iterations/neb0_image06_iter297_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 10:21:46
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 0.461 0.279 0.490- 5 1.64 6 1.65
2 0.593 0.499 0.555- 6 1.64 8 1.66
3 0.230 0.351 0.626- 7 1.65 5 1.66
4 0.336 0.576 0.533- 7 1.65 8 1.75
5 0.318 0.231 0.554- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.608 0.354 0.479- 12 1.48 11 1.49 2 1.64 1 1.65
7 0.266 0.507 0.666- 14 1.48 13 1.52 3 1.65 4 1.65
8 0.497 0.609 0.475- 16 1.46 17 1.53 2 1.66 4 1.75
9 0.346 0.136 0.663- 5 1.48
10 0.240 0.172 0.442- 5 1.49
11 0.634 0.385 0.336- 6 1.49
12 0.715 0.274 0.543- 6 1.48
13 0.142 0.577 0.717- 7 1.52
14 0.376 0.520 0.766- 7 1.48
15 0.417 0.767 0.456-
16 0.475 0.586 0.332- 8 1.46
17 0.602 0.720 0.469- 8 1.53
18 0.353 0.727 0.427-
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)
0.461415770 0.279317090 0.490324500
0.592720320 0.498869200 0.554609890
0.230094550 0.351487610 0.626248390
0.335551820 0.576144470 0.533228170
0.318372530 0.230980240 0.553899190
0.608001150 0.354022710 0.479464270
0.266151250 0.507396390 0.666279120
0.497379620 0.609187240 0.474911670
0.346041390 0.135870800 0.663341520
0.240287870 0.172050120 0.441848010
0.633557980 0.385341980 0.335632350
0.714974340 0.273662090 0.543127460
0.141871130 0.577435780 0.717412370
0.375577950 0.520144180 0.765791020
0.417402630 0.767425760 0.456317920
0.475367500 0.586159070 0.332379880
0.602000010 0.720468940 0.469428250
0.353318360 0.726554640 0.426814520
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)
0.46141577 0.27931709 0.49032450
0.59272032 0.49886920 0.55460989
0.23009455 0.35148761 0.62624839
0.33555182 0.57614447 0.53322817
0.31837253 0.23098024 0.55389919
0.60800115 0.35402271 0.47946427
0.26615125 0.50739639 0.66627912
0.49737962 0.60918724 0.47491167
0.34604139 0.13587080 0.66334152
0.24028787 0.17205012 0.44184801
0.63355798 0.38534198 0.33563235
0.71497434 0.27366209 0.54312746
0.14187113 0.57743578 0.71741237
0.37557795 0.52014418 0.76579102
0.41740263 0.76742576 0.45631792
0.47536750 0.58615907 0.33237988
0.60200001 0.72046894 0.46942825
0.35331836 0.72655464 0.42681452
position of ions in cartesian coordinates (Angst):
4.61415770 2.79317090 4.90324500
5.92720320 4.98869200 5.54609890
2.30094550 3.51487610 6.26248390
3.35551820 5.76144470 5.33228170
3.18372530 2.30980240 5.53899190
6.08001150 3.54022710 4.79464270
2.66151250 5.07396390 6.66279120
4.97379620 6.09187240 4.74911670
3.46041390 1.35870800 6.63341520
2.40287870 1.72050120 4.41848010
6.33557980 3.85341980 3.35632350
7.14974340 2.73662090 5.43127460
1.41871130 5.77435780 7.17412370
3.75577950 5.20144180 7.65791020
4.17402630 7.67425760 4.56317920
4.75367500 5.86159070 3.32379880
6.02000010 7.20468940 4.69428250
3.53318360 7.26554640 4.26814520
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4066 (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) : 0.3757656E+03 (-0.1433397E+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 = 1211.37040074
-Hartree energ DENC = -3002.48281103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.88828967
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147082
eigenvalues EBANDS = -266.73653929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.76562890 eV
energy without entropy = 375.76415808 energy(sigma->0) = 375.76513863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3709532E+03 (-0.3589495E+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 = 1211.37040074
-Hartree energ DENC = -3002.48281103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.88828967
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00650054
eigenvalues EBANDS = -637.69472793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.81246999 eV
