./iterations/neb0_image04_iter268_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 09:00:40
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 0.467 0.262 0.492- 5 1.63 6 1.63
2 0.561 0.505 0.429- 6 1.63 8 1.64
3 0.282 0.349 0.671- 7 1.64 5 1.64
4 0.228 0.578 0.552- 18 0.97 7 1.65
5 0.326 0.230 0.567- 10 1.49 9 1.49 1 1.63 3 1.64
6 0.599 0.348 0.448- 11 1.48 12 1.49 2 1.63 1 1.63
7 0.238 0.504 0.699- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.585 0.666 0.402- 16 1.49 15 1.49 17 1.49 2 1.64
9 0.344 0.107 0.649- 5 1.49
10 0.220 0.214 0.465- 5 1.49
11 0.649 0.293 0.320- 6 1.48
12 0.701 0.336 0.556- 6 1.49
13 0.106 0.505 0.771- 7 1.50
14 0.343 0.566 0.785- 7 1.49
15 0.462 0.741 0.442- 8 1.49
16 0.612 0.687 0.257- 8 1.49
17 0.701 0.715 0.481- 8 1.49
18 0.185 0.665 0.547- 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)
0.467461300 0.262263300 0.491577510
0.560833130 0.505289340 0.429489240
0.281643950 0.349091890 0.670867820
0.227526190 0.578215570 0.551919260
0.326447050 0.230062740 0.567287360
0.599417840 0.348125770 0.448273540
0.237855000 0.504261630 0.699217650
0.584679200 0.665513970 0.401816420
0.343882920 0.106743020 0.648595740
0.220237520 0.214173020 0.464585490
0.648782730 0.293170130 0.319541110
0.701347040 0.336248490 0.555677040
0.106386630 0.504723530 0.770717350
0.342771270 0.566213510 0.784874850
0.462055260 0.740869580 0.441561500
0.612100240 0.687186890 0.257150400
0.701241160 0.714897460 0.481006000
0.185417510 0.665467930 0.546900010
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)
0.46746130 0.26226330 0.49157751
0.56083313 0.50528934 0.42948924
0.28164395 0.34909189 0.67086782
0.22752619 0.57821557 0.55191926
0.32644705 0.23006274 0.56728736
0.59941784 0.34812577 0.44827354
0.23785500 0.50426163 0.69921765
0.58467920 0.66551397 0.40181642
0.34388292 0.10674302 0.64859574
0.22023752 0.21417302 0.46458549
0.64878273 0.29317013 0.31954111
0.70134704 0.33624849 0.55567704
0.10638663 0.50472353 0.77071735
0.34277127 0.56621351 0.78487485
0.46205526 0.74086958 0.44156150
0.61210024 0.68718689 0.25715040
0.70124116 0.71489746 0.48100600
0.18541751 0.66546793 0.54690001
position of ions in cartesian coordinates (Angst):
4.67461300 2.62263300 4.91577510
5.60833130 5.05289340 4.29489240
2.81643950 3.49091890 6.70867820
2.27526190 5.78215570 5.51919260
3.26447050 2.30062740 5.67287360
5.99417840 3.48125770 4.48273540
2.37855000 5.04261630 6.99217650
5.84679200 6.65513970 4.01816420
3.43882920 1.06743020 6.48595740
2.20237520 2.14173020 4.64585490
6.48782730 2.93170130 3.19541110
7.01347040 3.36248490 5.55677040
1.06386630 5.04723530 7.70717350
3.42771270 5.66213510 7.84874850
4.62055260 7.40869580 4.41561500
6.12100240 6.87186890 2.57150400
7.01241160 7.14897460 4.81006000
1.85417510 6.65467930 5.46900010
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4072 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3669333E+03 (-0.1430639E+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 = 869.16616825
-Hartree energ DENC = -2662.10637633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82718395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01099148
eigenvalues EBANDS = -272.68948114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.93330420 eV
energy without entropy = 366.92231272 energy(sigma->0) = 366.92964037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3663405E+03 (-0.3552058E+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 = 869.16616825
-Hartree energ DENC = -2662.10637633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82718395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00328095
eigenvalues EBANDS = -639.02226114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.59281366 eV
