iterations/neb0_image03_iter200_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:49:25
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 0.458 0.265 0.492- 5 1.63 6 1.64
2 0.531 0.494 0.370- 6 1.64 8 1.65
3 0.306 0.350 0.701- 7 1.64 5 1.65
4 0.320 0.613 0.626- 18 0.96 7 1.66
5 0.324 0.237 0.582- 9 1.49 10 1.49 1 1.63 3 1.65
6 0.583 0.351 0.431- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.260 0.504 0.735- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.563 0.656 0.362- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.340 0.105 0.649- 5 1.49
10 0.206 0.240 0.491- 5 1.49
11 0.640 0.270 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.49
13 0.110 0.513 0.734- 7 1.50
14 0.317 0.536 0.868- 7 1.49
15 0.436 0.726 0.325- 8 1.49
16 0.664 0.682 0.256- 8 1.49
17 0.611 0.708 0.493- 8 1.49
18 0.259 0.645 0.559- 4 0.96
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)
0.457934430 0.264816810 0.492401800
0.531095540 0.494487360 0.370027820
0.306291710 0.350313780 0.700540270
0.320103510 0.613266510 0.625842620
0.324238810 0.236935150 0.582141650
0.582862040 0.351068330 0.430815830
0.259590780 0.504007450 0.734580580
0.562543140 0.656323820 0.361986760
0.339808920 0.105308890 0.649154520
0.206100580 0.239610360 0.491158940
0.640311150 0.270229850 0.320059740
0.683248330 0.375765290 0.538087390
0.109713980 0.512745260 0.733522700
0.317368940 0.536213160 0.867807330
0.435512460 0.725694530 0.325014560
0.663695580 0.682152030 0.255591570
0.611159750 0.708459840 0.493331470
0.258506550 0.645119650 0.558992200
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)
0.45793443 0.26481681 0.49240180
0.53109554 0.49448736 0.37002782
0.30629171 0.35031378 0.70054027
0.32010351 0.61326651 0.62584262
0.32423881 0.23693515 0.58214165
0.58286204 0.35106833 0.43081583
0.25959078 0.50400745 0.73458058
0.56254314 0.65632382 0.36198676
0.33980892 0.10530889 0.64915452
0.20610058 0.23961036 0.49115894
0.64031115 0.27022985 0.32005974
0.68324833 0.37576529 0.53808739
0.10971398 0.51274526 0.73352270
0.31736894 0.53621316 0.86780733
0.43551246 0.72569453 0.32501456
0.66369558 0.68215203 0.25559157
0.61115975 0.70845984 0.49333147
0.25850655 0.64511965 0.55899220
position of ions in cartesian coordinates (Angst):
4.57934430 2.64816810 4.92401800
5.31095540 4.94487360 3.70027820
3.06291710 3.50313780 7.00540270
3.20103510 6.13266510 6.25842620
3.24238810 2.36935150 5.82141650
5.82862040 3.51068330 4.30815830
2.59590780 5.04007450 7.34580580
5.62543140 6.56323820 3.61986760
3.39808920 1.05308890 6.49154520
2.06100580 2.39610360 4.91158940
6.40311150 2.70229850 3.20059740
6.83248330 3.75765290 5.38087390
1.09713980 5.12745260 7.33522700
3.17368940 5.36213160 8.67807330
4.35512460 7.25694530 3.25014560
6.63695580 6.82152030 2.55591570
6.11159750 7.08459840 4.93331470
2.58506550 6.45119650 5.58992200
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4058 (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) : 0.3638305E+03 (-0.1432498E+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 = 862.84069458
-Hartree energ DENC = -2657.39183410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79974410
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00326145
eigenvalues EBANDS = -274.14623010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.83045391 eV
energy without entropy = 363.82719246 energy(sigma->0) = 363.82936676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3639215E+03 (-0.3540202E+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 = 862.84069458
-Hartree energ DENC = -2657.39183410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79974410
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00157146
eigenvalues EBANDS = -638.06605004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.09105603 eV
