./iterations/neb0_image04_iter15_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:09:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.229 0.482- 5 1.64 6 1.65
2 0.553 0.468 0.383- 6 1.68 8 1.74
3 0.332 0.371 0.665- 5 1.65 7 1.69
4 0.321 0.641 0.583- 18 0.97 7 1.69
5 0.331 0.235 0.570- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.602 0.317 0.437- 11 1.50 12 1.50 1 1.65 2 1.68
7 0.278 0.527 0.700- 14 1.52 13 1.53 4 1.69 3 1.69
8 0.510 0.636 0.401- 16 1.48 17 1.51 2 1.74
9 0.329 0.115 0.660- 5 1.49
10 0.215 0.238 0.477- 5 1.50
11 0.668 0.239 0.327- 6 1.50
12 0.694 0.331 0.555- 6 1.50
13 0.126 0.508 0.712- 7 1.53
14 0.344 0.551 0.835- 7 1.52
15 0.369 0.762 0.377-
16 0.568 0.693 0.278- 8 1.48
17 0.583 0.679 0.526- 8 1.51
18 0.319 0.735 0.561- 4 0.97
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)
0.469472130 0.229086630 0.481693800
0.553452200 0.468266880 0.382873510
0.332040410 0.370533000 0.664879980
0.321074140 0.640794780 0.583128150
0.331265040 0.234794950 0.570411930
0.601838130 0.316907040 0.437403590
0.277702660 0.526728640 0.699923350
0.509794500 0.635588840 0.401074690
0.328748020 0.115332420 0.660232330
0.214503990 0.237623130 0.476713890
0.667836040 0.239013780 0.327495330
0.693881300 0.330516210 0.555239410
0.126436510 0.507630160 0.711879100
0.343800620 0.550580080 0.835255400
0.368833730 0.761500490 0.377309300
0.567731480 0.693496880 0.278143350
0.582994140 0.678738180 0.526088220
0.318681110 0.735385870 0.561312680
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)
0.46947213 0.22908663 0.48169380
0.55345220 0.46826688 0.38287351
0.33204041 0.37053300 0.66487998
0.32107414 0.64079478 0.58312815
0.33126504 0.23479495 0.57041193
0.60183813 0.31690704 0.43740359
0.27770266 0.52672864 0.69992335
0.50979450 0.63558884 0.40107469
0.32874802 0.11533242 0.66023233
0.21450399 0.23762313 0.47671389
0.66783604 0.23901378 0.32749533
0.69388130 0.33051621 0.55523941
0.12643651 0.50763016 0.71187910
0.34380062 0.55058008 0.83525540
0.36883373 0.76150049 0.37730930
0.56773148 0.69349688 0.27814335
0.58299414 0.67873818 0.52608822
0.31868111 0.73538587 0.56131268
position of ions in cartesian coordinates (Angst):
4.69472130 2.29086630 4.81693800
5.53452200 4.68266880 3.82873510
3.32040410 3.70533000 6.64879980
3.21074140 6.40794780 5.83128150
3.31265040 2.34794950 5.70411930
6.01838130 3.16907040 4.37403590
2.77702660 5.26728640 6.99923350
5.09794500 6.35588840 4.01074690
3.28748020 1.15332420 6.60232330
2.14503990 2.37623130 4.76713890
6.67836040 2.39013780 3.27495330
6.93881300 3.30516210 5.55239410
1.26436510 5.07630160 7.11879100
3.43800620 5.50580080 8.35255400
3.68833730 7.61500490 3.77309300
5.67731480 6.93496880 2.78143350
5.82994140 6.78738180 5.26088220
3.18681110 7.35385870 5.61312680
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
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) : 0.3593238E+03 (-0.1425119E+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 = 900.41554799
-Hartree energ DENC = -2708.55321769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.29715553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01383041
eigenvalues EBANDS = -264.54666430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.32380910 eV
energy without entropy = 359.33763951 energy(sigma->0) = 359.32841924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3533139E+03 (-0.3402048E+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 = 900.41554799
-Hartree energ DENC = -2708.55321769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.29715553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01167102
eigenvalues EBANDS = -617.88607976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.00989507 eV
