00074
24 -5.9515 2.04926
25 -5.7834 1.93708
26 0.0164 0.00000
27 0.2021 0.00000
28 0.4330 0.00000
29 0.7034 0.00000
30 0.8871 0.00000
31 1.0254 0.00000
32 1.2932 0.00000
33 1.3877 0.00000
34 1.5120 0.00000
35 1.5317 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3396 2.00000
2 -23.9480 2.00000
3 -23.5971 2.00000
4 -23.2173 2.00000
5 -14.2030 2.00000
6 -13.3674 2.00000
7 -12.7640 2.00000
8 -11.4548 2.00000
9 -10.5018 2.00000
10 -10.1077 2.00000
11 -9.4308 2.00000
12 -9.3804 2.00000
13 -8.8553 2.00000
14 -8.7965 2.00000
15 -8.3169 2.00000
16 -8.1672 2.00000
17 -7.9028 2.00000
18 -7.2550 2.00000
19 -7.1810 2.00000
20 -6.9394 2.00000
21 -6.8462 2.00000
22 -6.2055 2.00045
23 -6.1903 2.00067
24 -5.9443 2.05255
25 -5.7913 1.96141
26 0.1540 0.00000
27 0.2345 0.00000
28 0.4884 0.00000
29 0.6472 0.00000
30 0.8100 0.00000
31 0.9630 0.00000
32 1.1944 0.00000
33 1.3619 0.00000
34 1.5841 0.00000
35 1.6646 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3392 2.00000
2 -23.9477 2.00000
3 -23.5967 2.00000
4 -23.2169 2.00000
5 -14.2020 2.00000
6 -13.3673 2.00000
7 -12.7655 2.00000
8 -11.4541 2.00000
9 -10.4971 2.00000
10 -10.1076 2.00000
11 -9.4305 2.00000
12 -9.3879 2.00000
13 -8.8531 2.00000
14 -8.7960 2.00000
15 -8.3166 2.00000
16 -8.1693 2.00000
17 -7.9021 2.00000
18 -7.2555 2.00000
19 -7.1747 2.00000
20 -6.9371 2.00000
21 -6.8425 2.00000
22 -6.2059 2.00045
23 -6.1863 2.00074
24 -5.9527 2.04871
25 -5.7850 1.94233
26 0.0986 0.00000
27 0.2587 0.00000
28 0.4585 0.00000
29 0.6122 0.00000
30 0.9092 0.00000
31 1.1448 0.00000
32 1.2554 0.00000
33 1.3283 0.00000
34 1.3964 0.00000
35 1.6498 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
13.658 -16.733 -0.051 -0.023 0.010 0.065 0.029 -0.012
-16.733 20.531 0.065 0.030 -0.012 -0.082 -0.037 0.015
-0.051 0.065 -10.234 0.013 -0.039 12.639 -0.017 0.052
-0.023 0.030 0.013 -10.229 0.061 -0.017 12.631 -0.081
0.010 -0.012 -0.039 0.061 -10.313 0.052 -0.081 12.744
0.065 -0.082 12.639 -0.017 0.052 -15.527 0.023 -0.070
0.029 -0.037 -0.017 12.631 -0.081 0.023 -15.517 0.109
-0.012 0.015 0.052 -0.081 12.744 -0.070 0.109 -15.668
total augmentation occupancy for first ion, spin component: 1
3.016 0.575 0.182 0.080 -0.034 0.073 0.032 -0.014
0.575 0.143 0.167 0.075 -0.031 0.034 0.015 -0.006
0.182 0.167 2.291 -0.025 0.076 0.295 -0.017 0.053
0.080 0.075 -0.025 2.297 -0.123 -0.017 0.290 -0.083
-0.034 -0.031 0.076 -0.123 2.447 0.053 -0.083 0.401
0.073 0.034 0.295 -0.017 0.053 0.043 -0.005 0.015
0.032 0.015 -0.017 0.290 -0.083 -0.005 0.042 -0.023
-0.014 -0.006 0.053 -0.083 0.401 0.015 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -54.86540 1256.73365 -136.13568 -80.36318 -81.06972 -689.38651
Hartree 716.58452 1636.50831 683.85274 -47.42278 -46.64975 -489.90242
E(xc) -204.53529 -203.47176 -204.57112 -0.05262 -0.24540 -0.53154
Local -1250.83751 -3433.91691 -1143.40158 121.56027 120.61818 1166.19242
n-local 15.83178 15.53578 16.51769 -1.85554 1.03290 1.00571
augment 7.91204 5.91885 8.11440 0.61761 0.33073 0.40150
Kinetic 761.07457 710.54067 767.13689 9.21414 5.76534 10.39684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3022376 -4.6183544 -0.9536104 1.6979023 -0.2177137 -1.8240009
in kB -2.0864155 -7.3994227 -1.5278529 2.7203405 -0.3488160 -2.9223729
external PRESSURE = -3.6712304 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.206E+03 0.679E+02 0.498E+02 -.227E+03 -.774E+02 -.385E+01 0.209E+02 0.948E+01 -.109E-04 -.245E-03 -.206E-03
-.534E+02 -.394E+02 0.145E+03 0.408E+02 0.365E+02 -.154E+03 0.126E+02 0.330E+01 0.881E+01 0.100E-03 0.970E-05 -.246E-03
0.455E+02 0.647E+02 -.163E+03 -.339E+02 -.673E+02 0.173E+03 -.119E+02 0.280E+01 -.962E+01 -.174E-03 -.190E-04 0.149E-03
0.530E+02 -.138E+03 -.710E+01 -.326E+02 0.120E+03 -.469E+01 -.208E+02 0.182E+02 0.121E+02 -.123E-03 0.358E-03 0.168E-03