energy without entropy = -0.09262748 energy(sigma->0) = -0.09157984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9591461E+02 (-0.9560496E+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 = 862.84069458
-Hartree energ DENC = -2657.39183410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79974410
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02501678
eigenvalues EBANDS = -734.00410693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.00566760 eV
energy without entropy = -96.03068438 energy(sigma->0) = -96.01400652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4261906E+01 (-0.4250091E+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 = 862.84069458
-Hartree energ DENC = -2657.39183410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79974410
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02934351
eigenvalues EBANDS = -738.27033977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26757370 eV
energy without entropy = -100.29691721 energy(sigma->0) = -100.27735487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8413455E-01 (-0.8409877E-01)
number of electron 50.0000020 magnetization
augmentation part 2.6725403 magnetization
Broyden mixing:
rms(total) = 0.22206E+01 rms(broyden)= 0.22196E+01
rms(prec ) = 0.27327E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2657.39183410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79974410
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02908112
eigenvalues EBANDS = -738.35421192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35170825 eV
energy without entropy = -100.38078936 energy(sigma->0) = -100.36140195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8631915E+01 (-0.3102256E+01)
number of electron 50.0000016 magnetization
augmentation part 2.1098746 magnetization
Broyden mixing:
rms(total) = 0.11695E+01 rms(broyden)= 0.11691E+01
rms(prec ) = 0.13044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2760.78156665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55916115
PAW double counting = 3102.59133615 -3041.00309029
entropy T*S EENTRO = 0.02861084
eigenvalues EBANDS = -631.59009057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71979360 eV
energy without entropy = -91.74840443 energy(sigma->0) = -91.72933054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8394824E+00 (-0.1807602E+00)
number of electron 50.0000016 magnetization
augmentation part 2.0233831 magnetization
Broyden mixing:
rms(total) = 0.48331E+00 rms(broyden)= 0.48324E+00
rms(prec ) = 0.59188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
1.1350 1.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2787.35529112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66073988
PAW double counting = 4724.69389563 -4663.21384239
entropy T*S EENTRO = 0.02775211
eigenvalues EBANDS = -606.16941106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88031118 eV
energy without entropy = -90.90806329 energy(sigma->0) = -90.88956188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3932327E+00 (-0.5577182E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0453710 magnetization
Broyden mixing:
rms(total) = 0.16972E+00 rms(broyden)= 0.16970E+00
rms(prec ) = 0.23413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
2.1814 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2802.76271588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91175159
PAW double counting = 5436.10567647 -5374.62956155
entropy T*S EENTRO = 0.02580273
eigenvalues EBANDS = -591.61387764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48707850 eV
energy without entropy = -90.51288124 energy(sigma->0) = -90.49567941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9506673E-01 (-0.1284403E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0490531 magnetization