energy without entropy = 0.58953271 energy(sigma->0) = 0.59172001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9663733E+02 (-0.9634277E+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 = 869.16616825
-Hartree energ DENC = -2662.10637633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82718395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02635644
eigenvalues EBANDS = -735.68266279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04451250 eV
energy without entropy = -96.07086894 energy(sigma->0) = -96.05329798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4326850E+01 (-0.4317374E+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 = 869.16616825
-Hartree energ DENC = -2662.10637633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82718395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02814878
eigenvalues EBANDS = -740.01130539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37136275 eV
energy without entropy = -100.39951153 energy(sigma->0) = -100.38074568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8489206E-01 (-0.8486440E-01)
number of electron 50.0000154 magnetization
augmentation part 2.6880411 magnetization
Broyden mixing:
rms(total) = 0.22423E+01 rms(broyden)= 0.22412E+01
rms(prec ) = 0.27555E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2662.10637633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82718395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02814975
eigenvalues EBANDS = -740.09619841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.45625481 eV
energy without entropy = -100.48440456 energy(sigma->0) = -100.46563806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8753117E+01 (-0.3134095E+01)
number of electron 50.0000128 magnetization
augmentation part 2.1252957 magnetization
Broyden mixing:
rms(total) = 0.11758E+01 rms(broyden)= 0.11754E+01
rms(prec ) = 0.13136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1725
1.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2766.60953924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62020485
PAW double counting = 3127.10294334 -3065.54647481
entropy T*S EENTRO = 0.02621208
eigenvalues EBANDS = -632.09780308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70313742 eV
energy without entropy = -91.72934951 energy(sigma->0) = -91.71187478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8625511E+00 (-0.1825259E+00)
number of electron 50.0000122 magnetization
augmentation part 2.0392813 magnetization
Broyden mixing:
rms(total) = 0.48576E+00 rms(broyden)= 0.48566E+00
rms(prec ) = 0.59741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
1.1238 1.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2793.58628972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75063737
PAW double counting = 4778.81308792 -4717.38553687
entropy T*S EENTRO = 0.02640206
eigenvalues EBANDS = -606.26020656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84058636 eV
energy without entropy = -90.86698842 energy(sigma->0) = -90.84938705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4097741E+00 (-0.5458320E-01)
number of electron 50.0000125 magnetization
augmentation part 2.0586106 magnetization
Broyden mixing:
rms(total) = 0.18096E+00 rms(broyden)= 0.18091E+00
rms(prec ) = 0.24933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4091
2.0975 1.0649 1.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2809.30061360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01918092
PAW double counting = 5500.65214244 -5439.23609651
entropy T*S EENTRO = 0.02572085
eigenvalues EBANDS = -591.39246580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43081227 eV
energy without entropy = -90.45653312 energy(sigma->0) = -90.43938588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9078442E-01 (-0.1533232E-01)
number of electron 50.0000124 magnetization
augmentation part 2.0680977 magnetization
