./iterations/neb0_image05_iter105_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 01:22:32
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 0.471 0.227 0.491- 5 1.63 6 1.66
2 0.532 0.482 0.423- 6 1.63 8 1.71
3 0.325 0.356 0.673- 7 1.62 5 1.65
4 0.336 0.595 0.538- 18 0.99 7 1.71 8 2.09
5 0.331 0.223 0.574- 9 1.48 10 1.48 1 1.63 3 1.65
6 0.591 0.332 0.449- 11 1.49 12 1.51 2 1.63 1 1.66
7 0.287 0.513 0.680- 14 1.48 13 1.48 3 1.62 4 1.71
8 0.505 0.651 0.428- 17 1.49 16 1.49 15 1.59 2 1.71 4 2.09
9 0.328 0.102 0.659- 5 1.48
10 0.215 0.228 0.483- 5 1.48
11 0.649 0.279 0.322- 6 1.49
12 0.693 0.328 0.560- 6 1.51
13 0.141 0.538 0.678- 7 1.48
14 0.359 0.576 0.793- 7 1.48
15 0.410 0.777 0.437- 8 1.59
16 0.526 0.675 0.283- 8 1.49
17 0.604 0.698 0.529- 8 1.49
18 0.307 0.689 0.532- 4 0.99
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)
0.470507090 0.227395530 0.491145260
0.532108920 0.482026630 0.422761910
0.324928510 0.356258810 0.672568990
0.336300810 0.595224180 0.538108220
0.330984920 0.223260140 0.574355010
0.591429320 0.332364580 0.448804440
0.287016950 0.513299800 0.679687690
0.505366220 0.650728410 0.428199180
0.327632910 0.102187530 0.658570100
0.214547740 0.228398430 0.483277240
0.648718560 0.279116670 0.321802440
0.693273340 0.328418850 0.559695490
0.140620760 0.537910690 0.677980210
0.359466650 0.575956730 0.792765630
0.410135160 0.777245990 0.437074660
0.525948750 0.675284030 0.282946360
0.603916230 0.698040400 0.528857080
0.307183260 0.689400520 0.532458090
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)
0.47050709 0.22739553 0.49114526
0.53210892 0.48202663 0.42276191
0.32492851 0.35625881 0.67256899
0.33630081 0.59522418 0.53810822
0.33098492 0.22326014 0.57435501
0.59142932 0.33236458 0.44880444
0.28701695 0.51329980 0.67968769
0.50536622 0.65072841 0.42819918
0.32763291 0.10218753 0.65857010
0.21454774 0.22839843 0.48327724
0.64871856 0.27911667 0.32180244
0.69327334 0.32841885 0.55969549
0.14062076 0.53791069 0.67798021
0.35946665 0.57595673 0.79276563
0.41013516 0.77724599 0.43707466
0.52594875 0.67528403 0.28294636
0.60391623 0.69804040 0.52885708
0.30718326 0.68940052 0.53245809
position of ions in cartesian coordinates (Angst):
4.70507090 2.27395530 4.91145260
5.32108920 4.82026630 4.22761910
3.24928510 3.56258810 6.72568990
3.36300810 5.95224180 5.38108220
3.30984920 2.23260140 5.74355010
5.91429320 3.32364580 4.48804440
2.87016950 5.13299800 6.79687690
5.05366220 6.50728410 4.28199180
3.27632910 1.02187530 6.58570100
2.14547740 2.28398430 4.83277240
6.48718560 2.79116670 3.21802440
6.93273340 3.28418850 5.59695490
1.40620760 5.37910690 6.77980210
3.59466650 5.75956730 7.92765630
4.10135160 7.77245990 4.37074660
5.25948750 6.75284030 2.82946360
6.03916230 6.98040400 5.28857080
3.07183260 6.89400520 5.32458090
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4063 (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) : 0.3730749E+03 (-0.1430460E+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 = 1130.71377011
-Hartree energ DENC = -2923.54442862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55141962
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00627268
eigenvalues EBANDS = -267.36439880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.07490762 eV
energy without entropy = 373.08118030 energy(sigma->0) = 373.07699851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3694066E+03 (-0.3570589E+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 = 1130.71377011
-Hartree energ DENC = -2923.54442862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55141962
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00678566
eigenvalues EBANDS = -636.78409732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.66826744 eV