Broyden mixing:
rms(total) = 0.44135E-01 rms(broyden)= 0.44112E-01
rms(prec ) = 0.90418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.3519 1.1170 1.1170 1.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2818.89958299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93787693
PAW double counting = 5732.59026671 -5671.16756231
entropy T*S EENTRO = 0.02466449
eigenvalues EBANDS = -576.35352038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39201178 eV
energy without entropy = -90.41667626 energy(sigma->0) = -90.40023327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7701210E-02 (-0.4001817E-02)
number of electron 50.0000016 magnetization
augmentation part 2.0404753 magnetization
Broyden mixing:
rms(total) = 0.32701E-01 rms(broyden)= 0.32689E-01
rms(prec ) = 0.61026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.0671 2.0671 0.9357 1.1327 1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2826.32916078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25791517
PAW double counting = 5768.46004099 -5707.05058792
entropy T*S EENTRO = 0.02462728
eigenvalues EBANDS = -569.22299109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38431057 eV
energy without entropy = -90.40893785 energy(sigma->0) = -90.39251966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3771157E-02 (-0.9468330E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0437924 magnetization
Broyden mixing:
rms(total) = 0.14119E-01 rms(broyden)= 0.14105E-01
rms(prec ) = 0.37275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
2.5894 2.1549 1.0348 1.0348 1.0582 1.0582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2828.40316634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25118540
PAW double counting = 5725.82058368 -5664.38120629
entropy T*S EENTRO = 0.02500455
eigenvalues EBANDS = -567.17632849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38808172 eV
energy without entropy = -90.41308627 energy(sigma->0) = -90.39641657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2276170E-02 (-0.3613162E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0424542 magnetization
Broyden mixing:
rms(total) = 0.10745E-01 rms(broyden)= 0.10742E-01
rms(prec ) = 0.24607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5623
2.7372 2.7372 1.2060 1.2060 0.9598 1.0449 1.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2831.53791130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35703740
PAW double counting = 5729.22431136 -5667.78090003
entropy T*S EENTRO = 0.02454472
eigenvalues EBANDS = -564.15328581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39035789 eV
energy without entropy = -90.41490261 energy(sigma->0) = -90.39853947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.4802897E-02 (-0.2859467E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0440420 magnetization
Broyden mixing:
rms(total) = 0.90137E-02 rms(broyden)= 0.90094E-02
rms(prec ) = 0.15639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6437
3.2734 2.3310 2.3310 0.9328 1.1325 1.1325 1.0083 1.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2832.92583897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34304908
PAW double counting = 5704.95161687 -5643.49153224
entropy T*S EENTRO = 0.02417139
eigenvalues EBANDS = -562.77247270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39516079 eV
energy without entropy = -90.41933218 energy(sigma->0) = -90.40321792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3857951E-02 (-0.1161743E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0421148 magnetization
Broyden mixing:
rms(total) = 0.34908E-02 rms(broyden)= 0.34881E-02
rms(prec ) = 0.72955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7947