energy without entropy = 4.80596945 energy(sigma->0) = 4.81030315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9917906E+02 (-0.9878331E+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 = 1211.37040074
-Hartree energ DENC = -3002.48281103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.88828967
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721522
eigenvalues EBANDS = -736.89449836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.36658577 eV
energy without entropy = -94.39380099 energy(sigma->0) = -94.37565751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4600040E+01 (-0.4581316E+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 = 1211.37040074
-Hartree energ DENC = -3002.48281103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.88828967
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02453059
eigenvalues EBANDS = -741.49185326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.96662530 eV
energy without entropy = -98.99115588 energy(sigma->0) = -98.97480216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9327907E-01 (-0.9322419E-01)
number of electron 50.0000033 magnetization
augmentation part 2.6625016 magnetization
Broyden mixing:
rms(total) = 0.22219E+01 rms(broyden)= 0.22210E+01
rms(prec ) = 0.27235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3002.48281103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.88828967
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02458943
eigenvalues EBANDS = -741.58519117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.05990437 eV
energy without entropy = -99.08449380 energy(sigma->0) = -99.06810085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8366009E+01 (-0.2968603E+01)
number of electron 50.0000026 magnetization
augmentation part 2.0909483 magnetization
Broyden mixing:
rms(total) = 0.11601E+01 rms(broyden)= 0.11597E+01
rms(prec ) = 0.12935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
1.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3103.88762671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.44731161
PAW double counting = 3113.02479938 -3051.34080549
entropy T*S EENTRO = 0.01727305
eigenvalues EBANDS = -636.96039902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69389526 eV
energy without entropy = -90.71116831 energy(sigma->0) = -90.69965294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8187706E+00 (-0.1727688E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0079503 magnetization
Broyden mixing:
rms(total) = 0.48121E+00 rms(broyden)= 0.48114E+00
rms(prec ) = 0.58963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1202 1.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3130.31038172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.42767915
PAW double counting = 4738.84762648 -4677.24393750
entropy T*S EENTRO = 0.01909650
eigenvalues EBANDS = -611.62075950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87512465 eV
energy without entropy = -89.89422114 energy(sigma->0) = -89.88149014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3956617E+00 (-0.5775237E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0323515 magnetization
Broyden mixing:
rms(total) = 0.16084E+00 rms(broyden)= 0.16083E+00
rms(prec ) = 0.22657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.1858 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3147.00685435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65872460
PAW double counting = 5492.73600495 -5431.11899238
entropy T*S EENTRO = 0.02119683
eigenvalues EBANDS = -595.77509452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47946291 eV
energy without entropy = -89.50065975 energy(sigma->0) = -89.48652853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9468565E-01 (-0.1307168E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0319540 magnetization
Broyden mixing:
rms(total) = 0.44356E-01 rms(broyden)= 0.44336E-01