energy without entropy = 3.66148178 energy(sigma->0) = 3.66600555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9790420E+02 (-0.9754242E+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 = 1130.71377011
-Hartree energ DENC = -2923.54442862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55141962
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01182247
eigenvalues EBANDS = -734.69333055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.23592898 eV
energy without entropy = -94.24775145 energy(sigma->0) = -94.23986980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4589968E+01 (-0.4578244E+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 = 1130.71377011
-Hartree energ DENC = -2923.54442862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55141962
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -739.28307327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82589665 eV
energy without entropy = -98.83749417 energy(sigma->0) = -98.82976249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9806184E-01 (-0.9800831E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6589320 magnetization
Broyden mixing:
rms(total) = 0.21894E+01 rms(broyden)= 0.21884E+01
rms(prec ) = 0.26935E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -2923.54442862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55141962
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -739.38113479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.92395849 eV
energy without entropy = -98.93555569 energy(sigma->0) = -98.92782422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8364631E+01 (-0.2866306E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1113413 magnetization
Broyden mixing:
rms(total) = 0.11231E+01 rms(broyden)= 0.11228E+01
rms(prec ) = 0.12649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
1.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3022.33677274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05562809
PAW double counting = 3062.63893172 -3000.97102522
entropy T*S EENTRO = 0.01321118
eigenvalues EBANDS = -637.30822226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55932793 eV
energy without entropy = -90.57253911 energy(sigma->0) = -90.56373166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8902374E+00 (-0.1801846E+00)
number of electron 50.0000004 magnetization
augmentation part 2.0255317 magnetization
Broyden mixing:
rms(total) = 0.46932E+00 rms(broyden)= 0.46925E+00
rms(prec ) = 0.57919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.1295 1.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3048.41038342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15263162
PAW double counting = 4615.25798250 -4553.69607746
entropy T*S EENTRO = 0.01202425
eigenvalues EBANDS = -612.33418931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66909050 eV
energy without entropy = -89.68111475 energy(sigma->0) = -89.67309859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3943163E+00 (-0.6326407E-01)
number of electron 50.0000004 magnetization
augmentation part 2.0455120 magnetization
Broyden mixing:
rms(total) = 0.15622E+00 rms(broyden)= 0.15620E+00
rms(prec ) = 0.22056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
2.1489 1.1097 1.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3063.40204685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38966262
PAW double counting = 5309.67832570 -5248.11282055
entropy T*S EENTRO = 0.01163442
eigenvalues EBANDS = -598.18845083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27477419 eV
energy without entropy = -89.28640860 energy(sigma->0) = -89.27865233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8298378E-01 (-0.1256978E-01)
number of electron 50.0000004 magnetization
augmentation part 2.0502221 magnetization
Broyden mixing:
rms(total) = 0.45179E-01 rms(broyden)= 0.45157E-01