4.8583 2.6771 2.2241 1.1331 1.1331 0.9193 1.1802 1.0137 1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2834.34843804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38985559
PAW double counting = 5720.78358080 -5659.32628015
entropy T*S EENTRO = 0.02423503
eigenvalues EBANDS = -561.39781775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39901874 eV
energy without entropy = -90.42325377 energy(sigma->0) = -90.40709708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1987187E-02 (-0.3192768E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0422426 magnetization
Broyden mixing:
rms(total) = 0.25971E-02 rms(broyden)= 0.25965E-02
rms(prec ) = 0.47643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8202
5.4444 2.6729 2.3203 1.5507 0.9348 1.0109 1.1247 1.1247 1.0093 1.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2834.53662906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37692341
PAW double counting = 5712.97757925 -5651.51862649
entropy T*S EENTRO = 0.02418836
eigenvalues EBANDS = -561.20028718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40100593 eV
energy without entropy = -90.42519429 energy(sigma->0) = -90.40906872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1693906E-02 (-0.2070079E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0426474 magnetization
Broyden mixing:
rms(total) = 0.98935E-03 rms(broyden)= 0.98839E-03
rms(prec ) = 0.22738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9885
6.5776 3.2603 2.5650 2.0065 1.0104 1.0104 1.1305 1.1305 1.2433 0.9234
1.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2834.58837774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37171980
PAW double counting = 5713.92308981 -5652.46443109
entropy T*S EENTRO = 0.02409256
eigenvalues EBANDS = -561.14463895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40269984 eV
energy without entropy = -90.42679239 energy(sigma->0) = -90.41073069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.7875907E-03 (-0.1012592E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0425753 magnetization
Broyden mixing:
rms(total) = 0.13401E-02 rms(broyden)= 0.13398E-02
rms(prec ) = 0.18124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9543
6.7531 3.3013 2.5196 2.2447 1.0219 1.0219 1.1391 1.1391 1.1916 1.1916
0.9180 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2834.58496633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36862993
PAW double counting = 5714.70888357 -5653.25084535
entropy T*S EENTRO = 0.02407003
eigenvalues EBANDS = -561.14510504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40348743 eV
energy without entropy = -90.42755745 energy(sigma->0) = -90.41151077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2149826E-03 (-0.3523028E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0425894 magnetization
Broyden mixing:
rms(total) = 0.54430E-03 rms(broyden)= 0.54343E-03
rms(prec ) = 0.81112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
6.8840 3.5189 2.5402 2.1875 1.4641 1.4641 1.0196 1.0196 1.1588 1.1588
1.0969 0.9275 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2834.55168896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36685168
PAW double counting = 5714.20412439 -5652.74548197
entropy T*S EENTRO = 0.02410207
eigenvalues EBANDS = -561.17745540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40370241 eV
energy without entropy = -90.42780448 energy(sigma->0) = -90.41173643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1010603E-03 (-0.1684594E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0425038 magnetization
Broyden mixing:
rms(total) = 0.70287E-03 rms(broyden)= 0.70267E-03
rms(prec ) = 0.91453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
7.3692 4.2302 2.6087 2.3778 1.9023 1.0333 1.0333 1.1750 1.1750 1.1186