rms(prec ) = 0.91496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
2.3418 1.0790 1.0790 1.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3163.94856388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64608959
PAW double counting = 5784.01044019 -5722.44531393
entropy T*S EENTRO = 0.02126086
eigenvalues EBANDS = -579.67424204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38477727 eV
energy without entropy = -89.40603813 energy(sigma->0) = -89.39186422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1100752E-01 (-0.3477338E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0234927 magnetization
Broyden mixing:
rms(total) = 0.29666E-01 rms(broyden)= 0.29657E-01
rms(prec ) = 0.58517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
2.4713 2.4713 0.9492 1.1380 1.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3172.40379753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96747263
PAW double counting = 5797.18630613 -5735.62952821
entropy T*S EENTRO = 0.02144125
eigenvalues EBANDS = -571.52121595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37376975 eV
energy without entropy = -89.39521100 energy(sigma->0) = -89.38091683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2908080E-02 (-0.1125539E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0290773 magnetization
Broyden mixing:
rms(total) = 0.17141E-01 rms(broyden)= 0.17131E-01
rms(prec ) = 0.34299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
2.6312 2.2404 1.0560 1.0560 1.0922 1.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3176.04872706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97812374
PAW double counting = 5721.04178546 -5659.44527725
entropy T*S EENTRO = 0.02215992
eigenvalues EBANDS = -567.93029458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37667783 eV
energy without entropy = -89.39883774 energy(sigma->0) = -89.38406447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1513694E-02 (-0.3373913E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0252108 magnetization
Broyden mixing:
rms(total) = 0.10115E-01 rms(broyden)= 0.10110E-01
rms(prec ) = 0.23869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6052
2.9641 2.5180 1.5571 0.9540 1.1044 1.0694 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3178.33193542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06323557
PAW double counting = 5740.66555293 -5679.07439456
entropy T*S EENTRO = 0.02201159
eigenvalues EBANDS = -565.72821357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37819152 eV
energy without entropy = -89.40020311 energy(sigma->0) = -89.38552872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4659345E-02 (-0.3706073E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0282452 magnetization
Broyden mixing:
rms(total) = 0.10575E-01 rms(broyden)= 0.10570E-01
rms(prec ) = 0.16884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
3.3768 2.3128 2.3128 0.9331 1.1270 1.1270 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3179.94348833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05089659
PAW double counting = 5720.60680838 -5658.99717713
entropy T*S EENTRO = 0.02216084
eigenvalues EBANDS = -564.12760316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38285086 eV
energy without entropy = -89.40501170 energy(sigma->0) = -89.39023781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2467552E-02 (-0.1152080E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0263946 magnetization
Broyden mixing:
rms(total) = 0.34123E-02 rms(broyden)= 0.34083E-02
rms(prec ) = 0.83065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7139
4.4212 2.5836 2.1873 1.0550 1.0550 1.1207 1.1207 0.8736 1.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3181.06233604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08241084
PAW double counting = 5729.68869449 -5668.08422247