Broyden mixing:
rms(total) = 0.60114E-01 rms(broyden)= 0.60015E-01
rms(prec ) = 0.11295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
2.2602 1.1191 1.1191 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2823.36130687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92693715
PAW double counting = 5813.07733561 -5751.70955913
entropy T*S EENTRO = 0.02634804
eigenvalues EBANDS = -578.10110209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34002785 eV
energy without entropy = -90.36637589 energy(sigma->0) = -90.34881053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1626356E-01 (-0.4014695E-02)
number of electron 50.0000124 magnetization
augmentation part 2.0603459 magnetization
Broyden mixing:
rms(total) = 0.35763E-01 rms(broyden)= 0.35752E-01
rms(prec ) = 0.72531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
2.2048 1.6425 1.0379 1.0379 0.7638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2830.07326499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25809844
PAW double counting = 5870.69881263 -5809.35405673
entropy T*S EENTRO = 0.02483350
eigenvalues EBANDS = -571.67950658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32376429 eV
energy without entropy = -90.34859779 energy(sigma->0) = -90.33204212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1633463E-02 (-0.1460955E-02)
number of electron 50.0000124 magnetization
augmentation part 2.0542306 magnetization
Broyden mixing:
rms(total) = 0.25033E-01 rms(broyden)= 0.25002E-01
rms(prec ) = 0.51161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
2.3431 2.3431 1.0519 1.0519 0.8051 0.8051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2834.78163366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39302177
PAW double counting = 5843.89650159 -5782.53592526
entropy T*S EENTRO = 0.02443944
eigenvalues EBANDS = -567.12312107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32539775 eV
energy without entropy = -90.34983719 energy(sigma->0) = -90.33354423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2654984E-02 (-0.3077392E-03)
number of electron 50.0000124 magnetization
augmentation part 2.0564469 magnetization
Broyden mixing:
rms(total) = 0.13837E-01 rms(broyden)= 0.13795E-01
rms(prec ) = 0.31382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
2.5278 2.5278 1.1829 1.1829 0.9913 0.7427 0.7427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2837.54910420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44832050
PAW double counting = 5810.96822632 -5749.58386009
entropy T*S EENTRO = 0.02494438
eigenvalues EBANDS = -564.43789909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32805274 eV
energy without entropy = -90.35299711 energy(sigma->0) = -90.33636753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3361496E-02 (-0.3139754E-03)
number of electron 50.0000124 magnetization
augmentation part 2.0588737 magnetization
Broyden mixing:
rms(total) = 0.11707E-01 rms(broyden)= 0.11693E-01
rms(prec ) = 0.21634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
2.8720 2.4368 1.3960 1.1257 1.1257 0.9509 0.7284 0.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2839.13110348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46715245
PAW double counting = 5795.44475678 -5734.04545515
entropy T*S EENTRO = 0.02453642
eigenvalues EBANDS = -562.89262070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33141423 eV
energy without entropy = -90.35595066 energy(sigma->0) = -90.33959304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.3110634E-02 (-0.1704194E-03)
number of electron 50.0000124 magnetization
augmentation part 2.0571323 magnetization
Broyden mixing:
rms(total) = 0.50448E-02 rms(broyden)= 0.50344E-02
rms(prec ) = 0.11777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6064