rms(prec ) = 0.94200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
2.3683 1.1563 1.1563 1.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3078.34339213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30858074
PAW double counting = 5557.19907147 -5495.67693663
entropy T*S EENTRO = 0.01165250
eigenvalues EBANDS = -584.03968766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19179041 eV
energy without entropy = -89.20344291 energy(sigma->0) = -89.19567457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1208461E-01 (-0.5146527E-02)
number of electron 50.0000004 magnetization
augmentation part 2.0380909 magnetization
Broyden mixing:
rms(total) = 0.34801E-01 rms(broyden)= 0.34786E-01
rms(prec ) = 0.62601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5630
2.3157 2.3157 0.9102 1.1367 1.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3087.32304737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68762467
PAW double counting = 5610.63829231 -5549.13498804
entropy T*S EENTRO = 0.01173117
eigenvalues EBANDS = -575.40823984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17970580 eV
energy without entropy = -89.19143697 energy(sigma->0) = -89.18361619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1475970E-02 (-0.1315917E-02)
number of electron 50.0000004 magnetization
augmentation part 2.0443485 magnetization
Broyden mixing:
rms(total) = 0.12996E-01 rms(broyden)= 0.12988E-01
rms(prec ) = 0.34796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
2.6520 2.2888 1.0011 1.0011 1.1314 1.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3088.92793869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62596561
PAW double counting = 5546.53632573 -5484.99109240
entropy T*S EENTRO = 0.01170693
eigenvalues EBANDS = -573.78507026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18118177 eV
energy without entropy = -89.19288870 energy(sigma->0) = -89.18508408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1397455E-02 (-0.3275289E-03)
number of electron 50.0000004 magnetization
augmentation part 2.0445284 magnetization
Broyden mixing:
rms(total) = 0.12795E-01 rms(broyden)= 0.12794E-01
rms(prec ) = 0.25597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
2.7446 2.7446 0.9328 1.2705 1.2705 1.1190 1.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3091.52771380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70665346
PAW double counting = 5552.43650588 -5490.88666554
entropy T*S EENTRO = 0.01172114
eigenvalues EBANDS = -571.27200167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18257923 eV
energy without entropy = -89.19430036 energy(sigma->0) = -89.18648627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.5930235E-02 (-0.3857697E-03)
number of electron 50.0000004 magnetization
augmentation part 2.0425092 magnetization
Broyden mixing:
rms(total) = 0.80615E-02 rms(broyden)= 0.80566E-02
rms(prec ) = 0.14132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6945
3.7321 2.3402 2.3402 1.1326 1.1326 0.9269 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3093.53415720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72731613
PAW double counting = 5547.03427336 -5485.47852469
entropy T*S EENTRO = 0.01175300
eigenvalues EBANDS = -569.29809137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18850946 eV
energy without entropy = -89.20026246 energy(sigma->0) = -89.19242713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2697445E-02 (-0.8945270E-04)
number of electron 50.0000004 magnetization
augmentation part 2.0420417 magnetization
Broyden mixing:
rms(total) = 0.56644E-02 rms(broyden)= 0.56636E-02
rms(prec ) = 0.93192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7440