entropy T*S EENTRO = 0.02236006
eigenvalues EBANDS = -563.03777724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38531842 eV
energy without entropy = -89.40767848 energy(sigma->0) = -89.39277177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3175489E-02 (-0.6216435E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0262200 magnetization
Broyden mixing:
rms(total) = 0.38218E-02 rms(broyden)= 0.38196E-02
rms(prec ) = 0.62663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8229
5.6472 2.6935 2.3072 1.6407 0.9859 0.9859 1.0977 1.0977 0.8867 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3181.48045553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07744193
PAW double counting = 5729.86500063 -5668.26023858
entropy T*S EENTRO = 0.02243311
eigenvalues EBANDS = -562.61822740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38849391 eV
energy without entropy = -89.41092701 energy(sigma->0) = -89.39597161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2131311E-02 (-0.1854210E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0261149 magnetization
Broyden mixing:
rms(total) = 0.22362E-02 rms(broyden)= 0.22359E-02
rms(prec ) = 0.35504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9107
6.3702 2.8873 2.4930 1.9966 1.0500 1.0500 1.1107 1.1107 0.8990 1.0250
1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3181.63057611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07563174
PAW double counting = 5733.23879617 -5671.63509054
entropy T*S EENTRO = 0.02241533
eigenvalues EBANDS = -562.46735375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39062522 eV
energy without entropy = -89.41304055 energy(sigma->0) = -89.39809699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1316186E-02 (-0.2970166E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0267635 magnetization
Broyden mixing:
rms(total) = 0.20054E-02 rms(broyden)= 0.20036E-02
rms(prec ) = 0.26991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9656
6.9481 3.5502 2.5855 2.0804 1.4847 1.0354 1.0354 1.1006 1.1006 0.9133
0.8767 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3181.56784836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06781038
PAW double counting = 5731.74714433 -5670.14269419
entropy T*S EENTRO = 0.02238817
eigenvalues EBANDS = -562.52429368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39194140 eV
energy without entropy = -89.41432958 energy(sigma->0) = -89.39940413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2987879E-03 (-0.2689576E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0266945 magnetization
Broyden mixing:
rms(total) = 0.12499E-02 rms(broyden)= 0.12498E-02
rms(prec ) = 0.16126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
7.3693 3.8323 2.5907 2.2718 1.5737 1.0950 1.0950 1.0625 1.0625 1.0906
1.0906 0.9452 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3181.57048061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06780894
PAW double counting = 5732.14952935 -5670.54553803
entropy T*S EENTRO = 0.02241145
eigenvalues EBANDS = -562.52152322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39224019 eV
energy without entropy = -89.41465164 energy(sigma->0) = -89.39971067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1692090E-03 (-0.4865604E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0265134 magnetization
Broyden mixing:
rms(total) = 0.40351E-03 rms(broyden)= 0.40174E-03
rms(prec ) = 0.57307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9888
7.4763 4.2866 2.4962 2.4962 1.8091 1.0850 1.0850 1.1084 1.1084 0.9976
0.9976 1.0027 1.0027 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3181.55202010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06735607
PAW double counting = 5732.25954606 -5670.65541567
entropy T*S EENTRO = 0.02243320
eigenvalues EBANDS = -562.53986089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39240940 eV