energy without entropy = 5.99822405 energy(sigma->0) = 6.00600473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9877062E+02 (-0.9828973E+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 = 900.41554799
-Hartree energ DENC = -2708.55321769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.29715553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01257123
eigenvalues EBANDS = -716.65760127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.76072622 eV
energy without entropy = -92.77329745 energy(sigma->0) = -92.76491663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4893036E+01 (-0.4877169E+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 = 900.41554799
-Hartree energ DENC = -2708.55321769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.29715553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159622
eigenvalues EBANDS = -721.54966208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.65376204 eV
energy without entropy = -97.66535826 energy(sigma->0) = -97.65762745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1069721E+00 (-0.1069156E+00)
number of electron 50.0000105 magnetization
augmentation part 2.6741410 magnetization
Broyden mixing:
rms(total) = 0.21186E+01 rms(broyden)= 0.21174E+01
rms(prec ) = 0.26378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2708.55321769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.29715553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -721.65663397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.76073413 eV
energy without entropy = -97.77233015 energy(sigma->0) = -97.76459947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8349118E+01 (-0.3104494E+01)
number of electron 50.0000087 magnetization
augmentation part 2.0883414 magnetization
Broyden mixing:
rms(total) = 0.10916E+01 rms(broyden)= 0.10912E+01
rms(prec ) = 0.12229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2807.91046763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.81684302
PAW double counting = 2941.90531215 -2880.20661932
entropy T*S EENTRO = 0.01159852
eigenvalues EBANDS = -619.07898200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41161608 eV
energy without entropy = -89.42321460 energy(sigma->0) = -89.41548225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7171368E+00 (-0.1628747E+00)
number of electron 50.0000086 magnetization
augmentation part 2.0128214 magnetization
Broyden mixing:
rms(total) = 0.47124E+00 rms(broyden)= 0.47119E+00
rms(prec ) = 0.57907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
1.1188 1.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2828.17898439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.51213186
PAW double counting = 4257.20186627 -4195.54169644
entropy T*S EENTRO = 0.01159898
eigenvalues EBANDS = -599.75009473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69447928 eV
energy without entropy = -88.70607826 energy(sigma->0) = -88.69834561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3616701E+00 (-0.6177202E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0340542 magnetization
Broyden mixing:
rms(total) = 0.16954E+00 rms(broyden)= 0.16953E+00
rms(prec ) = 0.23067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
2.1393 1.0925 1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2842.21289208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68119194
PAW double counting = 4851.54259641 -4789.87172956
entropy T*S EENTRO = 0.01159834
eigenvalues EBANDS = -586.53427343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.33280921 eV
energy without entropy = -88.34440755 energy(sigma->0) = -88.33667532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8406625E-01 (-0.1336485E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0322362 magnetization
Broyden mixing:
rms(total) = 0.44397E-01 rms(broyden)= 0.44370E-01