4.2432 2.4927 2.0952 1.1321 1.1321 1.0033 0.9310 0.7141 0.7141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2840.77321800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50772697
PAW double counting = 5800.15161723 -5738.75545420
entropy T*S EENTRO = 0.02467356
eigenvalues EBANDS = -561.29118988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33452487 eV
energy without entropy = -90.35919843 energy(sigma->0) = -90.34274939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2906788E-02 (-0.8721114E-04)
number of electron 50.0000124 magnetization
augmentation part 2.0560613 magnetization
Broyden mixing:
rms(total) = 0.50890E-02 rms(broyden)= 0.50857E-02
rms(prec ) = 0.83275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
4.5615 2.5728 2.3158 1.1431 1.1431 1.0246 1.0246 0.9440 0.7200 0.7200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2841.60944317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51017485
PAW double counting = 5798.13873148 -5736.74097918
entropy T*S EENTRO = 0.02457272
eigenvalues EBANDS = -560.46180780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33743166 eV
energy without entropy = -90.36200438 energy(sigma->0) = -90.34562256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1876562E-02 (-0.4377512E-04)
number of electron 50.0000124 magnetization
augmentation part 2.0570817 magnetization
Broyden mixing:
rms(total) = 0.27386E-02 rms(broyden)= 0.27335E-02
rms(prec ) = 0.50508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7408
5.7958 2.8002 2.3191 1.7679 1.1001 1.1001 0.9661 0.9661 0.8986 0.7173
0.7173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2841.74076170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50417645
PAW double counting = 5797.10755553 -5735.70850174
entropy T*S EENTRO = 0.02468034
eigenvalues EBANDS = -560.32777653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33930822 eV
energy without entropy = -90.36398856 energy(sigma->0) = -90.34753500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1477549E-02 (-0.3385798E-04)
number of electron 50.0000124 magnetization
augmentation part 2.0575357 magnetization
Broyden mixing:
rms(total) = 0.37429E-02 rms(broyden)= 0.37410E-02
rms(prec ) = 0.49617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6984
5.8891 2.9734 2.2449 2.0398 1.1226 1.1226 0.9635 0.8774 0.7142 0.7142
0.8593 0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2841.68798670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49295932
PAW double counting = 5794.20272618 -5732.80306350
entropy T*S EENTRO = 0.02460935
eigenvalues EBANDS = -560.37134985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34078577 eV
energy without entropy = -90.36539512 energy(sigma->0) = -90.34898888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4508477E-03 (-0.6904358E-05)
number of electron 50.0000124 magnetization
augmentation part 2.0574625 magnetization
Broyden mixing:
rms(total) = 0.18686E-02 rms(broyden)= 0.18683E-02
rms(prec ) = 0.25572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
6.3431 3.1685 2.3815 1.7494 1.7494 1.0774 1.0774 1.1241 1.1241 0.7173
0.7173 0.8807 0.8323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2841.70429557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49249052
PAW double counting = 5795.75909330 -5734.35936981
entropy T*S EENTRO = 0.02460550
eigenvalues EBANDS = -560.35507999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34123661 eV
energy without entropy = -90.36584212 energy(sigma->0) = -90.34943845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.3571136E-03 (-0.2026947E-04)
number of electron 50.0000124 magnetization
augmentation part 2.0568023 magnetization
Broyden mixing:
rms(total) = 0.18475E-02 rms(broyden)= 0.18450E-02
rms(prec ) = 0.23755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7896
