./iterations/neb0_image08_iter4_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 20:38:09
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 0.472 0.219 0.493- 6 1.62 5 1.65
2 0.564 0.454 0.393- 8 1.63 6 1.67
3 0.328 0.355 0.672- 5 1.59 7 1.67
4 0.356 0.598 0.549- 7 1.71 8 1.89
5 0.335 0.222 0.585- 9 1.48 10 1.49 3 1.59 1 1.65
6 0.604 0.300 0.444- 11 1.48 12 1.48 1 1.62 2 1.67
7 0.287 0.516 0.683- 14 1.47 13 1.47 3 1.67 4 1.71
8 0.509 0.599 0.440- 17 1.45 16 1.53 2 1.63 4 1.89
9 0.340 0.109 0.680- 5 1.48
10 0.218 0.213 0.494- 5 1.49
11 0.660 0.229 0.327- 6 1.48
12 0.701 0.311 0.555- 6 1.48
13 0.141 0.525 0.674- 7 1.47
14 0.345 0.566 0.807- 7 1.47
15 0.329 0.865 0.406-
16 0.511 0.681 0.310- 8 1.53
17 0.602 0.668 0.528- 8 1.45
18 0.310 0.840 0.493-
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)
0.471874580 0.219465260 0.492747200
0.564102910 0.453930990 0.392811820
0.327913630 0.354862330 0.672441240
0.355512410 0.598375330 0.549369240
0.334776150 0.222183160 0.585131550
0.603890160 0.299727860 0.443584370
0.287157910 0.516323760 0.682553380
0.509029980 0.599476900 0.439666700
0.340039160 0.108705200 0.679960110
0.217860200 0.213241060 0.493902870
0.660299270 0.228826370 0.326672930
0.701328740 0.310969030 0.554931510
0.140750720 0.525416300 0.673501650
0.345353510 0.566401030 0.807476990
0.328602300 0.865252580 0.405675740
0.510506580 0.681057950 0.309692040
0.601568380 0.667973250 0.527815250
0.309519580 0.840329600 0.493123410
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)
0.47187458 0.21946526 0.49274720
0.56410291 0.45393099 0.39281182
0.32791363 0.35486233 0.67244124
0.35551241 0.59837533 0.54936924
0.33477615 0.22218316 0.58513155
0.60389016 0.29972786 0.44358437
0.28715791 0.51632376 0.68255338
0.50902998 0.59947690 0.43966670
0.34003916 0.10870520 0.67996011
0.21786020 0.21324106 0.49390287
0.66029927 0.22882637 0.32667293
0.70132874 0.31096903 0.55493151
0.14075072 0.52541630 0.67350165
0.34535351 0.56640103 0.80747699
0.32860230 0.86525258 0.40567574
0.51050658 0.68105795 0.30969204
0.60156838 0.66797325 0.52781525
0.30951958 0.84032960 0.49312341
position of ions in cartesian coordinates (Angst):
4.71874580 2.19465260 4.92747200
5.64102910 4.53930990 3.92811820
3.27913630 3.54862330 6.72441240
3.55512410 5.98375330 5.49369240
3.34776150 2.22183160 5.85131550
6.03890160 2.99727860 4.43584370
2.87157910 5.16323760 6.82553380
5.09029980 5.99476900 4.39666700
3.40039160 1.08705200 6.79960110
2.17860200 2.13241060 4.93902870
6.60299270 2.28826370 3.26672930
7.01328740 3.10969030 5.54931510
1.40750720 5.25416300 6.73501650
3.45353510 5.66401030 8.07476990
3.28602300 8.65252580 4.05675740
5.10506580 6.81057950 3.09692040
6.01568380 6.67973250 5.27815250
3.09519580 8.40329600 4.93123410
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4074 (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 : 624
total energy-change (2. order) : 0.3672882E+03 (-0.1423394E+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 = 1000.76116848
-Hartree energ DENC = -2802.91310905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.49571930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00871584
eigenvalues EBANDS = -262.78910953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.28820303 eV
energy without entropy = 367.27948718 energy(sigma->0) = 367.28529775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3643102E+03 (-0.3517899E+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 = 1000.76116848
-Hartree energ DENC = -2802.91310905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.49571930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00263736
eigenvalues EBANDS = -627.09318326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.97805081 eV