rms(prec ) = 0.85553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
2.3560 1.0586 1.0586 1.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2857.76401311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.66009339
PAW double counting = 5071.40708676 -5009.79459655
entropy T*S EENTRO = 0.01160089
eigenvalues EBANDS = -571.81961353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.24874296 eV
energy without entropy = -88.26034385 energy(sigma->0) = -88.25260992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7294458E-02 (-0.2999612E-02)
number of electron 50.0000087 magnetization
augmentation part 2.0253116 magnetization
Broyden mixing:
rms(total) = 0.29863E-01 rms(broyden)= 0.29855E-01
rms(prec ) = 0.56107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
2.3017 2.3017 0.9629 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2864.56766896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96108531
PAW double counting = 5094.71569185 -5033.11177663
entropy T*S EENTRO = 0.01160259
eigenvalues EBANDS = -565.30108185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.24144850 eV
energy without entropy = -88.25305110 energy(sigma->0) = -88.24531604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4817587E-02 (-0.1897718E-02)
number of electron 50.0000087 magnetization
augmentation part 2.0334315 magnetization
Broyden mixing:
rms(total) = 0.22330E-01 rms(broyden)= 0.22316E-01
rms(prec ) = 0.38185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.4209 2.4209 1.0891 1.0891 0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2867.16499791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95504967
PAW double counting = 5034.46229214 -4972.82216840
entropy T*S EENTRO = 0.01160115
eigenvalues EBANDS = -562.73874192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.24626609 eV
energy without entropy = -88.25786725 energy(sigma->0) = -88.25013314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1530693E-03 (-0.3851576E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0298350 magnetization
Broyden mixing:
rms(total) = 0.15678E-01 rms(broyden)= 0.15675E-01
rms(prec ) = 0.28047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.5886 2.5886 0.9203 1.1337 1.1337 1.0524 1.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2868.92834803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03091939
PAW double counting = 5047.33918593 -4985.70427188
entropy T*S EENTRO = 0.01160181
eigenvalues EBANDS = -561.04620557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.24641916 eV
energy without entropy = -88.25802097 energy(sigma->0) = -88.25028643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.3811079E-02 (-0.8029950E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0285981 magnetization
Broyden mixing:
rms(total) = 0.12039E-01 rms(broyden)= 0.12026E-01
rms(prec ) = 0.19451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
2.9658 2.4855 1.8299 1.0980 1.0980 0.9218 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2870.44270772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05127994
PAW double counting = 5044.04329030 -4982.39820885
entropy T*S EENTRO = 0.01160190
eigenvalues EBANDS = -559.56618500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25023024 eV
energy without entropy = -88.26183214 energy(sigma->0) = -88.25409754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2234371E-02 (-0.1240900E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0278768 magnetization
Broyden mixing:
rms(total) = 0.90680E-02 rms(broyden)= 0.90674E-02
rms(prec ) = 0.13563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
3.5365 2.6174 2.0931 0.9546 0.9546 1.0937 1.0937 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2871.55747069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07845947