6.8247 3.5400 2.5464 2.2414 1.4998 1.0142 1.0142 1.0885 1.0885 0.7170
0.7170 0.9548 0.9548 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2841.76085244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49609873
PAW double counting = 5798.25931935 -5736.86030466
entropy T*S EENTRO = 0.02459560
eigenvalues EBANDS = -560.30176974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34159373 eV
energy without entropy = -90.36618933 energy(sigma->0) = -90.34979226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1012328E-03 (-0.2035871E-05)
number of electron 50.0000124 magnetization
augmentation part 2.0569090 magnetization
Broyden mixing:
rms(total) = 0.11308E-02 rms(broyden)= 0.11308E-02
rms(prec ) = 0.14133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8128
7.2502 3.9000 2.4406 2.4406 1.5689 1.0958 1.0958 1.1436 1.1436 1.0057
1.0057 0.7172 0.7172 0.8333 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2841.74055424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49499000
PAW double counting = 5797.73714430 -5736.33788834
entropy T*S EENTRO = 0.02459619
eigenvalues EBANDS = -560.32130232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34169496 eV
energy without entropy = -90.36629115 energy(sigma->0) = -90.34989369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.5970791E-04 (-0.1885888E-05)
number of electron 50.0000124 magnetization
augmentation part 2.0568907 magnetization
Broyden mixing:
rms(total) = 0.43810E-03 rms(broyden)= 0.43737E-03
rms(prec ) = 0.60384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8606
7.5236 4.4002 2.6553 2.4339 1.9341 1.1010 1.1010 1.3022 1.1082 1.1082
0.9973 0.9973 0.7167 0.7167 0.8366 0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2841.74111138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49504522
PAW double counting = 5797.19802360 -5735.79895054
entropy T*S EENTRO = 0.02459248
eigenvalues EBANDS = -560.32067350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34175467 eV
energy without entropy = -90.36634715 energy(sigma->0) = -90.34995216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.4149303E-04 (-0.8991473E-06)
number of electron 50.0000124 magnetization
augmentation part 2.0569549 magnetization
Broyden mixing:
rms(total) = 0.20191E-03 rms(broyden)= 0.20121E-03
rms(prec ) = 0.27508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8453
7.7011 4.6040 2.7417 2.5442 1.9551 1.4723 1.0853 1.0853 1.0766 1.0766
1.0462 1.0462 0.7169 0.7169 0.9189 0.7912 0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2841.73146275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49466061
PAW double counting = 5796.63116367 -5735.23200417
entropy T*S EENTRO = 0.02460098
eigenvalues EBANDS = -560.33007395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34179616 eV
energy without entropy = -90.36639714 energy(sigma->0) = -90.34999649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7188352E-05 (-0.2740132E-06)
number of electron 50.0000124 magnetization
augmentation part 2.0569549 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.16616825
-Hartree energ DENC = -2841.72666967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49444046
PAW double counting = 5796.45886638 -5735.05964919
entropy T*S EENTRO = 0.02459868
eigenvalues EBANDS = -560.33470945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34180335 eV
energy without entropy = -90.36640203 energy(sigma->0) = -90.35000291
--------------------------------------------------------------------------------------------------------
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 -79.6714 2 -79.6214 3 -79.5772 4 -79.6019 5 -93.0507
6 -93.0406 7 -92.9297 8 -92.6858 9 -39.5955 10 -39.5718
11 -39.5826 12 -39.5667 13 -39.4621 14 -39.4479 15 -39.6111
16 -39.6259 17 -39.6316 18 -43.9945