1.1186 0.9365 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2834.55118378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36729675
PAW double counting = 5714.62641246 -5653.16781369
entropy T*S EENTRO = 0.02411127
eigenvalues EBANDS = -561.17847226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40380347 eV
energy without entropy = -90.42791474 energy(sigma->0) = -90.41184056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3793061E-04 (-0.5450442E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0425028 magnetization
Broyden mixing:
rms(total) = 0.45741E-03 rms(broyden)= 0.45735E-03
rms(prec ) = 0.58792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9746
7.4884 4.4413 2.5537 2.5537 1.8568 1.2882 1.2882 1.0183 1.0183 1.1286
1.1286 1.0441 1.0441 0.9162 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2834.54485392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36701248
PAW double counting = 5714.62780758 -5653.16915895
entropy T*S EENTRO = 0.02409337
eigenvalues EBANDS = -561.18458773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40384140 eV
energy without entropy = -90.42793477 energy(sigma->0) = -90.41187252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1702332E-04 (-0.6148403E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0424988 magnetization
Broyden mixing:
rms(total) = 0.15983E-03 rms(broyden)= 0.15910E-03
rms(prec ) = 0.22980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0075
7.6586 4.8274 2.7503 2.5505 2.1106 1.3237 1.3237 1.5722 1.0200 1.0200
1.1182 1.1182 0.9934 0.9934 0.8805 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2834.54322252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36686125
PAW double counting = 5714.37565569 -5652.91700392
entropy T*S EENTRO = 0.02407496
eigenvalues EBANDS = -561.18606964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40385842 eV
energy without entropy = -90.42793338 energy(sigma->0) = -90.41188341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1748833E-04 (-0.2468117E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0424963 magnetization
Broyden mixing:
rms(total) = 0.12603E-03 rms(broyden)= 0.12600E-03
rms(prec ) = 0.16454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0053
7.7987 4.9910 3.0443 2.6348 2.2906 1.8291 1.2000 1.2000 1.0150 1.0150
1.1288 1.1288 1.0598 1.0598 0.9247 0.9247 0.8456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2834.54501693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36708627
PAW double counting = 5714.23835368 -5652.77970587
entropy T*S EENTRO = 0.02407658
eigenvalues EBANDS = -561.18451540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40387591 eV
energy without entropy = -90.42795249 energy(sigma->0) = -90.41190144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3225270E-05 (-0.7024058E-07)
number of electron 50.0000016 magnetization
augmentation part 2.0424963 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.84069458
-Hartree energ DENC = -2834.54469433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36705557
PAW double counting = 5714.15984420 -5652.70118085
entropy T*S EENTRO = 0.02407512
eigenvalues EBANDS = -561.18482462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40387914 eV
energy without entropy = -90.42795426 energy(sigma->0) = -90.41190418
--------------------------------------------------------------------------------------------------------
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 -79.7066 2 -79.6164 3 -79.5700 4 -79.6735 5 -93.1044
6 -93.0953 7 -92.9392 8 -92.6840 9 -39.6568 10 -39.6538
11 -39.5959 12 -39.6610 13 -39.5021 14 -39.5055 15 -39.6365
16 -39.6353 17 -39.6026 18 -44.1140
E-fermi : -5.7890 XC(G=0): -2.6705 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2432 2.00000
2 -24.0047 2.00000
3 -23.6194 2.00000
4 -23.3117 2.00000
5 -14.0850 2.00000