PAW double counting = 5048.47665664 -4986.83074630
entropy T*S EENTRO = 0.01160208
eigenvalues EBANDS = -558.48166500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25246461 eV
energy without entropy = -88.26406669 energy(sigma->0) = -88.25633197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1974139E-02 (-0.1550915E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0274552 magnetization
Broyden mixing:
rms(total) = 0.32266E-02 rms(broyden)= 0.32171E-02
rms(prec ) = 0.62239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7097
4.8046 2.6548 2.2541 1.3169 1.0480 0.9750 1.0357 1.0357 0.9864 0.9864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2872.07500396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08332022
PAW double counting = 5047.42987915 -4985.78498713
entropy T*S EENTRO = 0.01160212
eigenvalues EBANDS = -557.96994834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25443875 eV
energy without entropy = -88.26604087 energy(sigma->0) = -88.25830612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1943692E-02 (-0.2778023E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0279370 magnetization
Broyden mixing:
rms(total) = 0.17993E-02 rms(broyden)= 0.17986E-02
rms(prec ) = 0.33228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7424
5.5527 2.6600 2.3856 1.5998 0.9777 0.9777 1.0449 1.0449 0.9135 1.0046
1.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2872.25211477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07627572
PAW double counting = 5045.37254709 -4983.72719942
entropy T*S EENTRO = 0.01160201
eigenvalues EBANDS = -557.78819226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25638244 eV
energy without entropy = -88.26798445 energy(sigma->0) = -88.26024978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7180803E-03 (-0.6500875E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0280617 magnetization
Broyden mixing:
rms(total) = 0.11850E-02 rms(broyden)= 0.11847E-02
rms(prec ) = 0.21730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8693
6.4858 2.9186 2.2421 2.2421 0.9765 0.9765 1.2816 1.2816 0.9227 0.9976
1.0532 1.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2872.33951269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07571704
PAW double counting = 5045.37407462 -4983.72902126
entropy T*S EENTRO = 0.01160199
eigenvalues EBANDS = -557.70065941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25710052 eV
energy without entropy = -88.26870251 energy(sigma->0) = -88.26096785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.7278640E-03 (-0.1027270E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0281068 magnetization
Broyden mixing:
rms(total) = 0.95825E-03 rms(broyden)= 0.95761E-03
rms(prec ) = 0.13768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
6.7867 3.2531 2.6270 2.0122 1.5368 0.9776 0.9776 1.0724 1.0724 0.9171
0.9171 0.9971 0.9971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2872.31298556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07162649
PAW double counting = 5045.63426959 -4983.98922636
entropy T*S EENTRO = 0.01160197
eigenvalues EBANDS = -557.72381370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25782839 eV
energy without entropy = -88.26943036 energy(sigma->0) = -88.26169571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9521157E-04 (-0.1025483E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0280277 magnetization
Broyden mixing:
rms(total) = 0.70883E-03 rms(broyden)= 0.70874E-03
rms(prec ) = 0.99758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8571
7.0759 3.4020 2.3394 2.3394 1.2255 1.2255 0.9725 0.9725 1.4356 1.0543
1.0543 0.9095 0.9966 0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2872.34762314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07362983