energy without entropy = 2.97541346 energy(sigma->0) = 2.97717169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9821549E+02 (-0.9783814E+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 = 1000.76116848
-Hartree energ DENC = -2802.91310905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.49571930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01341196
eigenvalues EBANDS = -725.31944287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.23743419 eV
energy without entropy = -95.25084616 energy(sigma->0) = -95.24190485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4427554E+01 (-0.4413536E+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 = 1000.76116848
-Hartree energ DENC = -2802.91310905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.49571930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01412253
eigenvalues EBANDS = -729.74770788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.66498864 eV
energy without entropy = -99.67911117 energy(sigma->0) = -99.66969615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9141318E-01 (-0.9136694E-01)
number of electron 50.0000004 magnetization
augmentation part 2.6713169 magnetization
Broyden mixing:
rms(total) = 0.22128E+01 rms(broyden)= 0.22119E+01
rms(prec ) = 0.27232E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2802.91310905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.49571930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01397614
eigenvalues EBANDS = -729.83897468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.75640183 eV
energy without entropy = -99.77037797 energy(sigma->0) = -99.76106054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8485142E+01 (-0.3123349E+01)
number of electron 50.0000006 magnetization
augmentation part 2.0813573 magnetization
Broyden mixing:
rms(total) = 0.11588E+01 rms(broyden)= 0.11584E+01
rms(prec ) = 0.12905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
1.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2903.88774093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.20388822
PAW double counting = 3074.03398982 -3012.36758730
entropy T*S EENTRO = 0.01193082
eigenvalues EBANDS = -625.66206059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27126029 eV
energy without entropy = -91.28319111 energy(sigma->0) = -91.27523723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8043971E+00 (-0.1611707E+00)
number of electron 50.0000006 magnetization
augmentation part 2.0086421 magnetization
Broyden mixing:
rms(total) = 0.48185E+00 rms(broyden)= 0.48179E+00
rms(prec ) = 0.58792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
1.0912 1.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2926.51826109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.08694918
PAW double counting = 4604.74011923 -4543.13528922
entropy T*S EENTRO = 0.01411532
eigenvalues EBANDS = -604.05081628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46686318 eV
energy without entropy = -90.48097850 energy(sigma->0) = -90.47156829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3735015E+00 (-0.6145632E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0303959 magnetization
Broyden mixing:
rms(total) = 0.16467E+00 rms(broyden)= 0.16465E+00
rms(prec ) = 0.22686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
2.1654 1.0967 1.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2942.58892330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.38909201
PAW double counting = 5344.82890767 -5283.22706595
entropy T*S EENTRO = 0.01589993
eigenvalues EBANDS = -588.90759167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09336165 eV
energy without entropy = -90.10926158 energy(sigma->0) = -90.09866163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8677513E-01 (-0.1428061E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0249377 magnetization
Broyden mixing:
rms(total) = 0.48012E-01 rms(broyden)= 0.47989E-01
rms(prec ) = 0.90438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
2.2941 1.0172 1.0172 1.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2958.72801341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38471102
PAW double counting = 5614.15783495 -5552.61766975
entropy T*S EENTRO = 0.01443425
eigenvalues EBANDS = -573.61420326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00658652 eV
energy without entropy = -90.02102077 energy(sigma->0) = -90.01139794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.9121283E-02 (-0.1767319E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0222832 magnetization
Broyden mixing:
rms(total) = 0.28205E-01 rms(broyden)= 0.28198E-01
rms(prec ) = 0.61349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5290
2.2656 2.2656 0.9350 1.0895 1.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2964.29985366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60399501
PAW double counting = 5625.85421877 -5564.31437136
entropy T*S EENTRO = 0.01551909
eigenvalues EBANDS = -568.25329275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99746524 eV
energy without entropy = -90.01298433 energy(sigma->0) = -90.00263827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1235955E-02 (-0.1500693E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0254120 magnetization
Broyden mixing:
rms(total) = 0.18564E-01 rms(broyden)= 0.18551E-01
rms(prec ) = 0.38503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
2.4719 2.2047 1.0565 1.0565 1.0479 1.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2969.09239278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70365811
PAW double counting = 5585.51503579 -5523.95276870
entropy T*S EENTRO = 0.01754113
eigenvalues EBANDS = -563.58609441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99870120 eV
energy without entropy = -90.01624233 energy(sigma->0) = -90.00454824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2520089E-02 (-0.5504369E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0209635 magnetization
Broyden mixing:
rms(total) = 0.10960E-01 rms(broyden)= 0.10953E-01
rms(prec ) = 0.25821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
2.6510 2.6510 1.2132 1.2132 0.9588 1.0227 1.0227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2971.46442412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77056001
PAW double counting = 5588.03381820 -5526.47030316
entropy T*S EENTRO = 0.01675035
eigenvalues EBANDS = -561.28394223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00122128 eV
energy without entropy = -90.01797163 energy(sigma->0) = -90.00680473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3895005E-02 (-0.3412747E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0252701 magnetization
Broyden mixing:
rms(total) = 0.10384E-01 rms(broyden)= 0.10379E-01
rms(prec ) = 0.17459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
3.4304 2.5892 2.0807 0.9138 1.0880 1.0880 1.0020 1.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2972.90938629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75397980
PAW double counting = 5560.18087315 -5498.59670640
entropy T*S EENTRO = 0.01746492
eigenvalues EBANDS = -559.84766114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00511629 eV
energy without entropy = -90.02258121 energy(sigma->0) = -90.01093793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2936222E-02 (-0.1229643E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0234570 magnetization
Broyden mixing:
rms(total) = 0.38633E-02 rms(broyden)= 0.38607E-02
rms(prec ) = 0.80596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7805
4.8192 2.5720 2.1612 1.2482 0.9176 1.0995 1.0995 1.0537 1.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2974.62497822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80081538