energy without entropy = -89.41484260 energy(sigma->0) = -89.39988713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4776448E-04 (-0.3543639E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0264882 magnetization
Broyden mixing:
rms(total) = 0.37998E-03 rms(broyden)= 0.37992E-03
rms(prec ) = 0.50448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0132
7.8466 4.5209 2.6373 2.6373 1.9660 1.1123 1.1123 1.2794 1.0531 1.0531
1.1225 1.1225 0.9409 0.9409 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3181.54716383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06723953
PAW double counting = 5732.17649210 -5670.57232698
entropy T*S EENTRO = 0.02242844
eigenvalues EBANDS = -562.54467836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39245716 eV
energy without entropy = -89.41488560 energy(sigma->0) = -89.39993331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 413
total energy-change (2. order) :-0.3095320E-04 (-0.3283096E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0264573 magnetization
Broyden mixing:
rms(total) = 0.28382E-03 rms(broyden)= 0.28377E-03
rms(prec ) = 0.36618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
7.9319 4.6878 2.7039 2.7039 1.9185 1.8638 1.1226 1.1226 1.0732 1.0732
1.0983 1.0983 0.9687 0.9687 0.8711 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3181.55080264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06756613
PAW double counting = 5732.06149546 -5670.45731407
entropy T*S EENTRO = 0.02242331
eigenvalues EBANDS = -562.54140825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39248812 eV
energy without entropy = -89.41491143 energy(sigma->0) = -89.39996255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1335103E-04 (-0.2809906E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0265104 magnetization
Broyden mixing:
rms(total) = 0.10387E-03 rms(broyden)= 0.10361E-03
rms(prec ) = 0.13954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9827
7.9563 4.7854 2.8201 2.8201 1.9132 1.9132 1.1632 1.1632 1.0977 1.0977
1.0839 1.0839 1.0222 1.0222 0.9786 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3181.54305981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06710082
PAW double counting = 5731.81819666 -5670.21383315
entropy T*S EENTRO = 0.02241992
eigenvalues EBANDS = -562.54887784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39250147 eV
energy without entropy = -89.41492139 energy(sigma->0) = -89.39997477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2589627E-05 (-0.8952477E-07)
number of electron 50.0000027 magnetization
augmentation part 2.0265104 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.37040074
-Hartree energ DENC = -3181.54249815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06705802
PAW double counting = 5731.81482932 -5670.21045617
entropy T*S EENTRO = 0.02242257
eigenvalues EBANDS = -562.54941160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39250406 eV
energy without entropy = -89.41492663 energy(sigma->0) = -89.39997825
--------------------------------------------------------------------------------------------------------
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 -79.6550 2 -79.4994 3 -79.6397 4 -79.3391 5 -93.1089
6 -93.0492 7 -93.0391 8 -93.3212 9 -39.5846 10 -39.7090
11 -39.5238 12 -39.8230 13 -39.7768 14 -39.4959 15 -41.7901
16 -39.5990 17 -39.6247 18 -41.8207
E-fermi : -5.6104 XC(G=0): -2.5425 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2445 2.00000
2 -23.7605 2.00000
3 -23.5050 2.00000
4 -23.0008 2.00000
5 -14.2326 2.00000
6 -13.5346 2.00000
7 -12.6149 2.00000
8 -11.3716 2.00000
9 -10.5826 2.00000
10 -10.1013 2.00000
11 -9.7387 2.00000
12 -9.4397 2.00000
13 -9.0231 2.00000
14 -8.6197 2.00000
15 -8.4705 2.00000
16 -8.1101 2.00000
17 -7.8348 2.00000