PAW double counting = 5046.53434198 -4984.88969989
entropy T*S EENTRO = 0.01160196
eigenvalues EBANDS = -557.69087352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25792360 eV
energy without entropy = -88.26952556 energy(sigma->0) = -88.26179092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.9586926E-04 (-0.2794369E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0279979 magnetization
Broyden mixing:
rms(total) = 0.62745E-03 rms(broyden)= 0.62683E-03
rms(prec ) = 0.85151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
7.4623 4.0727 2.6196 2.3571 1.7656 1.0908 1.0908 0.9746 0.9746 1.0490
1.0490 1.0612 1.0612 0.9973 0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2872.31964443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07219587
PAW double counting = 5045.98123818 -4984.33638259
entropy T*S EENTRO = 0.01160194
eigenvalues EBANDS = -557.71772761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25801947 eV
energy without entropy = -88.26962141 energy(sigma->0) = -88.26188678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4885264E-04 (-0.7119211E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0280055 magnetization
Broyden mixing:
rms(total) = 0.26749E-03 rms(broyden)= 0.26723E-03
rms(prec ) = 0.36066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9158
7.6376 4.2829 2.5306 2.5306 1.9050 1.6246 1.0826 1.0826 0.9769 0.9769
1.0526 1.0526 1.0356 1.0356 0.9506 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2872.31742741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07235349
PAW double counting = 5046.24142245 -4984.59647871
entropy T*S EENTRO = 0.01160195
eigenvalues EBANDS = -557.72023928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25806832 eV
energy without entropy = -88.26967027 energy(sigma->0) = -88.26193564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.2912366E-04 (-0.7538788E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0279976 magnetization
Broyden mixing:
rms(total) = 0.29571E-03 rms(broyden)= 0.29554E-03
rms(prec ) = 0.37634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9324
7.7604 4.7152 2.9110 2.4834 2.0127 1.9006 1.0658 1.0658 0.9774 0.9774
1.0493 1.0493 1.0981 0.9848 0.9848 0.9075 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2872.31644236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07240144
PAW double counting = 5046.04849651 -4984.40360482
entropy T*S EENTRO = 0.01160196
eigenvalues EBANDS = -557.72124935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25809744 eV
energy without entropy = -88.26969940 energy(sigma->0) = -88.26196476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7460835E-05 (-0.1597781E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0279976 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.41554799
-Hartree energ DENC = -2872.31662224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07244470
PAW double counting = 5045.92038681 -4984.27552320
entropy T*S EENTRO = 0.01160196
eigenvalues EBANDS = -557.72109212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25810490 eV
energy without entropy = -88.26970687 energy(sigma->0) = -88.26197222
--------------------------------------------------------------------------------------------------------
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 -79.5857 2 -79.4891 3 -79.6485 4 -80.1502 5 -93.1632
6 -93.1832 7 -93.5774 8 -93.3511 9 -39.7198 10 -39.6541
11 -39.6533 12 -39.5946 13 -39.6522 14 -39.6421 15 -38.7870
16 -39.2867 17 -39.6496 18 -44.3506
E-fermi : -5.1362 XC(G=0): -2.6748 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3279 2.00000
2 -23.9152 2.00000
3 -23.3835 2.00000
4 -23.0178 2.00000
5 -14.2049 2.00000
6 -13.5073 2.00000
7 -12.7455 2.00000
8 -11.6319 2.00000
9 -10.3523 2.00000
10 -9.8963 2.00000
11 -9.3100 2.00000
12 -9.1118 2.00000