4.4588 2.4369 2.4369 1.1934 1.1934 0.9865 0.8990 1.0457 1.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3094.52551078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75493172
PAW double counting = 5553.45163855 -5491.89574642
entropy T*S EENTRO = 0.01174391
eigenvalues EBANDS = -568.33718520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19120691 eV
energy without entropy = -89.20295082 energy(sigma->0) = -89.19512154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3067824E-02 (-0.1379268E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0425767 magnetization
Broyden mixing:
rms(total) = 0.45011E-02 rms(broyden)= 0.44971E-02
rms(prec ) = 0.66141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7825
5.3609 2.6125 2.1921 1.4208 1.1403 1.1403 0.9453 0.9453 1.0335 1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3094.72656027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74583173
PAW double counting = 5548.00402295 -5486.44835421
entropy T*S EENTRO = 0.01173227
eigenvalues EBANDS = -568.12986852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19427473 eV
energy without entropy = -89.20600700 energy(sigma->0) = -89.19818549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9959090E-03 (-0.1787351E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0427120 magnetization
Broyden mixing:
rms(total) = 0.25097E-02 rms(broyden)= 0.25095E-02
rms(prec ) = 0.39518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
6.0764 2.7125 2.4143 1.8155 0.9242 1.1091 1.1091 1.1447 1.1447 1.0685
1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3094.69791028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73853358
PAW double counting = 5547.71289278 -5486.15675659
entropy T*S EENTRO = 0.01173780
eigenvalues EBANDS = -568.15268923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19527064 eV
energy without entropy = -89.20700844 energy(sigma->0) = -89.19918324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1190159E-02 (-0.2443945E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0425877 magnetization
Broyden mixing:
rms(total) = 0.12270E-02 rms(broyden)= 0.12247E-02
rms(prec ) = 0.20009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
6.6624 3.1332 2.3841 2.2538 1.0341 1.0341 1.3743 1.1312 1.1312 1.0051
1.0051 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3094.76299759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73730932
PAW double counting = 5550.09803253 -5488.54248157
entropy T*S EENTRO = 0.01174188
eigenvalues EBANDS = -568.08698668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19646080 eV
energy without entropy = -89.20820268 energy(sigma->0) = -89.20037476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5019205E-03 (-0.4744344E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0426897 magnetization
Broyden mixing:
rms(total) = 0.85633E-03 rms(broyden)= 0.85607E-03
rms(prec ) = 0.12398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9590
7.1564 3.6749 2.5797 2.1691 1.0630 1.0630 1.3426 1.1213 1.1213 1.1637
1.1637 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3094.72494375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73447330
PAW double counting = 5550.02015134 -5488.46464218
entropy T*S EENTRO = 0.01173979
eigenvalues EBANDS = -568.12266252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19696272 eV
energy without entropy = -89.20870251 energy(sigma->0) = -89.20087598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1806735E-03 (-0.2756471E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0427359 magnetization
Broyden mixing:
rms(total) = 0.47266E-03 rms(broyden)= 0.47206E-03
rms(prec ) = 0.66670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9787
7.2352 4.0420 2.3992 2.3992 1.9427 1.0490 1.0490 1.4786 1.1404 1.1404
1.0291 1.0291 0.9138 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3094.72537686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73448004