18 -7.7071 2.00000
19 -7.2141 2.00000
20 -7.0781 2.00000
21 -6.6493 2.00000
22 -6.4245 2.00000
23 -6.3146 2.00001
24 -5.9255 2.04840
25 -5.7606 1.95302
26 -0.2395 0.00000
27 0.1206 0.00000
28 0.4750 0.00000
29 0.4961 0.00000
30 0.8088 0.00000
31 1.0343 0.00000
32 1.2895 0.00000
33 1.5718 0.00000
34 1.6825 0.00000
35 1.7884 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2449 2.00000
2 -23.7610 2.00000
3 -23.5055 2.00000
4 -23.0012 2.00000
5 -14.2328 2.00000
6 -13.5349 2.00000
7 -12.6153 2.00000
8 -11.3718 2.00000
9 -10.5827 2.00000
10 -10.1017 2.00000
11 -9.7392 2.00000
12 -9.4379 2.00000
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14 -8.6205 2.00000
15 -8.4709 2.00000
16 -8.1073 2.00000
17 -7.8364 2.00000
18 -7.7075 2.00000
19 -7.2142 2.00000
20 -7.0783 2.00000
21 -6.6503 2.00000
22 -6.4270 2.00000
23 -6.3143 2.00001
24 -5.9266 2.04789
25 -5.7617 1.95627
26 -0.2174 0.00000
27 0.1690 0.00000
28 0.3950 0.00000
29 0.6519 0.00000
30 0.8221 0.00000
31 0.9977 0.00000
32 1.2031 0.00000
33 1.5226 0.00000
34 1.5953 0.00000
35 1.7606 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2451 2.00000
2 -23.7609 2.00000
3 -23.5055 2.00000
4 -23.0012 2.00000
5 -14.2311 2.00000
6 -13.5379 2.00000
7 -12.6159 2.00000
8 -11.3669 2.00000
9 -10.5801 2.00000
10 -10.1061 2.00000
11 -9.7403 2.00000
12 -9.4460 2.00000
13 -9.0221 2.00000
14 -8.6230 2.00000
15 -8.4645 2.00000
16 -8.1049 2.00000
17 -7.8390 2.00000
18 -7.7075 2.00000
19 -7.2175 2.00000
20 -7.0800 2.00000
21 -6.6492 2.00000
22 -6.4231 2.00000
23 -6.3183 2.00001
24 -5.9294 2.04656
25 -5.7589 1.94791
26 -0.1997 0.00000
27 0.2417 0.00000
28 0.4735 0.00000
29 0.5661 0.00000
30 0.7909 0.00000
31 0.9892 0.00000
32 1.0836 0.00000
33 1.4147 0.00000
34 1.7045 0.00000
35 1.7295 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2449 2.00000
2 -23.7610 2.00000
3 -23.5055 2.00000
4 -23.0012 2.00000
5 -14.2329 2.00000
6 -13.5349 2.00000
7 -12.6152 2.00000
8 -11.3720 2.00000
9 -10.5829 2.00000
10 -10.1016 2.00000
11 -9.7393 2.00000
12 -9.4401 2.00000
13 -9.0233 2.00000
14 -8.6204 2.00000
15 -8.4711 2.00000
16 -8.1106 2.00000
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19 -7.2144 2.00000
20 -7.0791 2.00000
21 -6.6502 2.00000
22 -6.4244 2.00000
23 -6.3162 2.00001
24 -5.9266 2.04789
25 -5.7622 1.95763
26 -0.2383 0.00000
27 0.1783 0.00000
28 0.4980 0.00000
29 0.6109 0.00000
30 0.6729 0.00000
31 0.9036 0.00000
32 1.3133 0.00000
33 1.5746 0.00000
34 1.5961 0.00000
35 1.7811 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2450 2.00000
2 -23.7610 2.00000
3 -23.5055 2.00000
4 -23.0011 2.00000
5 -14.2310 2.00000
6 -13.5380 2.00000
7 -12.6159 2.00000
8 -11.3667 2.00000
9 -10.5799 2.00000
10 -10.1062 2.00000
11 -9.7404 2.00000
12 -9.4437 2.00000
13 -9.0277 2.00000
14 -8.6232 2.00000
15 -8.4643 2.00000
16 -8.1017 2.00000
17 -7.8401 2.00000
18 -7.7068 2.00000
19 -7.2168 2.00000
20 -7.0791 2.00000
21 -6.6496 2.00000
22 -6.4246 2.00000
23 -6.3174 2.00001
24 -5.9297 2.04644
25 -5.7590 1.94796
26 -0.1920 0.00000
27 0.3670 0.00000
28 0.4045 0.00000
29 0.6041 0.00000
30 0.8610 0.00000
31 1.0328 0.00000
32 1.2125 0.00000
33 1.3071 0.00000
34 1.3876 0.00000
35 1.6448 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2450 2.00000
2 -23.7610 2.00000
3 -23.5055 2.00000
4 -23.0011 2.00000
5 -14.2311 2.00000
6 -13.5379 2.00000
7 -12.6158 2.00000
8 -11.3669 2.00000
9 -10.5801 2.00000
10 -10.1062 2.00000
11 -9.7405 2.00000
12 -9.4458 2.00000
13 -9.0219 2.00000
14 -8.6232 2.00000
15 -8.4646 2.00000
16 -8.1048 2.00000
17 -7.8388 2.00000
18 -7.7071 2.00000
19 -7.2173 2.00000
20 -7.0798 2.00000
21 -6.6493 2.00000
22 -6.4222 2.00000
23 -6.3190 2.00001
24 -5.9296 2.04648
25 -5.7600 1.95102
26 -0.2168 0.00000
27 0.3123 0.00000
28 0.5533 0.00000
29 0.6122 0.00000
30 0.7841 0.00000
31 0.8505 0.00000
32 1.1401 0.00000
33 1.3052 0.00000
34 1.6312 0.00000