13 -8.7819 2.00000
14 -8.6610 2.00000
15 -8.3399 2.00000
16 -8.0075 2.00000
17 -7.8234 2.00000
18 -7.3921 2.00000
19 -7.1058 2.00000
20 -7.0376 2.00000
21 -6.8105 2.00000
22 -6.2414 2.00000
23 -6.0983 2.00000
24 -5.8435 2.00001
25 -5.3027 1.99584
26 -1.4311 -0.00000
27 0.0194 -0.00000
28 0.3424 0.00000
29 0.4754 0.00000
30 0.5920 0.00000
31 0.8218 0.00000
32 1.2655 0.00000
33 1.4334 0.00000
34 1.5166 0.00000
35 1.5758 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.9156 2.00000
3 -23.3841 2.00000
4 -23.0183 2.00000
5 -14.2052 2.00000
6 -13.5077 2.00000
7 -12.7457 2.00000
8 -11.6325 2.00000
9 -10.3507 2.00000
10 -9.8973 2.00000
11 -9.3121 2.00000
12 -9.1126 2.00000
13 -8.7810 2.00000
14 -8.6612 2.00000
15 -8.3402 2.00000
16 -8.0083 2.00000
17 -7.8247 2.00000
18 -7.3932 2.00000
19 -7.1067 2.00000
20 -7.0388 2.00000
21 -6.8120 2.00000
22 -6.2421 2.00000
23 -6.0937 2.00000
24 -5.8502 2.00001
25 -5.3037 1.99797
26 -1.4261 -0.00000
27 0.1456 -0.00000
28 0.3452 0.00000
29 0.5385 0.00000
30 0.6083 0.00000
31 0.7487 0.00000
32 0.9902 0.00000
33 1.4170 0.00000
34 1.4663 0.00000
35 1.5517 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.9157 2.00000
3 -23.3840 2.00000
4 -23.0184 2.00000
5 -14.2034 2.00000
6 -13.5092 2.00000
7 -12.7482 2.00000
8 -11.6319 2.00000
9 -10.3460 2.00000
10 -9.8955 2.00000
11 -9.3098 2.00000
12 -9.1237 2.00000
13 -8.7796 2.00000
14 -8.6627 2.00000
15 -8.3430 2.00000
16 -8.0107 2.00000
17 -7.8228 2.00000
18 -7.3930 2.00000
19 -7.0993 2.00000
20 -7.0364 2.00000
21 -6.8068 2.00000
22 -6.2422 2.00000
23 -6.1001 2.00000
24 -5.8438 2.00001
25 -5.3063 2.00362
26 -1.4096 -0.00000
27 -0.0451 -0.00000
28 0.2701 0.00000
29 0.4908 0.00000
30 0.6159 0.00000
31 0.9552 0.00000
32 1.1889 0.00000
33 1.2921 0.00000
34 1.4466 0.00000
35 1.5993 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.9158 2.00000
3 -23.3840 2.00000
4 -23.0183 2.00000
5 -14.2053 2.00000
6 -13.5075 2.00000
7 -12.7457 2.00000
8 -11.6326 2.00000
9 -10.3521 2.00000
10 -9.8967 2.00000
11 -9.3108 2.00000
12 -9.1118 2.00000
13 -8.7821 2.00000
14 -8.6625 2.00000
15 -8.3398 2.00000
16 -8.0077 2.00000
17 -7.8249 2.00000
18 -7.3927 2.00000
19 -7.1063 2.00000
20 -7.0393 2.00000
21 -6.8098 2.00000
22 -6.2429 2.00000
23 -6.0993 2.00000
24 -5.8452 2.00001
25 -5.3028 1.99595
26 -1.4317 -0.00000
27 0.1055 -0.00000
28 0.3365 0.00000
29 0.4655 0.00000
30 0.6634 0.00000
31 0.8637 0.00000
32 1.0291 0.00000
33 1.3674 0.00000
34 1.4917 0.00000
35 1.6125 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.9157 2.00000
3 -23.3839 2.00000
4 -23.0183 2.00000
5 -14.2034 2.00000
6 -13.5092 2.00000
7 -12.7482 2.00000
8 -11.6320 2.00000
9 -10.3442 2.00000
10 -9.8959 2.00000
11 -9.3115 2.00000
12 -9.1240 2.00000
13 -8.7782 2.00000
14 -8.6625 2.00000
15 -8.3429 2.00000
16 -8.0109 2.00000
17 -7.8236 2.00000
18 -7.3931 2.00000
19 -7.0994 2.00000
20 -7.0366 2.00000
21 -6.8077 2.00000
22 -6.2422 2.00000
23 -6.0946 2.00000
24 -5.8499 2.00001
25 -5.3067 2.00452
26 -1.4068 -0.00000
27 0.0075 -0.00000
28 0.3749 0.00000
29 0.5336 0.00000
30 0.7103 0.00000
31 0.8296 0.00000
32 1.0728 0.00000
33 1.2807 0.00000
34 1.4148 0.00000
35 1.4707 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.9156 2.00000
3 -23.3840 2.00000
4 -23.0184 2.00000
5 -14.2034 2.00000
6 -13.5092 2.00000
7 -12.7481 2.00000
8 -11.6321 2.00000
9 -10.3455 2.00000
10 -9.8955 2.00000
11 -9.3102 2.00000
12 -9.1233 2.00000
13 -8.7790 2.00000
14 -8.6639 2.00000
15 -8.3424 2.00000
16 -8.0102 2.00000
17 -7.8237 2.00000
18 -7.3928 2.00000
19 -7.0990 2.00000
20 -7.0372 2.00000
21 -6.8055 2.00000
22 -6.2430 2.00000
23 -6.1003 2.00000
24 -5.8445 2.00001
25 -5.3057 2.00243
26 -1.4109 -0.00000
27 -0.0412 -0.00000
28 0.3466 0.00000
29 0.5884 0.00000
30 0.7239 0.00000
31 0.9111 0.00000
32 0.9360 0.00000
33 1.2256 0.00000