6 -13.2931 2.00000
7 -12.5263 2.00000
8 -11.5349 2.00000
9 -10.4640 2.00000
10 -9.8632 2.00000
11 -9.4373 2.00000
12 -9.1658 2.00000
13 -8.9903 2.00000
14 -8.7612 2.00000
15 -8.2363 2.00000
16 -8.0639 2.00000
17 -7.8596 2.00000
18 -7.5855 2.00000
19 -7.2305 2.00000
20 -6.8224 2.00000
21 -6.6848 2.00000
22 -6.4181 2.00008
23 -6.3527 2.00050
24 -6.0894 2.05512
25 -5.9343 1.93753
26 -0.0948 0.00000
27 0.1796 0.00000
28 0.6053 0.00000
29 0.6418 0.00000
30 0.7110 0.00000
31 1.1148 0.00000
32 1.4664 0.00000
33 1.5413 0.00000
34 1.6501 0.00000
35 1.6724 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2436 2.00000
2 -24.0052 2.00000
3 -23.6198 2.00000
4 -23.3122 2.00000
5 -14.0853 2.00000
6 -13.2935 2.00000
7 -12.5267 2.00000
8 -11.5355 2.00000
9 -10.4629 2.00000
10 -9.8644 2.00000
11 -9.4392 2.00000
12 -9.1654 2.00000
13 -8.9899 2.00000
14 -8.7621 2.00000
15 -8.2370 2.00000
16 -8.0642 2.00000
17 -7.8604 2.00000
18 -7.5854 2.00000
19 -7.2322 2.00000
20 -6.8241 2.00000
21 -6.6853 2.00000
22 -6.4195 2.00008
23 -6.3544 2.00048
24 -6.0838 2.05759
25 -5.9411 1.95841
26 0.0316 0.00000
27 0.2685 0.00000
28 0.5165 0.00000
29 0.6171 0.00000
30 0.7327 0.00000
31 0.9651 0.00000
32 1.2409 0.00000
33 1.4675 0.00000
34 1.6768 0.00000
35 1.7572 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2437 2.00000
2 -24.0053 2.00000
3 -23.6198 2.00000
4 -23.3122 2.00000
5 -14.0850 2.00000
6 -13.2934 2.00000
7 -12.5275 2.00000
8 -11.5354 2.00000
9 -10.4616 2.00000
10 -9.8648 2.00000
11 -9.4403 2.00000
12 -9.1667 2.00000
13 -8.9893 2.00000
14 -8.7583 2.00000
15 -8.2370 2.00000
16 -8.0687 2.00000
17 -7.8611 2.00000
18 -7.5882 2.00000
19 -7.2302 2.00000
20 -6.8258 2.00000
21 -6.6837 2.00000
22 -6.4200 2.00008
23 -6.3476 2.00057
24 -6.0916 2.05412
25 -5.9320 1.93005
26 -0.0630 0.00000
27 0.2565 0.00000
28 0.5150 0.00000
29 0.6431 0.00000
30 0.9165 0.00000
31 1.0331 0.00000
32 1.1162 0.00000
33 1.5669 0.00000
34 1.6014 0.00000
35 1.6864 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2437 2.00000
2 -24.0053 2.00000
3 -23.6198 2.00000
4 -23.3121 2.00000
5 -14.0854 2.00000
6 -13.2932 2.00000
7 -12.5269 2.00000
8 -11.5354 2.00000
9 -10.4641 2.00000
10 -9.8636 2.00000
11 -9.4381 2.00000
12 -9.1672 2.00000
13 -8.9891 2.00000
14 -8.7630 2.00000
15 -8.2351 2.00000
16 -8.0651 2.00000
17 -7.8598 2.00000
18 -7.5871 2.00000
19 -7.2330 2.00000
20 -6.8222 2.00000
21 -6.6841 2.00000
22 -6.4189 2.00008
23 -6.3536 2.00048
24 -6.0908 2.05451
25 -5.9348 1.93930
26 -0.0604 0.00000
27 0.2085 0.00000
28 0.5314 0.00000
29 0.6646 0.00000
30 0.8003 0.00000
31 1.0845 0.00000
32 1.2738 0.00000
33 1.5047 0.00000
34 1.5210 0.00000
35 1.7637 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2437 2.00000
2 -24.0052 2.00000
3 -23.6197 2.00000
4 -23.3122 2.00000
5 -14.0850 2.00000
6 -13.2933 2.00000
7 -12.5276 2.00000
8 -11.5357 2.00000
9 -10.4602 2.00000
10 -9.8655 2.00000
11 -9.4418 2.00000
12 -9.1657 2.00000
13 -8.9884 2.00000
14 -8.7589 2.00000
15 -8.2373 2.00000
16 -8.0684 2.00000
17 -7.8613 2.00000
18 -7.5874 2.00000
19 -7.2310 2.00000
20 -6.8266 2.00000
21 -6.6833 2.00000
22 -6.4203 2.00008
23 -6.3489 2.00055
24 -6.0852 2.05697
25 -5.9380 1.94923
26 0.0555 0.00000
27 0.3088 0.00000
28 0.5089 0.00000
29 0.6740 0.00000
30 0.8067 0.00000
31 1.0006 0.00000
32 1.1967 0.00000
33 1.3340 0.00000
34 1.4319 0.00000
35 1.6838 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2437 2.00000
2 -24.0051 2.00000
3 -23.6199 2.00000
4 -23.3122 2.00000
5 -14.0851 2.00000
6 -13.2931 2.00000
7 -12.5277 2.00000
8 -11.5354 2.00000
9 -10.4613 2.00000
10 -9.8648 2.00000
11 -9.4407 2.00000
12 -9.1677 2.00000
13 -8.9873 2.00000
14 -8.7597 2.00000
15 -8.2352 2.00000
16 -8.0693 2.00000
17 -7.8605 2.00000
18 -7.5890 2.00000
19 -7.2319 2.00000
20 -6.8249 2.00000
21 -6.6824 2.00000