35 1.6790 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2450 2.00000
2 -23.7610 2.00000
3 -23.5054 2.00000
4 -23.0012 2.00000
5 -14.2328 2.00000
6 -13.5348 2.00000
7 -12.6152 2.00000
8 -11.3718 2.00000
9 -10.5827 2.00000
10 -10.1016 2.00000
11 -9.7394 2.00000
12 -9.4378 2.00000
13 -9.0290 2.00000
14 -8.6206 2.00000
15 -8.4709 2.00000
16 -8.1073 2.00000
17 -7.8363 2.00000
18 -7.7071 2.00000
19 -7.2140 2.00000
20 -7.0782 2.00000
21 -6.6503 2.00000
22 -6.4258 2.00000
23 -6.3152 2.00001
24 -5.9270 2.04771
25 -5.7626 1.95885
26 -0.2343 0.00000
27 0.2050 0.00000
28 0.4724 0.00000
29 0.6769 0.00000
30 0.8336 0.00000
31 0.9255 0.00000
32 1.3202 0.00000
33 1.4485 0.00000
34 1.5647 0.00000
35 1.6894 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2447 2.00000
2 -23.7606 2.00000
3 -23.5050 2.00000
4 -23.0008 2.00000
5 -14.2309 2.00000
6 -13.5378 2.00000
7 -12.6157 2.00000
8 -11.3663 2.00000
9 -10.5794 2.00000
10 -10.1059 2.00000
11 -9.7404 2.00000
12 -9.4432 2.00000
13 -9.0274 2.00000
14 -8.6228 2.00000
15 -8.4640 2.00000
16 -8.1012 2.00000
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18 -7.7061 2.00000
19 -7.2160 2.00000
20 -7.0785 2.00000
21 -6.6492 2.00000
22 -6.4230 2.00000
23 -6.3174 2.00001
24 -5.9295 2.04651
25 -5.7594 1.94940
26 -0.2175 0.00000
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31 0.9608 0.00000
32 1.2825 0.00000
33 1.3670 0.00000
34 1.4401 0.00000
35 1.5958 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
13.678 -16.759 -0.011 -0.026 -0.000 0.014 0.033 0.000
-16.759 20.564 0.015 0.033 0.000 -0.018 -0.042 -0.001
-0.011 0.015 -10.239 0.010 -0.056 12.646 -0.013 0.075
-0.026 0.033 0.010 -10.225 0.039 -0.013 12.627 -0.052
-0.000 0.000 -0.056 0.039 -10.355 0.075 -0.052 12.801
0.014 -0.018 12.646 -0.013 0.075 -15.538 0.018 -0.101
0.033 -0.042 -0.013 12.627 -0.052 0.018 -15.513 0.070
0.000 -0.001 0.075 -0.052 12.801 -0.101 0.070 -15.747
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.043 0.090 -0.003 0.017 0.036 -0.001
0.580 0.139 0.037 0.084 0.001 0.008 0.016 -0.000
0.043 0.037 2.279 -0.034 0.126 0.281 -0.017 0.079
0.090 0.084 -0.034 2.256 -0.066 -0.017 0.262 -0.051
-0.003 0.001 0.126 -0.066 2.499 0.080 -0.051 0.438
0.017 0.008 0.281 -0.017 0.080 0.040 -0.005 0.023
0.036 0.016 -0.017 0.262 -0.051 -0.005 0.035 -0.014
-0.001 -0.000 0.079 -0.051 0.438 0.023 -0.014 0.085
------------------------ 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 789.92421 1023.45316 -602.00919 84.61208 -26.03649 -464.80794
Hartree 1353.93444 1532.12758 295.48980 50.99652 -24.84974 -305.46951
E(xc) -204.04760 -203.99839 -205.06372 0.04218 -0.05478 -0.35064
Local -2711.85879 -3121.03188 -287.68908 -132.49247 54.70332 759.20851
n-local 16.24297 13.93775 16.60394 0.27290 -0.39223 0.37929
augment 6.69659 7.28278 7.72540 -0.19076 -0.18412 0.36953
Kinetic 734.13251 744.20406 765.53856 -5.65218 -4.45015 12.09348
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4426063 3.5081210 -1.8712320 -2.4117323 -1.2641927 1.4227129
in kB -11.9243750 5.6206320 -2.9980454 -3.8640229 -2.0254609 2.2794384
external PRESSURE = -3.1005962 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
-----------------------------------------------------------------------------------------------
-.432E+02 0.171E+03 0.968E+02 0.431E+02 -.175E+03 -.108E+03 0.230E+00 0.455E+01 0.107E+02 -.288E-04 -.158E-03 0.861E-04
-.209E+03 -.755E+02 -.122E+03 0.224E+03 0.838E+02 0.149E+03 -.147E+02 -.836E+01 -.272E+02 -.395E-03 -.770E-04 -.389E-03
0.207E+03 0.875E+02 -.958E+02 -.230E+03 -.949E+02 0.101E+03 0.230E+02 0.746E+01 -.564E+01 0.259E-03 0.311E-04 0.211E-03
0.126E+03 -.147E+03 0.543E+02 -.137E+03 0.153E+03 -.714E+02 0.120E+02 -.641E+01 0.174E+02 0.859E-04 0.271E-03 -.110E-04
0.733E+02 0.172E+03 0.469E+01 -.738E+02 -.176E+03 -.382E+01 0.535E+00 0.400E+01 -.743E+00 -.184E-03 -.431E-03 0.108E-03