PAW double counting = 5550.25198289 -5488.69645600
entropy T*S EENTRO = 0.01173804
eigenvalues EBANDS = -568.12243280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19714339 eV
energy without entropy = -89.20888143 energy(sigma->0) = -89.20105607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.1052954E-03 (-0.1633208E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0426294 magnetization
Broyden mixing:
rms(total) = 0.56634E-03 rms(broyden)= 0.56618E-03
rms(prec ) = 0.72874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9866
7.5641 4.3469 2.6912 2.5792 2.0323 1.0397 1.0397 1.3378 1.0476 1.0476
1.1200 1.1200 0.9088 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3094.72078035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73471527
PAW double counting = 5550.09113773 -5488.53573207
entropy T*S EENTRO = 0.01173788
eigenvalues EBANDS = -568.12724846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19724869 eV
energy without entropy = -89.20898656 energy(sigma->0) = -89.20116131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1545599E-04 (-0.2377446E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0426156 magnetization
Broyden mixing:
rms(total) = 0.42932E-03 rms(broyden)= 0.42930E-03
rms(prec ) = 0.54997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0021
7.6785 4.6733 2.6755 2.6755 2.0429 1.0644 1.0644 1.3430 1.3430 1.4036
1.1290 1.1290 0.9893 0.9893 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3094.72308394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73483111
PAW double counting = 5550.05234612 -5488.49694685
entropy T*S EENTRO = 0.01173824
eigenvalues EBANDS = -568.12507013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19726414 eV
energy without entropy = -89.20900238 energy(sigma->0) = -89.20117689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1154048E-04 (-0.8387921E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0426222 magnetization
Broyden mixing:
rms(total) = 0.32152E-03 rms(broyden)= 0.32112E-03
rms(prec ) = 0.41017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9335
7.7910 4.8089 2.8605 2.4169 2.0149 1.7198 1.1052 1.1052 1.0174 1.0174
1.1236 1.1236 1.0511 1.0511 0.9464 0.9464 0.7705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3094.72310836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73469423
PAW double counting = 5549.89482778 -5488.33937546
entropy T*S EENTRO = 0.01173926
eigenvalues EBANDS = -568.12497443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19727568 eV
energy without entropy = -89.20901494 energy(sigma->0) = -89.20118877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3898303E-06 (-0.1693597E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0426222 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.71377011
-Hartree energ DENC = -3094.72284648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73470316
PAW double counting = 5549.89339748 -5488.33793575
entropy T*S EENTRO = 0.01173910
eigenvalues EBANDS = -568.12525489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19727607 eV
energy without entropy = -89.20901518 energy(sigma->0) = -89.20118911
--------------------------------------------------------------------------------------------------------
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 -79.5309 2 -78.9618 3 -80.1649 4 -80.9119 5 -93.2116
6 -92.8098 7 -93.7282 8 -92.7131 9 -39.8628 10 -39.7894
11 -39.2778 12 -39.3207 13 -40.2248 14 -40.2275 15 -38.5389
16 -38.9253 17 -39.2788 18 -44.5301
E-fermi : -4.9704 XC(G=0): -2.5926 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3081 2.00000
2 -24.3528 2.00000
3 -23.6248 2.00000
4 -22.8190 2.00000
5 -14.4133 2.00000
6 -13.3439 2.00000
7 -13.0369 2.00000
8 -11.9097 2.00000