PAW double counting = 5572.88678259 -5511.30596855
entropy T*S EENTRO = 0.01808146
eigenvalues EBANDS = -558.17910486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00805251 eV
energy without entropy = -90.02613397 energy(sigma->0) = -90.01407967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2993032E-02 (-0.7896564E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0220379 magnetization
Broyden mixing:
rms(total) = 0.42248E-02 rms(broyden)= 0.42216E-02
rms(prec ) = 0.62535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7823
5.4524 2.6015 2.2919 1.5547 1.0127 1.0127 1.0614 1.0614 0.8873 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2975.12210717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80227907
PAW double counting = 5575.62401619 -5514.04612482
entropy T*S EENTRO = 0.01863599
eigenvalues EBANDS = -557.68406448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01104554 eV
energy without entropy = -90.02968154 energy(sigma->0) = -90.01725754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1407679E-02 (-0.2326286E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0230883 magnetization
Broyden mixing:
rms(total) = 0.23823E-02 rms(broyden)= 0.23809E-02
rms(prec ) = 0.36953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8860
6.2624 2.7217 2.7217 1.7082 1.1318 1.1318 1.0088 1.0088 1.1901 1.0041
0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2975.09254944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79377064
PAW double counting = 5574.53189107 -5512.95245599
entropy T*S EENTRO = 0.01885048
eigenvalues EBANDS = -557.70827965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01245322 eV
energy without entropy = -90.03130371 energy(sigma->0) = -90.01873672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1042588E-02 (-0.2231765E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0233888 magnetization
Broyden mixing:
rms(total) = 0.19795E-02 rms(broyden)= 0.19782E-02
rms(prec ) = 0.27286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
6.9212 3.0431 2.4791 2.0851 1.2704 0.9274 1.1095 1.1095 1.0053 1.0053
0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2975.09630296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79115023
PAW double counting = 5574.35906174 -5512.77958397
entropy T*S EENTRO = 0.01878562
eigenvalues EBANDS = -557.70292615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01349581 eV
energy without entropy = -90.03228143 energy(sigma->0) = -90.01975769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2993022E-03 (-0.4291431E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0234712 magnetization
Broyden mixing:
rms(total) = 0.15308E-02 rms(broyden)= 0.15304E-02
rms(prec ) = 0.20535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9148
7.2943 3.4545 2.5284 2.1912 1.5070 1.0334 1.0334 0.9670 0.9670 1.0778
1.0778 0.8803 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2975.01753463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78595999
PAW double counting = 5573.11117344 -5511.53123998
entropy T*S EENTRO = 0.01888458
eigenvalues EBANDS = -557.77735818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01379511 eV
energy without entropy = -90.03267970 energy(sigma->0) = -90.02008997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1797181E-03 (-0.5690376E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0232317 magnetization
Broyden mixing:
rms(total) = 0.62210E-03 rms(broyden)= 0.62030E-03
rms(prec ) = 0.90025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9177
7.4414 3.8807 2.4479 2.4479 1.6742 1.0026 1.0026 1.0346 1.0346 1.0575
1.0575 0.8968 0.9351 0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2975.03905716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78713113