34 1.3715 0.00000
35 1.5867 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.9156 2.00000
3 -23.3840 2.00000
4 -23.0183 2.00000
5 -14.2052 2.00000
6 -13.5076 2.00000
7 -12.7456 2.00000
8 -11.6326 2.00000
9 -10.3503 2.00000
10 -9.8973 2.00000
11 -9.3125 2.00000
12 -9.1122 2.00000
13 -8.7805 2.00000
14 -8.6622 2.00000
15 -8.3397 2.00000
16 -8.0078 2.00000
17 -7.8257 2.00000
18 -7.3929 2.00000
19 -7.1063 2.00000
20 -7.0395 2.00000
21 -6.8107 2.00000
22 -6.2427 2.00000
23 -6.0940 2.00000
24 -5.8510 2.00001
25 -5.3032 1.99684
26 -1.4265 -0.00000
27 0.1736 -0.00000
28 0.3502 0.00000
29 0.5931 0.00000
30 0.6512 0.00000
31 0.8278 0.00000
32 1.0779 0.00000
33 1.2549 0.00000
34 1.4437 0.00000
35 1.5178 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3279 2.00000
2 -23.9153 2.00000
3 -23.3836 2.00000
4 -23.0180 2.00000
5 -14.2032 2.00000
6 -13.5090 2.00000
7 -12.7478 2.00000
8 -11.6317 2.00000
9 -10.3436 2.00000
10 -9.8956 2.00000
11 -9.3116 2.00000
12 -9.1234 2.00000
13 -8.7773 2.00000
14 -8.6632 2.00000
15 -8.3419 2.00000
16 -8.0100 2.00000
17 -7.8241 2.00000
18 -7.3923 2.00000
19 -7.0988 2.00000
20 -7.0366 2.00000
21 -6.8058 2.00000
22 -6.2423 2.00000
23 -6.0943 2.00000
24 -5.8499 2.00001
25 -5.3059 2.00279
26 -1.4076 -0.00000
27 0.0044 -0.00000
28 0.4213 0.00000
29 0.5558 0.00000
30 0.7491 0.00000
31 0.9742 0.00000
32 1.1535 0.00000
33 1.2483 0.00000
34 1.3003 0.00000
35 1.5136 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
13.663 -16.740 -0.043 -0.022 0.004 0.054 0.028 -0.005
-16.740 20.540 0.055 0.028 -0.005 -0.069 -0.035 0.006
-0.043 0.055 -10.228 0.011 -0.037 12.631 -0.015 0.049
-0.022 0.028 0.011 -10.231 0.062 -0.015 12.635 -0.082
0.004 -0.005 -0.037 0.062 -10.325 0.049 -0.082 12.761
0.054 -0.069 12.631 -0.015 0.049 -15.517 0.020 -0.066
0.028 -0.035 -0.015 12.635 -0.082 0.020 -15.523 0.111
-0.005 0.006 0.049 -0.082 12.761 -0.066 0.111 -15.691
total augmentation occupancy for first ion, spin component: 1
3.006 0.571 0.151 0.074 -0.014 0.061 0.030 -0.006
0.571 0.140 0.141 0.071 -0.012 0.028 0.014 -0.002
0.151 0.141 2.264 -0.022 0.069 0.278 -0.016 0.050
0.074 0.071 -0.022 2.289 -0.120 -0.015 0.286 -0.084
-0.014 -0.012 0.069 -0.120 2.455 0.050 -0.084 0.411
0.061 0.028 0.278 -0.015 0.050 0.039 -0.005 0.014
0.030 0.014 -0.016 0.286 -0.084 -0.005 0.042 -0.024
-0.006 -0.002 0.050 -0.084 0.411 0.014 -0.024 0.077
------------------------ 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 -85.47135 1181.91686 -196.03205 -95.48481 -77.74484 -631.72613
Hartree 689.12089 1561.53391 621.66438 -60.43426 -39.87700 -447.12105
E(xc) -202.55291 -201.35349 -202.72901 -0.20175 -0.18367 -0.49510
Local -1191.92331 -3281.53491 -1020.07856 153.96806 111.52459 1064.18097
n-local 12.45688 13.23704 15.79718 -0.42009 -0.55497 1.05736
augment 8.20063 5.72492 8.18521 0.42127 0.39729 0.50402
Kinetic 755.35255 697.46177 760.55797 7.01820 7.59267 11.75844
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2835701 -15.4808539 -5.1018308 4.8666240 1.1540783 -1.8414860
in kB -11.6695709 -24.8030731 -8.1740376 7.7971946 1.8490382 -2.9503872
external PRESSURE = -14.8822272 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.181E+03 0.626E+02 0.339E+02 -.199E+03 -.715E+02 -.150E+01 0.176E+02 0.899E+01 -.300E-03 0.524E-03 0.360E-03
-.747E+02 -.464E+02 0.137E+03 0.759E+02 0.474E+02 -.151E+03 -.217E+01 -.121E+00 0.148E+02 0.366E-03 0.197E-03 -.101E-02
0.386E+02 0.461E+02 -.148E+03 -.289E+02 -.485E+02 0.162E+03 -.985E+01 0.357E+01 -.139E+02 -.418E-03 -.668E-04 -.589E-03
0.607E+02 -.119E+03 -.798E+00 -.525E+02 0.101E+03 -.126E+02 -.828E+01 0.160E+02 0.142E+02 -.536E-04 0.213E-03 0.231E-03
0.118E+03 0.133E+03 -.129E+02 -.120E+03 -.135E+03 0.124E+02 0.228E+01 0.219E+01 0.551E+00 -.671E-03 -.580E-03 -.525E-04