E-fermi : -5.6783 XC(G=0): -2.6749 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1986 2.00000
2 -23.9791 2.00000
3 -23.5964 2.00000
4 -23.3002 2.00000
5 -14.1501 2.00000
6 -13.4307 2.00000
7 -12.5181 2.00000
8 -11.5099 2.00000
9 -10.4361 2.00000
10 -9.8499 2.00000
11 -9.4256 2.00000
12 -9.2873 2.00000
13 -8.7921 2.00000
14 -8.5680 2.00000
15 -8.4871 2.00000
16 -8.0468 2.00000
17 -7.8548 2.00000
18 -7.3870 2.00000
19 -7.2138 2.00000
20 -7.0956 2.00000
21 -6.7255 2.00000
22 -6.4049 2.00000
23 -6.1971 2.00150
24 -5.8726 2.04382
25 -5.8280 1.95154
26 -0.1038 0.00000
27 0.1455 0.00000
28 0.4811 0.00000
29 0.6572 0.00000
30 0.9840 0.00000
31 1.1936 0.00000
32 1.3854 0.00000
33 1.5044 0.00000
34 1.6130 0.00000
35 1.7132 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.9795 2.00000
3 -23.5970 2.00000
4 -23.3006 2.00000
5 -14.1503 2.00000
6 -13.4312 2.00000
7 -12.5183 2.00000
8 -11.5109 2.00000
9 -10.4346 2.00000
10 -9.8509 2.00000
11 -9.4251 2.00000
12 -9.2910 2.00000
13 -8.7922 2.00000
14 -8.5652 2.00000
15 -8.4882 2.00000
16 -8.0483 2.00000
17 -7.8557 2.00000
18 -7.3869 2.00000
19 -7.2137 2.00000
20 -7.0968 2.00000
21 -6.7280 2.00000
22 -6.4069 2.00000
23 -6.1976 2.00149
24 -5.8698 2.04036
25 -5.8337 1.96804
26 0.0959 0.00000
27 0.2000 0.00000
28 0.4471 0.00000
29 0.5820 0.00000
30 0.9487 0.00000
31 1.0277 0.00000
32 1.3881 0.00000
33 1.4445 0.00000
34 1.5934 0.00000
35 1.6254 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1992 2.00000
2 -23.9794 2.00000
3 -23.5968 2.00000
4 -23.3009 2.00000
5 -14.1499 2.00000
6 -13.4312 2.00000
7 -12.5197 2.00000
8 -11.5104 2.00000
9 -10.4315 2.00000
10 -9.8523 2.00000
11 -9.4319 2.00000
12 -9.2875 2.00000
13 -8.7909 2.00000
14 -8.5625 2.00000
15 -8.4887 2.00000
16 -8.0488 2.00000
17 -7.8590 2.00000
18 -7.3857 2.00000
19 -7.2173 2.00000
20 -7.0944 2.00000
21 -6.7262 2.00000
22 -6.4048 2.00000
23 -6.2000 2.00141
24 -5.8728 2.04411
25 -5.8257 1.94424
26 -0.0343 0.00000
27 0.2325 0.00000
28 0.5124 0.00000
29 0.6920 0.00000
30 0.8262 0.00000
31 1.0275 0.00000
32 1.1874 0.00000
33 1.5366 0.00000
34 1.6634 0.00000
35 1.7619 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1992 2.00000
2 -23.9795 2.00000
3 -23.5968 2.00000
4 -23.3007 2.00000
5 -14.1503 2.00000
6 -13.4310 2.00000
7 -12.5184 2.00000
8 -11.5105 2.00000
9 -10.4362 2.00000
10 -9.8504 2.00000
11 -9.4259 2.00000
12 -9.2879 2.00000
13 -8.7924 2.00000
14 -8.5683 2.00000
15 -8.4878 2.00000
16 -8.0478 2.00000
17 -7.8554 2.00000
18 -7.3876 2.00000
19 -7.2140 2.00000
20 -7.0967 2.00000
21 -6.7260 2.00000
22 -6.4054 2.00000
23 -6.1983 2.00147
24 -5.8724 2.04363
25 -5.8297 1.95653
26 -0.0559 0.00000
27 0.1720 0.00000
28 0.5777 0.00000
29 0.6837 0.00000
30 0.7299 0.00000
31 1.2062 0.00000
32 1.3603 0.00000
33 1.4647 0.00000
34 1.6336 0.00000
35 1.6816 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1991 2.00000
2 -23.9794 2.00000
3 -23.5969 2.00000
4 -23.3008 2.00000
5 -14.1499 2.00000
6 -13.4313 2.00000
7 -12.5193 2.00000
8 -11.5109 2.00000
9 -10.4296 2.00000
10 -9.8528 2.00000
11 -9.4311 2.00000
12 -9.2907 2.00000
13 -8.7906 2.00000
14 -8.5593 2.00000
15 -8.4891 2.00000
16 -8.0500 2.00000
17 -7.8594 2.00000
18 -7.3847 2.00000
19 -7.2167 2.00000
20 -7.0948 2.00000
21 -6.7277 2.00000
22 -6.4062 2.00000
23 -6.1998 2.00141
24 -5.8693 2.03965
25 -5.8305 1.95872
26 0.1566 0.00000
27 0.2793 0.00000
28 0.5205 0.00000
29 0.5987 0.00000
30 0.8436 0.00000
31 0.9976 0.00000
32 1.2371 0.00000
33 1.3572 0.00000
34 1.4694 0.00000
35 1.6731 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.9794 2.00000
3 -23.5969 2.00000
4 -23.3007 2.00000
5 -14.1499 2.00000
6 -13.4311 2.00000
7 -12.5197 2.00000
8 -11.5104 2.00000
9 -10.4312 2.00000
10 -9.8526 2.00000
11 -9.4317 2.00000
12 -9.2876 2.00000
13 -8.7907 2.00000
14 -8.5623 2.00000
15 -8.4887 2.00000
16 -8.0491 2.00000
17 -7.8590 2.00000
18 -7.3855 2.00000