PAW double counting = 5574.13141085 -5512.55191638
entropy T*S EENTRO = 0.01905235
eigenvalues EBANDS = -557.75691531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01397483 eV
energy without entropy = -90.03302718 energy(sigma->0) = -90.02032561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.7455731E-04 (-0.1115117E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0231897 magnetization
Broyden mixing:
rms(total) = 0.31398E-03 rms(broyden)= 0.31364E-03
rms(prec ) = 0.51784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9960
7.9211 4.6027 2.7378 2.4410 1.8906 1.0299 1.0299 1.2582 1.0133 1.0133
1.0951 1.0951 0.9574 0.9574 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2975.03929996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78734351
PAW double counting = 5574.21566123 -5512.63628826
entropy T*S EENTRO = 0.01909361
eigenvalues EBANDS = -557.75687918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01404939 eV
energy without entropy = -90.03314300 energy(sigma->0) = -90.02041392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.4605184E-04 (-0.8803384E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0231300 magnetization
Broyden mixing:
rms(total) = 0.26110E-03 rms(broyden)= 0.26084E-03
rms(prec ) = 0.38706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9977
8.0854 4.8352 2.8567 2.2998 2.2998 1.6554 1.0129 1.0129 1.0805 1.0805
1.0222 1.0222 0.9777 0.9777 0.8719 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2975.04371711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78796162
PAW double counting = 5574.34414457 -5512.76487171
entropy T*S EENTRO = 0.01912252
eigenvalues EBANDS = -557.75305501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01409544 eV
energy without entropy = -90.03321796 energy(sigma->0) = -90.02046961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1541930E-04 (-0.3648071E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0231499 magnetization
Broyden mixing:
rms(total) = 0.20334E-03 rms(broyden)= 0.20325E-03
rms(prec ) = 0.29113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9913
8.1379 5.0981 2.9679 2.4988 2.2770 1.6650 1.0321 1.0321 1.1467 1.1467
1.0071 1.0071 1.0816 1.0816 0.8812 0.8955 0.8955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2975.03820183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78776975
PAW double counting = 5574.17888453 -5512.59954953
entropy T*S EENTRO = 0.01914111
eigenvalues EBANDS = -557.75847455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01411086 eV
energy without entropy = -90.03325197 energy(sigma->0) = -90.02049123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.3648982E-05 (-0.1639438E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0231499 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.76116848
-Hartree energ DENC = -2975.03613288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78763634
PAW double counting = 5574.00255582 -5512.42322873
entropy T*S EENTRO = 0.01917637
eigenvalues EBANDS = -557.76044110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01411451 eV
energy without entropy = -90.03329088 energy(sigma->0) = -90.02050663
--------------------------------------------------------------------------------------------------------
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 -79.6482 2 -79.9646 3 -79.6819 4 -79.0193 5 -92.9115
6 -93.2003 7 -93.1905 8 -93.6040 9 -39.4383 10 -39.4806
11 -39.7746 12 -39.7456 13 -39.9508 14 -39.9406 15 -39.5763
16 -39.8827 17 -39.8822 18 -39.6377
E-fermi : -5.5944 XC(G=0): -2.6207 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2654 2.00000
2 -23.9213 2.00000
3 -23.4722 2.00000
4 -22.3367 2.00000
5 -14.1678 2.00000
6 -13.1893 2.00000
7 -12.6093 2.00000
8 -10.7336 2.00000
9 -10.3678 2.00000
10 -9.5603 2.00000