-.164E+03 0.594E+02 0.309E+02 0.167E+03 -.616E+02 -.297E+02 -.351E+01 0.288E+01 -.128E+01 0.319E-03 0.148E-02 -.754E-03
0.907E+02 -.540E+02 -.129E+03 -.940E+02 0.533E+02 0.135E+03 0.330E+01 0.113E+00 -.587E+01 -.263E-03 0.618E-03 0.172E-03
-.480E+01 -.118E+03 0.512E+02 0.150E+02 0.126E+03 -.532E+02 -.989E+01 -.685E+01 0.162E+01 0.409E-03 -.102E-02 -.368E-03
0.103E+02 0.404E+02 -.285E+02 -.104E+02 -.428E+02 0.303E+02 0.358E-01 0.250E+01 -.189E+01 -.615E-04 -.804E-04 -.200E-04
0.445E+02 0.140E+02 0.268E+02 -.468E+02 -.140E+02 -.287E+02 0.242E+01 -.595E-01 0.196E+01 -.494E-04 -.517E-04 0.197E-04
-.315E+02 0.261E+02 0.344E+02 0.328E+02 -.275E+02 -.366E+02 -.137E+01 0.167E+01 0.228E+01 0.706E-04 0.250E-04 -.809E-04
-.428E+02 0.422E+01 -.295E+02 0.446E+02 -.386E+01 0.318E+02 -.189E+01 -.258E+00 -.243E+01 0.736E-04 0.590E-04 -.199E-04
0.484E+02 -.228E+01 -.160E+02 -.507E+02 0.226E+01 0.161E+02 0.290E+01 0.457E+00 -.256E+00 -.526E-04 0.267E-04 0.289E-04
-.855E+01 -.131E+02 -.475E+02 0.957E+01 0.137E+02 0.496E+02 -.130E+01 -.373E+00 -.267E+01 -.324E-05 0.774E-04 0.507E-04
0.155E+02 -.275E+02 0.235E+02 -.151E+02 0.265E+02 -.235E+02 0.894E+00 -.973E+00 0.369E+00 0.300E-04 0.555E-04 -.228E-04
-.176E+02 -.259E+02 0.364E+02 0.192E+02 0.270E+02 -.392E+02 -.116E+01 -.132E+01 0.264E+01 0.457E-04 -.497E-04 -.234E-04
-.327E+02 -.267E+02 -.235E+02 0.338E+02 0.275E+02 0.256E+02 -.148E+01 -.838E+00 -.248E+01 0.326E-04 -.136E-04 -.367E-04
0.135E+02 -.989E+02 0.142E+02 -.138E+02 0.107E+03 -.161E+02 0.890E-01 -.800E+01 0.210E+01 0.714E-05 0.808E-04 0.105E-04
-----------------------------------------------------------------------------------------------
0.305E+02 -.283E+02 -.188E+02 0.480E-13 0.426E-13 -.426E-13 -.305E+02 0.283E+02 0.188E+02 -.517E-03 0.149E-02 -.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69472 2.29087 4.81694 0.052523 -0.027826 0.006688
5.53452 4.68267 3.82874 -0.914603 0.879955 0.414779
3.32040 3.70533 6.64880 -0.206105 1.118094 -0.265423
3.21074 6.40795 5.83128 -0.108590 -1.914898 0.801085
3.31265 2.34795 5.70412 0.084204 0.295888 0.036513
6.01838 3.16907 4.37404 -0.499768 0.651030 -0.113090
2.77703 5.26729 6.99923 -0.037472 -0.653885 0.264442
5.09794 6.35589 4.01075 0.263618 0.749005 -0.392411
3.28748 1.15332 6.60232 -0.024371 0.125680 -0.072140
2.14504 2.37623 4.76714 0.080485 -0.025732 0.106385
6.67836 2.39014 3.27495 -0.125063 0.320927 0.081701
6.93881 3.30516 5.55239 -0.122039 0.098108 -0.159700
1.26437 5.07630 7.11879 0.582379 0.438408 -0.145800
3.43801 5.50580 8.35255 -0.279921 0.230354 -0.617499
3.68834 7.61500 3.77309 1.329912 -1.977564 0.395542
5.67731 6.93497 2.78143 0.441808 -0.193177 -0.219803
5.82994 6.78738 5.26088 -0.288556 -0.024242 -0.342273
3.18681 7.35386 5.61313 -0.228442 -0.090125 0.221005
-----------------------------------------------------------------------------------
total drift: -0.002227 0.001819 -0.012297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.2581049043 eV
energy without entropy= -88.2697068656 energy(sigma->0) = -88.26197222
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.971 0.005 4.212
2 1.234 2.920 0.004 4.158
3 1.235 2.951 0.004 4.191
4 1.233 2.960 0.007 4.200
5 0.670 0.946 0.300 1.916
6 0.668 0.926 0.285 1.879
7 0.661 0.889 0.261 1.811
8 0.676 0.840 0.161 1.676
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.147 0.001 0.000 0.147
14 0.147 0.001 0.000 0.147
15 0.123 0.000 0.000 0.123
16 0.153 0.001 0.000 0.154
17 0.147 0.001 0.000 0.148
18 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 9.08 15.41 1.03 25.52
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.410
User time (sec): 160.471
System time (sec): 0.940
Elapsed time (sec): 161.552
Maximum memory used (kb): 889224.
Average memory used (kb): N/A
Minor page faults: 173265
Major page faults: 0
Voluntary context switches: 2337