19 -7.2168 2.00000
20 -7.0947 2.00000
21 -6.7261 2.00000
22 -6.4046 2.00000
23 -6.2007 2.00138
24 -5.8718 2.04286
25 -5.8265 1.94678
26 -0.0166 0.00000
27 0.2956 0.00000
28 0.5201 0.00000
29 0.6951 0.00000
30 0.8616 0.00000
31 0.9535 0.00000
32 1.3067 0.00000
33 1.4158 0.00000
34 1.5575 0.00000
35 1.6308 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.9796 2.00000
3 -23.5970 2.00000
4 -23.3006 2.00000
5 -14.1503 2.00000
6 -13.4311 2.00000
7 -12.5183 2.00000
8 -11.5109 2.00000
9 -10.4343 2.00000
10 -9.8511 2.00000
11 -9.4252 2.00000
12 -9.2912 2.00000
13 -8.7920 2.00000
14 -8.5652 2.00000
15 -8.4882 2.00000
16 -8.0488 2.00000
17 -7.8555 2.00000
18 -7.3867 2.00000
19 -7.2130 2.00000
20 -7.0969 2.00000
21 -6.7277 2.00000
22 -6.4068 2.00000
23 -6.1981 2.00147
24 -5.8686 2.03872
25 -5.8350 1.97145
26 0.0901 0.00000
27 0.2300 0.00000
28 0.5670 0.00000
29 0.6734 0.00000
30 0.9009 0.00000
31 0.9944 0.00000
32 1.2365 0.00000
33 1.3355 0.00000
34 1.5637 0.00000
35 1.6494 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1987 2.00000
2 -23.9790 2.00000
3 -23.5966 2.00000
4 -23.3003 2.00000
5 -14.1498 2.00000
6 -13.4310 2.00000
7 -12.5192 2.00000
8 -11.5105 2.00000
9 -10.4291 2.00000
10 -9.8529 2.00000
11 -9.4307 2.00000
12 -9.2905 2.00000
13 -8.7899 2.00000
14 -8.5588 2.00000
15 -8.4889 2.00000
16 -8.0500 2.00000
17 -7.8589 2.00000
18 -7.3839 2.00000
19 -7.2155 2.00000
20 -7.0944 2.00000
21 -6.7270 2.00000
22 -6.4055 2.00000
23 -6.2000 2.00141
24 -5.8676 2.03729
25 -5.8311 1.96071
26 0.1407 0.00000
27 0.3290 0.00000
28 0.5870 0.00000
29 0.6098 0.00000
30 0.9143 0.00000
31 1.0562 0.00000
32 1.1099 0.00000
33 1.3251 0.00000
34 1.5187 0.00000
35 1.6272 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
13.680 -16.762 -0.026 -0.016 0.004 0.033 0.020 -0.005
-16.762 20.567 0.033 0.021 -0.006 -0.042 -0.026 0.007
-0.026 0.033 -10.245 0.020 -0.055 12.654 -0.027 0.073
-0.016 0.021 0.020 -10.238 0.058 -0.027 12.644 -0.077
0.004 -0.006 -0.055 0.058 -10.343 0.073 -0.077 12.785
0.033 -0.042 12.654 -0.027 0.073 -15.549 0.037 -0.098
0.020 -0.026 -0.027 12.644 -0.077 0.037 -15.535 0.104
-0.005 0.007 0.073 -0.077 12.785 -0.098 0.104 -15.724
total augmentation occupancy for first ion, spin component: 1
3.035 0.587 0.093 0.056 -0.015 0.037 0.023 -0.006
0.587 0.141 0.085 0.052 -0.014 0.016 0.010 -0.003
0.093 0.085 2.285 -0.045 0.113 0.287 -0.028 0.075
0.056 0.052 -0.045 2.288 -0.115 -0.028 0.280 -0.079
-0.015 -0.014 0.113 -0.115 2.489 0.075 -0.079 0.421
0.037 0.016 0.287 -0.028 0.075 0.041 -0.008 0.021
0.023 0.010 -0.028 0.280 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.079 0.421 0.021 -0.022 0.080
------------------------ 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 327.21344 959.76175 -417.81102 -61.05658 -145.20460 -519.16583
Hartree 1066.48120 1356.20506 419.05103 -31.74856 -96.69427 -374.29552
E(xc) -204.46638 -203.43750 -204.60123 -0.13836 -0.11608 -0.30335
Local -1983.33894 -2856.55634 -596.28043 82.85364 236.52319 882.32064
n-local 15.86833 15.65089 16.44529 -0.34828 -0.17605 0.39375
augment 8.04343 5.98638 8.16768 0.66320 0.23348 0.35609
Kinetic 759.84137 712.22530 764.80199 9.84427 5.25030 10.76093
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8244984 -2.6314098 -2.6936348 0.0693411 -0.1840198 0.0667121
in kB -4.5253473 -4.2159852 -4.3156806 0.1110967 -0.2948324 0.1068846
external PRESSURE = -4.3523377 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.153E+03 0.586E+02 0.479E+02 -.164E+03 -.652E+02 -.176E+01 0.107E+02 0.657E+01 -.372E-03 -.128E-02 0.715E-04
-.472E+02 -.673E+02 0.575E+02 0.343E+02 0.670E+02 -.558E+02 0.128E+02 0.348E+00 -.163E+01 0.133E-03 0.426E-04 0.120E-03
0.649E+02 0.817E+02 -.156E+03 -.651E+02 -.894E+02 0.171E+03 0.219E+00 0.762E+01 -.148E+02 -.249E-03 0.235E-03 0.310E-03