11 -9.3074 2.00000
12 -9.1617 2.00000
13 -9.0261 2.00000
14 -8.5553 2.00000
15 -8.4971 2.00000
16 -8.2774 2.00000
17 -8.0181 2.00000
18 -7.5882 2.00000
19 -7.4748 2.00000
20 -7.0247 2.00000
21 -6.9163 2.00000
22 -6.4387 2.00000
23 -6.2567 2.00003
24 -5.9498 2.03070
25 -5.7474 1.96105
26 -0.3282 -0.00000
27 0.1475 0.00000
28 0.4905 0.00000
29 0.5419 0.00000
30 0.7097 0.00000
31 1.0327 0.00000
32 1.2292 0.00000
33 1.4055 0.00000
34 1.5094 0.00000
35 1.7557 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2658 2.00000
2 -23.9218 2.00000
3 -23.4727 2.00000
4 -22.3372 2.00000
5 -14.1680 2.00000
6 -13.1894 2.00000
7 -12.6098 2.00000
8 -10.7343 2.00000
9 -10.3659 2.00000
10 -9.5626 2.00000
11 -9.3087 2.00000
12 -9.1611 2.00000
13 -9.0265 2.00000
14 -8.5550 2.00000
15 -8.4979 2.00000
16 -8.2781 2.00000
17 -8.0187 2.00000
18 -7.5893 2.00000
19 -7.4757 2.00000
20 -7.0268 2.00000
21 -6.9173 2.00000
22 -6.4395 2.00000
23 -6.2522 2.00003
24 -5.9522 2.02973
25 -5.7529 1.97608
26 -0.3317 -0.00000
27 0.2987 0.00000
28 0.4536 0.00000
29 0.6321 0.00000
30 0.7416 0.00000
31 0.8824 0.00000
32 1.0730 0.00000
33 1.2945 0.00000
34 1.5891 0.00000
35 1.7394 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2659 2.00000
2 -23.9217 2.00000
3 -23.4728 2.00000
4 -22.3372 2.00000
5 -14.1675 2.00000
6 -13.1896 2.00000
7 -12.6114 2.00000
8 -10.7325 2.00000
9 -10.3597 2.00000
10 -9.5512 2.00000
11 -9.3063 2.00000
12 -9.1865 2.00000
13 -9.0390 2.00000
14 -8.5865 2.00000
15 -8.5223 2.00000
16 -8.1614 2.00000
17 -8.0633 2.00000
18 -7.5862 2.00000
19 -7.4530 2.00000
20 -7.0253 2.00000
21 -6.9236 2.00000
22 -6.4648 2.00000
23 -6.2518 2.00003
24 -5.9535 2.02925
25 -5.7473 1.96058
26 -0.2684 0.00000
27 0.2065 0.00000
28 0.4739 0.00000
29 0.5248 0.00000
30 0.9467 0.00000
31 0.9940 0.00000
32 1.1347 0.00000
33 1.2903 0.00000
34 1.4302 0.00000
35 1.5962 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2659 2.00000
2 -23.9218 2.00000
3 -23.4727 2.00000
4 -22.3372 2.00000
5 -14.1680 2.00000
6 -13.1895 2.00000
7 -12.6096 2.00000
8 -10.7341 2.00000
9 -10.3678 2.00000
10 -9.5608 2.00000
11 -9.3080 2.00000
12 -9.1617 2.00000
13 -9.0272 2.00000
14 -8.5550 2.00000
15 -8.4977 2.00000
16 -8.2780 2.00000
17 -8.0195 2.00000
18 -7.5892 2.00000
19 -7.4754 2.00000
20 -7.0251 2.00000
21 -6.9159 2.00000
22 -6.4397 2.00000
23 -6.2571 2.00003
24 -5.9507 2.03031
25 -5.7502 1.96887
26 -0.3323 -0.00000
27 0.3636 0.00000
28 0.4467 0.00000
29 0.4792 0.00000
30 0.7285 0.00000
31 0.7907 0.00000
32 1.2824 0.00000
33 1.4044 0.00000
34 1.5744 0.00000
35 1.6767 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2658 2.00000
2 -23.9217 2.00000
3 -23.4727 2.00000
4 -22.3372 2.00000
5 -14.1675 2.00000
6 -13.1896 2.00000
7 -12.6116 2.00000
8 -10.7326 2.00000
9 -10.3576 2.00000
10 -9.5531 2.00000
11 -9.3072 2.00000
12 -9.1854 2.00000
13 -9.0392 2.00000
14 -8.5855 2.00000
15 -8.5228 2.00000
16 -8.1616 2.00000
17 -8.0635 2.00000
18 -7.5864 2.00000
19 -7.4532 2.00000
20 -7.0263 2.00000
21 -6.9236 2.00000
22 -6.4645 2.00000
23 -6.2467 2.00004
24 -5.9554 2.02848
25 -5.7519 1.97346
26 -0.2700 0.00000
27 0.3225 0.00000
28 0.5235 0.00000
29 0.6107 0.00000
30 0.9054 0.00000
31 0.9654 0.00000
32 1.0150 0.00000
33 1.2266 0.00000
34 1.4333 0.00000
35 1.4893 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2658 2.00000
2 -23.9217 2.00000
3 -23.4728 2.00000
4 -22.3372 2.00000
5 -14.1675 2.00000
6 -13.1895 2.00000
7 -12.6115 2.00000
8 -10.7325 2.00000
9 -10.3594 2.00000
10 -9.5513 2.00000
11 -9.3064 2.00000
12 -9.1860 2.00000
13 -9.0401 2.00000
14 -8.5861 2.00000
15 -8.5217 2.00000
16 -8.1615 2.00000
17 -8.0645 2.00000
18 -7.5864 2.00000
19 -7.4529 2.00000
20 -7.0247 2.00000
21 -6.9224 2.00000
22 -6.4645 2.00000
23 -6.2514 2.00003
24 -5.9536 2.02918
25 -5.7491 1.96572
26 -0.2891 -0.00000
27 0.3770 0.00000
28 0.4457 0.00000