9 -10.7254 2.00000
10 -10.2817 2.00000
11 -9.7646 2.00000
12 -9.3535 2.00000
13 -9.2096 2.00000
14 -8.7654 2.00000
15 -8.6567 2.00000
16 -8.3238 2.00000
17 -8.2084 2.00000
18 -7.5970 2.00000
19 -7.3404 2.00000
20 -7.0612 2.00000
21 -6.6492 2.00000
22 -6.4431 2.00000
23 -6.1731 2.00000
24 -5.5534 2.00030
25 -5.1344 1.98985
26 -0.1002 -0.00000
27 0.0107 -0.00000
28 0.1222 -0.00000
29 0.6517 0.00000
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31 1.1793 0.00000
32 1.3105 0.00000
33 1.4056 0.00000
34 1.5500 0.00000
35 1.6871 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3086 2.00000
2 -24.3532 2.00000
3 -23.6253 2.00000
4 -22.8195 2.00000
5 -14.4134 2.00000
6 -13.3444 2.00000
7 -13.0371 2.00000
8 -11.9104 2.00000
9 -10.7252 2.00000
10 -10.2815 2.00000
11 -9.7655 2.00000
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14 -8.7645 2.00000
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18 -7.5973 2.00000
19 -7.3411 2.00000
20 -7.0628 2.00000
21 -6.6492 2.00000
22 -6.4460 2.00000
23 -6.1741 2.00000
24 -5.5542 2.00029
25 -5.1353 1.99194
26 -0.0786 -0.00000
27 0.1023 -0.00000
28 0.2188 -0.00000
29 0.6127 0.00000
30 0.7579 0.00000
31 1.0116 0.00000
32 1.2056 0.00000
33 1.3861 0.00000
34 1.5937 0.00000
35 1.6861 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3086 2.00000
2 -24.3533 2.00000
3 -23.6252 2.00000
4 -22.8195 2.00000
5 -14.4125 2.00000
6 -13.3455 2.00000
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8 -11.9091 2.00000
9 -10.7237 2.00000
10 -10.2756 2.00000
11 -9.7668 2.00000
12 -9.3686 2.00000
13 -9.2102 2.00000
14 -8.7650 2.00000
15 -8.6566 2.00000
16 -8.3240 2.00000
17 -8.2064 2.00000
18 -7.5943 2.00000
19 -7.3375 2.00000
20 -7.0605 2.00000
21 -6.6452 2.00000
22 -6.4404 2.00000
23 -6.1780 2.00000
24 -5.5581 2.00026
25 -5.1430 2.00889
26 -0.0653 -0.00000
27 0.0374 -0.00000
28 0.2152 -0.00000
29 0.6638 0.00000
30 0.8266 0.00000
31 1.0716 0.00000
32 1.1935 0.00000
33 1.3565 0.00000
34 1.5125 0.00000
35 1.7330 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3087 2.00000
2 -24.3532 2.00000
3 -23.6252 2.00000
4 -22.8195 2.00000
5 -14.4135 2.00000
6 -13.3442 2.00000
7 -13.0372 2.00000
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9 -10.7256 2.00000
10 -10.2821 2.00000
11 -9.7653 2.00000
12 -9.3543 2.00000
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22 -6.4446 2.00000
23 -6.1737 2.00000
24 -5.5544 2.00029
25 -5.1346 1.99045
26 -0.0986 -0.00000
27 0.0738 -0.00000
28 0.1760 -0.00000
29 0.6051 0.00000
30 0.7804 0.00000
31 1.1745 0.00000
32 1.2941 0.00000
33 1.3344 0.00000
34 1.4941 0.00000
35 1.7385 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3086 2.00000
2 -24.3533 2.00000
3 -23.6251 2.00000
4 -22.8195 2.00000
5 -14.4125 2.00000
6 -13.3456 2.00000
7 -13.0387 2.00000
8 -11.9092 2.00000
9 -10.7231 2.00000
10 -10.2749 2.00000
11 -9.7671 2.00000
12 -9.3685 2.00000
13 -9.2116 2.00000
14 -8.7637 2.00000
15 -8.6569 2.00000
16 -8.3239 2.00000
17 -8.2065 2.00000
18 -7.5938 2.00000
19 -7.3373 2.00000
20 -7.0614 2.00000
21 -6.6443 2.00000
22 -6.4425 2.00000
23 -6.1786 2.00000
24 -5.5581 2.00026
25 -5.1432 2.00916
26 -0.0181 -0.00000
27 0.1218 -0.00000
28 0.2667 -0.00000
29 0.6092 0.00000
30 0.8391 0.00000
31 1.0097 0.00000
32 1.1149 0.00000
33 1.3248 0.00000
34 1.4303 0.00000
35 1.5889 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3086 2.00000
2 -24.3532 2.00000
3 -23.6252 2.00000
4 -22.8195 2.00000
5 -14.4125 2.00000
6 -13.3454 2.00000
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17 -8.2066 2.00000
18 -7.5946 2.00000
19 -7.3379 2.00000
20 -7.0591 2.00000
21 -6.6455 2.00000
22 -6.4412 2.00000
23 -6.1779 2.00000
24 -5.5585 2.00026
25 -5.1427 2.00811
26 -0.0704 -0.00000
27 0.0376 -0.00000
28 0.2864 -0.00000
29 0.6890 0.00000
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31 1.0388 0.00000