0.791E+02 -.107E+03 0.984E+02 -.636E+02 0.849E+02 -.125E+03 -.156E+02 0.219E+02 0.268E+02 0.248E-03 -.463E-03 0.117E-02
0.799E+02 0.154E+03 0.676E+01 -.822E+02 -.157E+03 -.724E+01 0.217E+01 0.292E+01 0.617E+00 0.796E-03 0.646E-05 -.242E-03
-.153E+03 0.704E+02 0.407E+02 0.157E+03 -.715E+02 -.411E+02 -.378E+01 0.109E+01 0.438E+00 -.501E-03 -.208E-02 0.426E-03
0.585E+02 -.750E+02 -.153E+03 -.592E+02 0.771E+02 0.156E+03 0.634E+00 -.220E+01 -.227E+01 -.377E-04 -.232E-03 0.538E-03
-.460E+02 -.141E+03 0.454E+02 0.467E+02 0.145E+03 -.462E+02 -.770E+00 -.348E+01 0.872E+00 0.971E-04 0.168E-02 -.185E-03
0.176E+01 0.447E+02 -.251E+02 -.137E+01 -.474E+02 0.268E+02 -.374E+00 0.262E+01 -.175E+01 0.362E-04 -.478E-04 0.100E-05
0.381E+02 0.217E+02 0.321E+02 -.404E+02 -.221E+02 -.343E+02 0.228E+01 0.315E+00 0.219E+01 0.553E-04 -.283E-04 0.150E-04
-.264E+02 0.223E+02 0.419E+02 0.274E+02 -.236E+02 -.447E+02 -.106E+01 0.118E+01 0.277E+01 0.297E-04 -.237E-03 -.695E-04
-.417E+02 0.111E+02 -.276E+02 0.439E+02 -.114E+02 0.299E+02 -.217E+01 0.253E+00 -.230E+01 0.768E-04 -.137E-03 0.880E-04
0.399E+02 -.630E+01 -.326E+02 -.426E+02 0.631E+01 0.340E+02 0.272E+01 0.164E-01 -.149E+01 0.727E-04 -.331E-04 -.208E-04
-.210E+02 -.252E+02 -.406E+02 0.233E+02 0.265E+02 0.424E+02 -.222E+01 -.129E+01 -.182E+01 -.758E-04 0.875E-05 -.312E-04
0.169E+02 -.338E+02 0.730E+00 -.194E+02 0.353E+02 0.871E-01 0.256E+01 -.154E+01 -.831E+00 -.271E-04 0.219E-03 0.323E-04
-.117E+02 -.177E+02 0.405E+02 0.123E+02 0.182E+02 -.436E+02 -.571E+00 -.453E+00 0.303E+01 0.221E-04 0.198E-03 -.819E-04
-.320E+02 -.245E+02 -.142E+02 0.344E+02 0.255E+02 0.159E+02 -.240E+01 -.103E+01 -.163E+01 -.171E-04 0.138E-03 -.668E-05
0.494E+02 -.932E+02 0.119E+02 -.530E+02 0.101E+03 -.126E+02 0.355E+01 -.745E+01 0.691E+00 -.985E-04 0.312E-03 0.108E-03
-----------------------------------------------------------------------------------------------
0.377E+01 -.316E+02 -.154E+02 -.497E-13 0.142E-12 0.480E-13 -.376E+01 0.316E+02 0.154E+02 0.189E-03 -.170E-02 0.225E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67461 2.62263 4.91578 0.011193 -0.044336 -0.023285
5.60833 5.05289 4.29489 -0.041962 0.119786 0.007194
2.81644 3.49092 6.70868 0.061819 -0.040445 -0.027017
2.27526 5.78216 5.51919 -0.066879 0.108854 -0.061656
3.26447 2.30063 5.67287 -0.149761 0.084252 0.133213
5.99418 3.48126 4.48274 0.040200 -0.021185 0.003486
2.37855 5.04262 6.99218 -0.047807 -0.147699 0.193331
5.84679 6.65514 4.01816 -0.065482 0.016743 0.040809
3.43883 1.06743 6.48596 0.015754 -0.013818 -0.023160
2.20238 2.14173 4.64585 -0.011153 -0.047183 -0.066221
6.48783 2.93170 3.19541 0.016232 -0.030230 -0.057607
7.01347 3.36248 5.55677 0.073022 -0.019184 0.058466
1.06387 5.04724 7.70717 0.052939 0.024367 -0.071309
3.42771 5.66214 7.84875 0.025392 0.043891 -0.008089
4.62055 7.40870 4.41561 0.056111 -0.037321 -0.013479
6.12100 6.87187 2.57150 0.009780 0.024873 -0.077932
7.01241 7.14897 4.81006 0.010695 -0.007050 0.023498
1.85418 6.65468 5.46900 0.009907 -0.014316 -0.030242
-----------------------------------------------------------------------------------
total drift: 0.003216 -0.002648 -0.013819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3418033498 eV
energy without entropy= -90.3664020294 energy(sigma->0) = -90.35000291
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.989 0.004 4.225
2 1.230 2.987 0.004 4.221
3 1.233 2.982 0.005 4.219
4 1.245 2.949 0.010 4.204
5 0.670 0.958 0.313 1.940
6 0.669 0.964 0.319 1.951
7 0.673 0.962 0.304 1.939
8 0.686 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.78 1.17 26.10
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.858
User time (sec): 159.990
System time (sec): 0.868
Elapsed time (sec): 160.995
Maximum memory used (kb): 883420.
Average memory used (kb): N/A
Minor page faults: 170985
Major page faults: 0
Voluntary context switches: 3366