29 0.6215 0.00000
30 0.7504 0.00000
31 1.0365 0.00000
32 1.1389 0.00000
33 1.3026 0.00000
34 1.3422 0.00000
35 1.5516 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2658 2.00000
2 -23.9218 2.00000
3 -23.4727 2.00000
4 -22.3372 2.00000
5 -14.1681 2.00000
6 -13.1894 2.00000
7 -12.6098 2.00000
8 -10.7343 2.00000
9 -10.3656 2.00000
10 -9.5626 2.00000
11 -9.3088 2.00000
12 -9.1606 2.00000
13 -9.0273 2.00000
14 -8.5543 2.00000
15 -8.4978 2.00000
16 -8.2781 2.00000
17 -8.0196 2.00000
18 -7.5894 2.00000
19 -7.4757 2.00000
20 -7.0262 2.00000
21 -6.9162 2.00000
22 -6.4393 2.00000
23 -6.2521 2.00003
24 -5.9524 2.02964
25 -5.7549 1.98121
26 -0.3455 -0.00000
27 0.4004 0.00000
28 0.4300 0.00000
29 0.6608 0.00000
30 0.7741 0.00000
31 0.9028 0.00000
32 1.1340 0.00000
33 1.3237 0.00000
34 1.5101 0.00000
35 1.5626 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2654 2.00000
2 -23.9214 2.00000
3 -23.4723 2.00000
4 -22.3368 2.00000
5 -14.1674 2.00000
6 -13.1893 2.00000
7 -12.6114 2.00000
8 -10.7323 2.00000
9 -10.3571 2.00000
10 -9.5528 2.00000
11 -9.3069 2.00000
12 -9.1845 2.00000
13 -9.0397 2.00000
14 -8.5849 2.00000
15 -8.5218 2.00000
16 -8.1613 2.00000
17 -8.0643 2.00000
18 -7.5861 2.00000
19 -7.4525 2.00000
20 -7.0255 2.00000
21 -6.9221 2.00000
22 -6.4637 2.00000
23 -6.2458 2.00004
24 -5.9548 2.02871
25 -5.7532 1.97677
26 -0.2956 -0.00000
27 0.4629 0.00000
28 0.5249 0.00000
29 0.5526 0.00000
30 0.8629 0.00000
31 1.1028 0.00000
32 1.1272 0.00000
33 1.2537 0.00000
34 1.3746 0.00000
35 1.5127 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
13.673 -16.753 -0.042 -0.018 -0.003 0.052 0.023 0.004
-16.753 20.557 0.053 0.023 0.004 -0.067 -0.029 -0.005
-0.042 0.053 -10.237 0.014 -0.037 12.644 -0.018 0.049
-0.018 0.023 0.014 -10.244 0.066 -0.018 12.653 -0.088
-0.003 0.004 -0.037 0.066 -10.336 0.049 -0.088 12.776
0.052 -0.067 12.644 -0.018 0.049 -15.535 0.024 -0.066
0.023 -0.029 -0.018 12.653 -0.088 0.024 -15.546 0.118
0.004 -0.005 0.049 -0.088 12.776 -0.066 0.118 -15.712
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.148 0.060 0.014 0.059 0.025 0.005
0.580 0.142 0.134 0.059 0.008 0.027 0.012 0.002
0.148 0.134 2.267 -0.028 0.075 0.278 -0.018 0.050
0.060 0.059 -0.028 2.310 -0.127 -0.018 0.294 -0.089
0.014 0.008 0.075 -0.127 2.472 0.050 -0.089 0.415
0.059 0.027 0.278 -0.018 0.050 0.038 -0.005 0.014
0.025 0.012 -0.018 0.294 -0.089 -0.005 0.044 -0.025
0.005 0.002 0.050 -0.089 0.415 0.014 -0.025 0.078
------------------------ 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 36.53106 1203.62347 -239.39545 -90.67282 -39.94284 -708.68640
Hartree 763.29707 1651.10400 560.63766 -58.89015 -40.63029 -469.43998
E(xc) -203.44505 -202.90368 -203.51029 -0.12611 -0.21273 -0.75529
Local -1380.06059 -3413.45387 -908.48539 145.82194 80.75483 1156.59036
n-local 14.93777 15.95483 17.03510 0.61390 2.61237 1.66619
augment 7.46297 6.77931 7.50148 0.16989 -0.21471 0.78495
Kinetic 746.89894 729.69412 748.74882 2.67312 1.34749 26.14618
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8447778 -1.6687652 -9.9350162 -0.4102165 3.7141129 6.3060109
in kB -10.9665478 -2.6736577 -15.9176577 -0.6572396 5.9506675 10.1033477
external PRESSURE = -9.8526211 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.184E+03 0.580E+02 0.294E+02 -.201E+03 -.654E+02 0.916E+00 0.168E+02 0.757E+01 0.657E-03 0.942E-03 -.108E-03
-.110E+03 -.402E+02 0.162E+03 0.114E+03 0.388E+02 -.181E+03 -.478E+01 0.816E+00 0.201E+02 0.205E-03 0.716E-03 0.146E-03
0.636E+02 0.440E+02 -.179E+03 -.576E+02 -.446E+02 0.197E+03 -.624E+01 0.243E+01 -.163E+02 -.997E-04 0.156E-02 -.297E-03
0.752E+02 -.155E+03 0.227E+02 -.824E+02 0.170E+03 -.315E+02 0.890E+01 -.156E+02 0.772E+01 0.366E-04 0.900E-03 -.163E-03
0.110E+03 0.147E+03 -.147E+02 -.113E+03 -.149E+03 0.162E+02 0.329E+01 -.135E-01 -.224E+01 -.236E-03 0.933E-04 -.488E-04