0.120E+03 0.145E+03 -.149E+02 -.122E+03 -.148E+03 0.149E+02 0.174E+01 0.197E+01 0.596E-01 0.547E-04 -.138E-04 -.623E-05
-.176E+03 0.562E+02 0.415E+02 0.179E+03 -.580E+02 -.413E+02 -.387E+01 0.197E+01 -.220E+00 -.208E-04 -.248E-03 -.290E-04
0.113E+03 -.614E+02 -.155E+03 -.114E+03 0.633E+02 0.157E+03 0.174E+01 -.175E+01 -.242E+01 -.600E-05 -.537E-05 0.343E-04
-.552E+02 -.141E+03 0.595E+02 0.576E+02 0.147E+03 -.612E+02 -.235E+01 -.631E+01 0.127E+01 -.372E-04 0.271E-03 -.145E-03
0.993E+01 0.419E+02 -.302E+02 -.995E+01 -.444E+02 0.321E+02 0.434E-02 0.246E+01 -.201E+01 -.144E-04 -.181E-04 -.246E-04
0.460E+02 0.168E+02 0.260E+02 -.484E+02 -.169E+02 -.279E+02 0.248E+01 0.613E-01 0.191E+01 0.155E-04 -.128E-04 0.114E-04
-.334E+02 0.235E+02 0.382E+02 0.349E+02 -.249E+02 -.410E+02 -.145E+01 0.150E+01 0.251E+01 -.860E-05 -.162E-04 0.361E-05
-.467E+02 0.444E+01 -.277E+02 0.489E+02 -.405E+01 0.302E+02 -.212E+01 -.214E+00 -.237E+01 0.159E-04 -.634E-05 -.124E-04
0.506E+02 -.781E+01 -.147E+02 -.539E+02 0.789E+01 0.148E+02 0.318E+01 -.151E+00 -.101E-01 0.631E-05 -.607E-05 0.380E-04
-.740E+01 -.182E+02 -.491E+02 0.879E+01 0.192E+02 0.521E+02 -.142E+01 -.100E+01 -.276E+01 -.296E-04 0.983E-05 0.168E-04
0.201E+02 -.379E+02 0.254E+02 -.225E+02 0.394E+02 -.260E+02 0.238E+01 -.166E+01 0.228E+00 0.207E-04 0.326E-04 -.192E-04
-.187E+02 -.233E+02 0.389E+02 0.201E+02 0.241E+02 -.415E+02 -.969E+00 -.913E+00 0.271E+01 -.197E-04 0.235E-04 0.138E-05
-.345E+02 -.288E+02 -.234E+02 0.362E+02 0.298E+02 0.258E+02 -.148E+01 -.984E+00 -.256E+01 -.268E-04 0.252E-04 -.279E-04
0.369E+02 -.958E+02 0.234E+02 -.388E+02 0.102E+03 -.256E+02 0.186E+01 -.719E+01 0.274E+01 0.356E-04 -.508E-04 0.417E-04
-----------------------------------------------------------------------------------------------
0.242E+02 -.330E+02 -.199E+02 -.284E-13 0.284E-13 0.497E-13 -.242E+02 0.330E+02 0.199E+02 -.222E-03 0.884E-04 -.252E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68759 2.28130 4.82059 0.062633 -0.086950 -0.019921
5.22113 4.76081 3.99588 0.044204 0.386571 -0.044549
3.32730 3.71019 6.62283 -0.242119 0.222937 0.496009
3.36109 6.12501 5.77004 -0.368554 0.306294 0.303339
3.32288 2.35476 5.71371 -0.256886 -0.301905 0.051249
5.89125 3.31086 4.38545 -0.259740 0.208780 -0.077701
2.77013 5.19847 7.01608 0.297844 0.157417 -0.607441
5.21163 6.43200 4.05045 0.042412 -0.066708 -0.354905
3.31397 1.19608 6.64605 -0.008972 -0.053570 -0.033951
2.13455 2.33053 4.80963 0.040547 0.032016 0.034427
6.54792 2.65651 3.24033 0.084668 0.085243 -0.327832
6.87071 3.43000 5.49017 0.049828 0.179197 0.190366
1.28630 5.26351 7.03320 -0.095085 -0.071554 0.101062
3.39525 5.64137 8.27800 -0.031128 -0.087365 0.250101
3.95184 7.24224 4.00741 0.021999 -0.120354 -0.410054
5.74872 6.86850 2.72105 0.478088 -0.123859 0.137576
5.95118 6.90158 5.25512 0.236101 0.015472 -0.184048
3.10743 7.02147 5.45457 -0.095840 -0.681660 0.496274
-----------------------------------------------------------------------------------
total drift: -0.011711 0.003436 -0.010201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8233045653 eV
energy without entropy= -89.8467932292 energy(sigma->0) = -89.83113412
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.974 0.006 4.219
2 1.232 2.965 0.004 4.201
3 1.233 2.987 0.005 4.224
4 1.244 2.956 0.009 4.209
5 0.673 0.966 0.316 1.955
6 0.672 0.962 0.308 1.942
7 0.674 0.961 0.298 1.933
8 0.679 0.949 0.202 1.830
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.155 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 9.16 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.068
User time (sec): 159.792
System time (sec): 1.276
Elapsed time (sec): 161.437
Maximum memory used (kb): 896004.
Average memory used (kb): N/A
Minor page faults: 153574
Major page faults: 0
Voluntary context switches: 6261