22 -6.4202 2.00008
23 -6.3480 2.00056
24 -6.0923 2.05384
25 -5.9317 1.92904
26 -0.0575 0.00000
27 0.2575 0.00000
28 0.6158 0.00000
29 0.6610 0.00000
30 0.8464 0.00000
31 1.0347 0.00000
32 1.2636 0.00000
33 1.3688 0.00000
34 1.5421 0.00000
35 1.6471 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2436 2.00000
2 -24.0052 2.00000
3 -23.6198 2.00000
4 -23.3122 2.00000
5 -14.0854 2.00000
6 -13.2932 2.00000
7 -12.5270 2.00000
8 -11.5354 2.00000
9 -10.4627 2.00000
10 -9.8643 2.00000
11 -9.4394 2.00000
12 -9.1662 2.00000
13 -8.9882 2.00000
14 -8.7633 2.00000
15 -8.2353 2.00000
16 -8.0649 2.00000
17 -7.8599 2.00000
18 -7.5862 2.00000
19 -7.2339 2.00000
20 -6.8230 2.00000
21 -6.6840 2.00000
22 -6.4195 2.00008
23 -6.3549 2.00047
24 -6.0842 2.05742
25 -5.9410 1.95825
26 0.0313 0.00000
27 0.2745 0.00000
28 0.5876 0.00000
29 0.6427 0.00000
30 0.7887 0.00000
31 1.0506 0.00000
32 1.2337 0.00000
33 1.3595 0.00000
34 1.4728 0.00000
35 1.7135 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2432 2.00000
2 -24.0048 2.00000
3 -23.6194 2.00000
4 -23.3117 2.00000
5 -14.0849 2.00000
6 -13.2929 2.00000
7 -12.5275 2.00000
8 -11.5351 2.00000
9 -10.4596 2.00000
10 -9.8652 2.00000
11 -9.4417 2.00000
12 -9.1664 2.00000
13 -8.9863 2.00000
14 -8.7597 2.00000
15 -8.2350 2.00000
16 -8.0686 2.00000
17 -7.8605 2.00000
18 -7.5876 2.00000
19 -7.2323 2.00000
20 -6.8251 2.00000
21 -6.6816 2.00000
22 -6.4200 2.00008
23 -6.3488 2.00055
24 -6.0852 2.05698
25 -5.9372 1.94687
26 0.0501 0.00000
27 0.2978 0.00000
28 0.5359 0.00000
29 0.7239 0.00000
30 0.8965 0.00000
31 1.0870 0.00000
32 1.2116 0.00000
33 1.3297 0.00000
34 1.3968 0.00000
35 1.6608 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
13.685 -16.769 -0.029 -0.014 0.005 0.036 0.018 -0.006
-16.769 20.577 0.037 0.018 -0.006 -0.046 -0.023 0.008
-0.029 0.037 -10.251 0.027 -0.050 12.663 -0.036 0.066
-0.014 0.018 0.027 -10.262 0.067 -0.036 12.677 -0.090
0.005 -0.006 -0.050 0.067 -10.337 0.066 -0.090 12.778
0.036 -0.046 12.663 -0.036 0.066 -15.561 0.049 -0.089
0.018 -0.023 -0.036 12.677 -0.090 0.049 -15.580 0.121
-0.006 0.008 0.066 -0.090 12.778 -0.089 0.121 -15.715
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.098 0.049 -0.018 0.039 0.020 -0.007
0.583 0.140 0.092 0.046 -0.016 0.017 0.009 -0.003
0.098 0.092 2.281 -0.053 0.099 0.284 -0.037 0.068
0.049 0.046 -0.053 2.309 -0.140 -0.037 0.299 -0.093
-0.018 -0.016 0.099 -0.140 2.454 0.068 -0.093 0.400
0.039 0.017 0.284 -0.037 0.068 0.040 -0.010 0.019
0.020 0.009 -0.037 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.068 -0.093 0.400 0.019 -0.026 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 -89.32237 895.73711 56.42387 45.84014 -148.69648 -601.45220
Hartree 670.58457 1351.51008 812.44926 22.04554 -72.46660 -451.28812
E(xc) -204.19811 -203.58988 -204.24673 0.04862 -0.23232 -0.20755
Local -1164.26164 -2807.12053 -1451.53981 -68.09301 208.69687 1049.64926
n-local 15.43225 16.59692 17.06582 -0.32620 -0.45542 0.50014
augment 7.59485 6.85243 7.32387 0.14612 0.67042 -0.22362
Kinetic 753.52326 729.46241 751.87356 0.25721 12.22306 2.98461
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1141287 -3.0184130 -3.1171030 -0.0815901 -0.2604717 -0.0374777
in kB -4.9893864 -4.8360329 -4.9941518 -0.1307218 -0.4173219 -0.0600459
external PRESSURE = -4.9398571 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
-----------------------------------------------------------------------------------------------
-.392E+02 0.154E+03 0.536E+02 0.413E+02 -.166E+03 -.594E+02 -.193E+01 0.118E+02 0.573E+01 0.322E-05 -.169E-03 -.152E-03
-.133E+02 -.410E+02 0.128E+03 -.307E+01 0.375E+02 -.139E+03 0.164E+02 0.338E+01 0.106E+02 -.484E-04 0.595E-04 -.113E-03
0.475E+02 0.842E+02 -.158E+03 -.413E+02 -.924E+02 0.174E+03 -.610E+01 0.794E+01 -.168E+02 -.504E-03 0.246E-03 -.133E-03