-.167E+03 0.708E+02 0.381E+02 0.170E+03 -.732E+02 -.374E+02 -.285E+01 0.282E+01 -.944E+00 0.596E-03 0.537E-03 -.428E-04
0.104E+03 -.837E+02 -.127E+03 -.105E+03 0.846E+02 0.129E+03 0.296E+01 -.105E+01 -.425E+01 0.126E-03 0.145E-02 -.459E-03
-.341E+02 -.141E+03 0.487E+02 0.433E+02 0.145E+03 -.496E+02 -.113E+02 -.279E+01 0.220E+01 -.522E-03 0.656E-03 0.547E-03
0.779E+01 0.410E+02 -.325E+02 -.765E+01 -.436E+02 0.346E+02 -.112E+00 0.246E+01 -.209E+01 0.710E-05 -.962E-04 0.727E-05
0.456E+02 0.172E+02 0.255E+02 -.481E+02 -.174E+02 -.276E+02 0.250E+01 0.204E+00 0.195E+01 -.409E-04 0.767E-04 -.373E-05
-.300E+02 0.265E+02 0.382E+02 0.313E+02 -.281E+02 -.409E+02 -.123E+01 0.158E+01 0.257E+01 0.133E-05 0.110E-03 0.394E-04
-.453E+02 0.613E+01 -.287E+02 0.474E+02 -.587E+01 0.311E+02 -.210E+01 -.224E+00 -.240E+01 0.154E-04 0.168E-03 -.407E-04
0.510E+02 -.110E+02 -.103E+02 -.546E+02 0.114E+02 0.101E+02 0.328E+01 -.171E+00 0.237E+00 0.282E-04 0.167E-03 -.255E-04
-.632E+01 -.219E+02 -.483E+02 0.772E+01 0.232E+02 0.514E+02 -.136E+01 -.112E+01 -.281E+01 0.263E-04 0.125E-03 -.281E-04
0.594E+01 -.126E+02 0.269E+02 -.606E+01 0.126E+02 -.265E+02 -.633E+00 -.840E+00 0.299E+01 0.481E-04 -.248E-03 0.310E-04
-.595E+01 -.302E+02 0.398E+02 0.536E+01 0.314E+02 -.416E+02 -.197E+00 -.156E+01 0.248E+01 -.925E-05 -.240E-04 0.345E-04
-.377E+02 -.327E+02 -.197E+02 0.403E+02 0.345E+02 0.223E+02 -.213E+01 -.165E+01 -.205E+01 -.711E-04 -.347E-04 0.158E-05
0.150E+02 -.106E+02 -.104E+02 -.150E+02 0.107E+02 0.100E+02 0.674E+00 0.907E+00 -.302E+01 0.533E-04 -.283E-03 0.820E-05
-----------------------------------------------------------------------------------------------
0.104E+02 -.300E+01 -.118E+02 -.178E-14 0.117E-12 -.355E-13 -.104E+02 0.299E+01 0.118E+02 0.821E-03 0.681E-02 -.402E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71875 2.19465 4.92747 -0.380625 -0.180957 0.127985
5.64103 4.53931 3.92812 -0.162816 -0.619315 0.251672
3.27914 3.54862 6.72441 -0.238248 1.877771 1.060477
3.55512 5.98375 5.49369 1.736304 -0.733972 -1.066025
3.34776 2.22183 5.85132 0.155447 -1.331356 -0.773327
6.03890 2.99728 4.43584 0.040041 0.403338 -0.208557
2.87158 5.16324 6.82553 1.373667 -0.128547 -2.051392
5.09030 5.99477 4.39667 -2.117023 0.603816 1.268528
3.40039 1.08705 6.79960 0.029300 -0.166438 -0.019052
2.17860 2.13241 4.93903 -0.037054 -0.019235 -0.080157
6.60299 2.28826 3.26673 0.047818 0.007486 -0.072687
7.01329 3.10969 5.54932 0.084372 0.038574 0.072267
1.40751 5.25416 6.73502 -0.285954 0.187334 0.026600
3.45354 5.66401 8.07477 0.038870 0.174981 0.325053
3.28602 8.65253 4.05676 -0.756244 -0.831183 3.347284
5.10507 6.81058 3.09692 -0.777539 -0.412031 0.648751
6.01568 6.67973 5.27815 0.508898 0.165355 0.547309
3.09520 8.40330 4.93123 0.740787 0.964376 -3.404731
-----------------------------------------------------------------------------------
total drift: -0.023987 -0.003449 -0.018940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0141145086 eV
energy without entropy= -90.0332908788 energy(sigma->0) = -90.02050663
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.981 0.005 4.221
2 1.239 2.963 0.005 4.207
3 1.236 2.990 0.005 4.231
4 1.241 2.866 0.004 4.111
5 0.675 0.982 0.330 1.987
6 0.674 0.959 0.305 1.937
7 0.674 0.926 0.273 1.874
8 0.671 0.884 0.242 1.798
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.131 0.001 0.000 0.132
16 0.145 0.001 0.000 0.145
17 0.156 0.001 0.000 0.157
18 0.129 0.001 0.000 0.130
--------------------------------------------------
tot 9.13 15.56 1.17 25.85
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 164.309
User time (sec): 163.005
System time (sec): 1.304
Elapsed time (sec): 164.609
Maximum memory used (kb): 889660.
Average memory used (kb): N/A
Minor page faults: 173960
Major page faults: 0
Voluntary context switches: 3856