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33 1.2966 0.00000
34 1.4223 0.00000
35 1.5295 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3086 2.00000
2 -24.3532 2.00000
3 -23.6253 2.00000
4 -22.8195 2.00000
5 -14.4135 2.00000
6 -13.3444 2.00000
7 -13.0371 2.00000
8 -11.9104 2.00000
9 -10.7250 2.00000
10 -10.2815 2.00000
11 -9.7656 2.00000
12 -9.3542 2.00000
13 -9.2119 2.00000
14 -8.7644 2.00000
15 -8.6574 2.00000
16 -8.3232 2.00000
17 -8.2094 2.00000
18 -7.5975 2.00000
19 -7.3414 2.00000
20 -7.0615 2.00000
21 -6.6499 2.00000
22 -6.4464 2.00000
23 -6.1738 2.00000
24 -5.5545 2.00029
25 -5.1350 1.99120
26 -0.1152 -0.00000
27 0.1121 -0.00000
28 0.3491 -0.00000
29 0.6055 0.00000
30 0.8724 0.00000
31 0.9559 0.00000
32 1.1881 0.00000
33 1.3417 0.00000
34 1.5420 0.00000
35 1.6205 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3082 2.00000
2 -24.3529 2.00000
3 -23.6248 2.00000
4 -22.8191 2.00000
5 -14.4123 2.00000
6 -13.3452 2.00000
7 -13.0384 2.00000
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9 -10.7225 2.00000
10 -10.2746 2.00000
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14 -8.7633 2.00000
15 -8.6564 2.00000
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20 -7.0597 2.00000
21 -6.6444 2.00000
22 -6.4426 2.00000
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31 1.1168 0.00000
32 1.2328 0.00000
33 1.2575 0.00000
34 1.4611 0.00000
35 1.5790 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
13.653 -16.727 -0.045 -0.022 0.015 0.057 0.028 -0.019
-16.727 20.523 0.057 0.028 -0.019 -0.072 -0.036 0.024
-0.045 0.057 -10.226 0.015 -0.044 12.627 -0.020 0.059
-0.022 0.028 0.015 -10.216 0.059 -0.020 12.615 -0.079
0.015 -0.019 -0.044 0.059 -10.307 0.059 -0.079 12.735
0.057 -0.072 12.627 -0.020 0.059 -15.511 0.027 -0.079
0.028 -0.036 -0.020 12.615 -0.079 0.027 -15.494 0.106
-0.019 0.024 0.059 -0.079 12.735 -0.079 0.106 -15.656
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.158 0.080 -0.054 0.064 0.032 -0.021
0.575 0.142 0.147 0.072 -0.048 0.030 0.014 -0.009
0.158 0.147 2.287 -0.033 0.082 0.294 -0.021 0.060
0.080 0.072 -0.033 2.290 -0.117 -0.021 0.284 -0.080
-0.054 -0.048 0.082 -0.117 2.452 0.060 -0.080 0.405
0.064 0.030 0.294 -0.021 0.060 0.043 -0.006 0.017
0.032 0.014 -0.021 0.284 -0.080 -0.006 0.041 -0.022
-0.021 -0.009 0.060 -0.080 0.405 0.017 -0.022 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 54.41239 1357.56539 -281.26611 -92.91617 -122.35421 -676.66000
Hartree 806.08401 1720.64827 567.99082 -53.60884 -80.87855 -471.60127
E(xc) -204.28452 -203.26863 -204.58268 -0.03425 -0.20768 -0.64763
Local -1446.73596 -3619.50304 -883.48602 140.51766 198.76015 1131.68678
n-local 13.51559 15.81951 15.05643 -2.57777 0.63768 2.82755
augment 8.03147 5.68907 8.28362 0.80432 0.13738 0.35338
Kinetic 759.64425 711.05672 768.53102 8.60923 4.16260 12.53245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7997182 -4.4596534 -1.9398719 0.7941794 0.2573816 -1.5087482
in kB -2.8834677 -7.1451555 -3.1080187 1.2724163 0.4123709 -2.4172821
external PRESSURE = -4.3788806 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
-----------------------------------------------------------------------------------------------
-.559E+02 0.198E+03 0.692E+02 0.621E+02 -.217E+03 -.784E+02 -.608E+01 0.184E+02 0.903E+01 0.295E-03 -.311E-03 -.604E-03
-.100E+03 -.392E+02 0.127E+03 0.938E+02 0.419E+02 -.135E+03 0.617E+01 -.259E+01 0.796E+01 -.126E-03 0.364E-03 -.462E-03
0.644E+02 0.695E+02 -.191E+03 -.570E+02 -.778E+02 0.208E+03 -.737E+01 0.841E+01 -.171E+02 -.344E-03 0.441E-03 -.750E-03
0.102E+03 -.103E+03 0.288E+02 -.912E+02 0.826E+02 -.466E+02 -.107E+02 0.202E+02 0.181E+02 0.352E-03 -.535E-03 -.435E-03
0.119E+03 0.148E+03 -.124E+02 -.120E+03 -.151E+03 0.110E+02 0.174E+01 0.255E+01 0.126E+01 -.262E-03 -.725E-03 -.591E-03