-.132E+02 -.167E+03 -.140E+02 0.507E+02 0.175E+03 0.217E+02 -.372E+02 -.825E+01 -.749E+01 -.262E-03 0.223E-03 0.341E-03
0.976E+02 0.145E+03 0.509E+01 -.999E+02 -.147E+03 -.552E+01 0.228E+01 0.272E+01 0.648E+00 -.610E-04 -.392E-03 -.355E-03
-.155E+03 0.640E+02 0.319E+02 0.159E+03 -.648E+02 -.321E+02 -.414E+01 0.780E+00 0.179E+00 -.839E-04 0.239E-03 -.153E-03
0.972E+02 -.526E+02 -.135E+03 -.993E+02 0.543E+02 0.137E+03 0.189E+01 -.169E+01 -.181E+01 -.256E-03 0.699E-03 0.116E-03
-.511E+02 -.141E+03 0.461E+02 0.519E+02 0.145E+03 -.462E+02 -.930E+00 -.328E+01 0.167E+00 -.146E-03 -.234E-03 0.185E-04
0.372E+01 0.457E+02 -.205E+02 -.338E+01 -.485E+02 0.220E+02 -.344E+00 0.284E+01 -.146E+01 -.455E-04 -.581E-04 -.274E-04
0.439E+02 0.156E+02 0.274E+02 -.464E+02 -.156E+02 -.293E+02 0.248E+01 -.470E-01 0.192E+01 -.162E-04 -.203E-04 0.790E-05
-.294E+02 0.287E+02 0.355E+02 0.306E+02 -.304E+02 -.378E+02 -.122E+01 0.174E+01 0.238E+01 0.221E-05 -.391E-06 0.248E-04
-.447E+02 0.130E+01 -.268E+02 0.468E+02 -.774E+00 0.292E+02 -.212E+01 -.507E+00 -.227E+01 0.171E-04 -.632E-06 -.244E-04
0.493E+02 -.758E+01 -.129E+02 -.522E+02 0.772E+01 0.129E+02 0.306E+01 -.174E+00 -.880E-02 0.614E-05 0.446E-04 0.230E-04
-.659E+01 -.145E+02 -.471E+02 0.782E+01 0.151E+02 0.499E+02 -.124E+01 -.687E+00 -.287E+01 -.523E-04 0.597E-04 -.341E-05
0.239E+02 -.301E+02 0.203E+02 -.265E+02 0.315E+02 -.211E+02 0.261E+01 -.144E+01 0.776E+00 -.525E-06 0.393E-05 0.156E-04
-.293E+02 -.184E+02 0.301E+02 0.314E+02 0.189E+02 -.323E+02 -.209E+01 -.544E+00 0.223E+01 -.298E-04 0.521E-05 0.527E-05
-.236E+02 -.280E+02 -.240E+02 0.246E+02 0.290E+02 0.267E+02 -.966E+00 -.109E+01 -.274E+01 -.401E-04 0.106E-04 -.199E-04
0.667E+02 -.493E+02 0.641E+02 -.721E+02 0.524E+02 -.704E+02 0.527E+01 -.298E+01 0.600E+01 0.525E-04 -.100E-04 0.118E-03
-----------------------------------------------------------------------------------------------
0.243E+02 -.105E+02 0.482E+01 0.284E-13 0.284E-13 -.284E-13 -.243E+02 0.105E+02 -.481E+01 -.146E-02 0.707E-03 -.312E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57934 2.64817 4.92402 0.112002 0.051758 -0.086857
5.31096 4.94487 3.70028 0.063129 -0.127225 0.035855
3.06292 3.50314 7.00540 0.038688 -0.209926 -0.226966
3.20104 6.13267 6.25843 0.221260 -0.070196 0.197920
3.24239 2.36935 5.82142 -0.060053 0.182269 0.210795
5.82862 3.51068 4.30816 -0.068630 -0.044664 -0.056981
2.59591 5.04007 7.34581 -0.201975 0.033047 0.266849
5.62543 6.56324 3.61987 -0.175767 0.088538 0.056658
3.39809 1.05309 6.49155 -0.005987 -0.003504 -0.010489
2.06101 2.39610 4.91159 -0.004296 -0.002402 0.005120
6.40311 2.70230 3.20060 0.004052 0.011312 -0.004047
6.83248 3.75765 5.38087 0.008775 0.019447 0.043833
1.09714 5.12745 7.33523 0.141623 -0.034915 -0.009178
3.17369 5.36213 8.67807 -0.015030 0.007478 -0.087810
4.35512 7.25695 3.25015 0.024460 -0.017121 0.019520
6.63696 6.82152 2.55592 0.058144 0.010803 -0.006608
6.11160 7.08460 4.93331 0.039685 -0.032426 -0.059966
2.58507 6.45120 5.58992 -0.180081 0.137726 -0.287648
-----------------------------------------------------------------------------------
total drift: 0.008339 -0.018312 0.009932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4038791367 eV
energy without entropy= -90.4279542585 energy(sigma->0) = -90.41190418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.235 2.971 0.005 4.211
3 1.237 2.972 0.005 4.213
4 1.246 2.949 0.011 4.205
5 0.670 0.955 0.308 1.933
6 0.669 0.957 0.310 1.936
7 0.674 0.961 0.300 1.935
8 0.687 0.977 0.202 1.866
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 160.547
User time (sec): 159.795
System time (sec): 0.752
Elapsed time (sec): 160.628
Maximum memory used (kb): 893308.
Average memory used (kb): N/A
Minor page faults: 151420
Major page faults: 0
Voluntary context switches: 2328