-.172E+03 0.914E+02 0.718E+02 0.174E+03 -.901E+02 -.732E+02 -.249E+01 -.173E+01 0.120E+01 0.368E-03 -.166E-04 -.163E-03
0.958E+02 -.832E+02 -.161E+03 -.927E+02 0.848E+02 0.163E+03 -.277E+01 -.135E+01 -.251E+01 0.236E-03 0.514E-03 -.150E-04
-.551E+02 -.149E+03 0.826E+02 0.610E+02 0.146E+03 -.901E+02 -.645E+01 0.202E+01 0.764E+01 -.544E-03 0.192E-03 -.730E-04
-.104E+01 0.422E+02 -.349E+02 0.167E+01 -.445E+02 0.374E+02 -.603E+00 0.203E+01 -.243E+01 -.117E-04 -.426E-04 0.163E-04
0.304E+02 0.311E+02 0.343E+02 -.321E+02 -.323E+02 -.366E+02 0.165E+01 0.126E+01 0.242E+01 0.262E-04 -.370E-04 -.683E-06
-.260E+02 0.320E+01 0.522E+02 0.266E+02 -.282E+01 -.552E+02 -.511E+00 -.708E+00 0.302E+01 0.269E-05 -.532E-05 -.366E-04
-.422E+02 0.296E+02 -.128E+02 0.445E+02 -.314E+02 0.142E+02 -.235E+01 0.174E+01 -.138E+01 0.446E-05 0.884E-05 0.166E-05
0.394E+02 -.254E+02 -.267E+02 -.415E+02 0.266E+02 0.274E+02 0.247E+01 -.141E+01 -.109E+01 0.319E-04 0.151E-04 0.523E-04
-.168E+02 -.123E+02 -.546E+02 0.190E+02 0.123E+02 0.571E+02 -.238E+01 -.328E+00 -.204E+01 -.189E-04 0.343E-04 0.297E-04
-.790E+01 -.506E+02 0.663E+01 0.961E+01 0.542E+02 -.604E+01 -.287E+01 -.291E+01 -.146E+01 -.172E-04 -.155E-04 0.514E-05
-.141E+01 -.107E+02 0.591E+02 0.101E+01 0.978E+01 -.628E+02 0.514E+00 0.452E+00 0.324E+01 -.278E-04 0.384E-04 -.843E-05
-.346E+02 -.412E+02 0.894E+01 0.360E+02 0.433E+02 -.854E+01 -.213E+01 -.194E+01 0.243E+00 -.871E-04 0.222E-04 -.353E-04
0.304E+02 -.334E+02 0.332E+02 -.335E+02 0.328E+02 -.346E+02 0.383E+01 0.187E+01 0.156E+01 0.161E-04 -.380E-04 0.332E-04
-----------------------------------------------------------------------------------------------
-.695E+01 -.249E+00 -.295E+01 0.149E-12 -.121E-12 0.497E-13 0.693E+01 0.231E+00 0.294E+01 -.285E-03 0.306E-03 -.189E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61416 2.79317 4.90324 0.115633 -0.140403 -0.079891
5.92720 4.98869 5.54610 0.000828 -0.023494 0.111219
2.30095 3.51488 6.26248 0.091287 0.041430 -0.049697
3.35552 5.76144 5.33228 0.879223 0.117873 0.298482
3.18373 2.30980 5.53899 0.003237 0.008289 0.124274
6.08001 3.54023 4.79464 -0.247173 -0.461176 -0.207435
2.66151 5.07396 6.66279 0.372364 0.192230 -0.039109
4.97380 6.09187 4.74912 -0.470968 -0.250998 0.142435
3.46041 1.35871 6.63342 0.032146 -0.305802 0.068735
2.40288 1.72050 4.41848 -0.079983 0.043393 0.076610
6.33558 3.85342 3.35632 0.087804 -0.327175 0.040898
7.14974 2.73662 5.43127 0.001717 -0.041077 0.058377
1.41871 5.77436 7.17412 0.306436 -0.260423 -0.423265
3.75578 5.20144 7.65791 -0.101350 -0.273939 0.433280
4.17403 7.67426 4.56318 -1.160035 0.721569 -0.878504
4.75367 5.86159 3.32380 0.108679 -0.423514 -0.497463
6.02000 7.20469 4.69428 -0.707087 0.106097 0.638423
3.53318 7.26555 4.26815 0.767242 1.277119 0.182634
-----------------------------------------------------------------------------------
total drift: -0.022238 -0.017611 -0.011476
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3925040585 eV
energy without entropy= -89.4149266279 energy(sigma->0) = -89.39997825
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.218
2 1.251 2.946 0.008 4.205
3 1.241 2.954 0.006 4.202
4 1.245 2.935 0.005 4.185
5 0.673 0.953 0.304 1.929
6 0.677 0.964 0.308 1.950
7 0.672 0.955 0.298 1.925
8 0.664 0.923 0.293 1.880
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.148
14 0.153 0.001 0.000 0.154
15 0.155 0.001 0.000 0.157
16 0.156 0.001 0.000 0.157
17 0.147 0.001 0.000 0.147
18 0.143 0.002 0.000 0.144
--------------------------------------------------
tot 9.17 15.62 1.23 26.01
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.577
User time (sec): 157.705
System time (sec): 0.872
Elapsed time (sec): 158.726
Maximum memory used (kb): 890300.
Average memory used (kb): N/A
Minor page faults: 177100
Major page faults: 0
Voluntary context switches: 2883