-.175E+03 0.635E+02 0.443E+02 0.179E+03 -.638E+02 -.452E+02 -.324E+01 0.442E+00 0.753E+00 -.127E-03 0.105E-02 -.508E-03
0.991E+02 -.805E+02 -.142E+03 -.101E+03 0.816E+02 0.146E+03 0.214E+01 -.834E+00 -.335E+01 -.940E-04 0.108E-02 -.379E-03
-.550E+02 -.145E+03 0.615E+02 0.625E+02 0.152E+03 -.653E+02 -.755E+01 -.777E+01 0.365E+01 0.185E-04 -.901E-03 -.114E-03
0.107E+02 0.425E+02 -.276E+02 -.108E+02 -.453E+02 0.296E+02 0.581E-01 0.269E+01 -.185E+01 -.161E-04 -.967E-04 -.426E-04
0.459E+02 0.163E+02 0.275E+02 -.486E+02 -.162E+02 -.296E+02 0.253E+01 -.979E-01 0.200E+01 -.380E-04 -.277E-04 -.750E-04
-.310E+02 0.206E+02 0.418E+02 0.322E+02 -.217E+02 -.444E+02 -.119E+01 0.112E+01 0.269E+01 0.258E-04 -.136E-04 -.662E-04
-.462E+02 0.788E+01 -.271E+02 0.481E+02 -.785E+01 0.292E+02 -.206E+01 0.108E+00 -.223E+01 0.482E-04 0.194E-04 -.379E-04
0.516E+02 -.128E+02 -.144E+02 -.549E+02 0.132E+02 0.145E+02 0.318E+01 -.526E+00 0.785E-01 -.293E-04 0.241E-04 -.106E-04
-.107E+02 -.242E+02 -.484E+02 0.122E+02 0.255E+02 0.510E+02 -.162E+01 -.137E+01 -.248E+01 0.166E-04 0.848E-04 0.308E-04
0.913E+01 -.438E+02 0.143E+02 -.102E+02 0.456E+02 -.143E+02 0.114E+01 -.208E+01 0.979E-01 0.322E-04 0.917E-05 -.320E-04
-.107E+02 -.220E+02 0.465E+02 0.114E+02 0.225E+02 -.497E+02 -.349E+00 -.536E+00 0.300E+01 0.456E-04 -.201E-04 0.201E-05
-.381E+02 -.292E+02 -.215E+02 0.404E+02 0.302E+02 0.236E+02 -.202E+01 -.103E+01 -.210E+01 -.355E-04 -.151E-04 -.694E-04
0.446E+02 -.974E+02 0.391E+01 -.469E+02 0.105E+03 -.465E+01 0.217E+01 -.751E+01 0.694E+00 0.115E-03 -.306E-03 -.733E-05
-----------------------------------------------------------------------------------------------
0.231E+02 -.295E+02 -.202E+02 -.426E-13 0.000E+00 0.888E-15 -.231E+02 0.295E+02 0.202E+02 -.124E-03 0.124E-03 -.415E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70507 2.27396 4.91145 0.106432 -0.043729 -0.117667
5.32109 4.82027 4.22762 0.017767 0.096555 0.182614
3.24929 3.56259 6.72569 -0.050856 0.066231 0.098475
3.36301 5.95224 5.38108 -0.129265 -0.038044 0.281855
3.30985 2.23260 5.74355 0.055348 0.010884 -0.095040
5.91429 3.32365 4.48804 0.032324 0.198782 -0.157054
2.87017 5.13300 6.79688 -0.071526 0.289540 -0.071446
5.05366 6.50728 4.28199 -0.081493 -0.052804 -0.147593
3.27633 1.02188 6.58570 0.007019 -0.098118 0.159170
2.14548 2.28398 4.83277 -0.130908 -0.007024 -0.144425
6.48719 2.79117 3.21802 0.008882 0.029623 0.073158
6.93273 3.28419 5.59695 -0.151538 0.138424 -0.158841
1.40621 5.37911 6.77980 -0.082776 -0.080842 0.226524
3.59467 5.75957 7.92766 -0.055241 -0.049807 0.114456
4.10135 7.77246 4.37075 0.061264 -0.308209 0.018965
5.25949 6.75284 2.82946 0.369061 -0.033742 -0.169136
6.03916 6.98040 5.28857 0.221894 -0.028333 -0.046589
3.07183 6.89401 5.32458 -0.126388 -0.089388 -0.047425
-----------------------------------------------------------------------------------
total drift: -0.019765 -0.013669 -0.003717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1972760728 eV
energy without entropy= -89.2090151767 energy(sigma->0) = -89.20118911
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.974 0.005 4.217
2 1.233 2.966 0.004 4.203
3 1.236 2.979 0.005 4.220
4 1.251 2.946 0.010 4.207
5 0.675 0.967 0.310 1.953
6 0.667 0.947 0.307 1.922
7 0.679 0.957 0.288 1.925
8 0.661 0.895 0.218 1.774
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.150 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.149 0.001 0.000 0.150
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 9.15 15.64 1.15 25.95
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.188
User time (sec): 160.332
System time (sec): 0.856
Elapsed time (sec): 161.407
Maximum memory used (kb): 882076.
Average memory used (kb): N/A
Minor page faults: 135149
Major page faults: 0
Voluntary context switches: 5499