./iterations/neb0_image02_iter65_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:30:38
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 0.468 0.236 0.476- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.64 8 1.64
3 0.332 0.376 0.662- 5 1.64 7 1.64
4 0.281 0.635 0.600- 18 0.98 7 1.65
5 0.330 0.244 0.564- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.529 0.638 0.380- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.323 0.123 0.649- 5 1.49
10 0.213 0.252 0.471- 5 1.49
11 0.666 0.260 0.322- 6 1.48
12 0.683 0.355 0.550- 6 1.49
13 0.121 0.497 0.737- 7 1.49
14 0.340 0.556 0.839- 7 1.49
15 0.387 0.677 0.357- 8 1.49
16 0.615 0.698 0.274- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.711 0.616- 4 0.98
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)
0.468312280 0.236297840 0.475674460
0.543623100 0.474673170 0.374374710
0.331805080 0.375984180 0.661531780
0.280666490 0.634708000 0.600303620
0.329651300 0.244042350 0.563536470
0.595777580 0.330679560 0.431766850
0.266823650 0.517288460 0.714731820
0.528830230 0.638327920 0.380294610
0.323080390 0.122668040 0.649357630
0.213044170 0.252071690 0.470975130
0.666361550 0.260284330 0.321857060
0.682763150 0.354625500 0.550410920
0.121249550 0.497039800 0.737163630
0.340372980 0.556059880 0.838574100
0.387031220 0.677249470 0.357417090
0.614913940 0.697997090 0.274493360
0.576624760 0.691109930 0.512494270
0.339154690 0.711410760 0.616100480
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)
0.46831228 0.23629784 0.47567446
0.54362310 0.47467317 0.37437471
0.33180508 0.37598418 0.66153178
0.28066649 0.63470800 0.60030362
0.32965130 0.24404235 0.56353647
0.59577758 0.33067956 0.43176685
0.26682365 0.51728846 0.71473182
0.52883023 0.63832792 0.38029461
0.32308039 0.12266804 0.64935763
0.21304417 0.25207169 0.47097513
0.66636155 0.26028433 0.32185706
0.68276315 0.35462550 0.55041092
0.12124955 0.49703980 0.73716363
0.34037298 0.55605988 0.83857410
0.38703122 0.67724947 0.35741709
0.61491394 0.69799709 0.27449336
0.57662476 0.69110993 0.51249427
0.33915469 0.71141076 0.61610048
position of ions in cartesian coordinates (Angst):
4.68312280 2.36297840 4.75674460
5.43623100 4.74673170 3.74374710
3.31805080 3.75984180 6.61531780
2.80666490 6.34708000 6.00303620
3.29651300 2.44042350 5.63536470
5.95777580 3.30679560 4.31766850
2.66823650 5.17288460 7.14731820
5.28830230 6.38327920 3.80294610
3.23080390 1.22668040 6.49357630
2.13044170 2.52071690 4.70975130
6.66361550 2.60284330 3.21857060
6.82763150 3.54625500 5.50410920
1.21249550 4.97039800 7.37163630
3.40372980 5.56059880 8.38574100
3.87031220 6.77249470 3.57417090
6.14913940 6.97997090 2.74493360
5.76624760 6.91109930 5.12494270
3.39154690 7.11410760 6.16100480
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3680612E+03 (-0.1429499E+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 = 911.02161936
-Hartree energ DENC = -2705.35091186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91694240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00378539
eigenvalues EBANDS = -270.24751024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.06117226 eV
energy without entropy = 368.06495765 energy(sigma->0) = 368.06243406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3634131E+03 (-0.3486417E+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 = 911.02161936
-Hartree energ DENC = -2705.35091186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91694240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00435335
eigenvalues EBANDS = -633.66878198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.64803927 eV
energy without entropy = 4.64368592 energy(sigma->0) = 4.64658815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003350E+03 (-0.1000005E+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 = 911.02161936
-Hartree energ DENC = -2705.35091186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91694240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01870991
eigenvalues EBANDS = -734.01812894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68695114 eV
energy without entropy = -95.70566105 energy(sigma->0) = -95.69318777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4476253E+01 (-0.4466065E+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 = 911.02161936
-Hartree energ DENC = -2705.35091186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91694240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02661776
eigenvalues EBANDS = -738.50229022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16320456 eV
energy without entropy = -100.18982232 energy(sigma->0) = -100.17207715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8658580E-01 (-0.8654523E-01)
number of electron 49.9999937 magnetization
augmentation part 2.6713645 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2705.35091186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91694240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02614426
eigenvalues EBANDS = -738.58840251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24979036 eV
energy without entropy = -100.27593462 energy(sigma->0) = -100.25850512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8599876E+01 (-0.3096024E+01)
number of electron 49.9999948 magnetization
augmentation part 2.1103993 magnetization
Broyden mixing:
rms(total) = 0.11695E+01 rms(broyden)= 0.11692E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2808.33087243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65106668
PAW double counting = 3108.17553733 -3046.59005673
entropy T*S EENTRO = 0.01985284
eigenvalues EBANDS = -632.23221288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64991465 eV
energy without entropy = -91.66976749 energy(sigma->0) = -91.65653226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8250412E+00 (-0.1818568E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0230240 magnetization
Broyden mixing:
rms(total) = 0.48348E+00 rms(broyden)= 0.48341E+00
rms(prec ) = 0.59110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.1372 1.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2834.67383666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73830184
PAW double counting = 4739.53031195 -4678.06168287
entropy T*S EENTRO = 0.01912399
eigenvalues EBANDS = -607.03386229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82487347 eV
energy without entropy = -90.84399746 energy(sigma->0) = -90.83124813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3877603E+00 (-0.5612293E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0459521 magnetization
Broyden mixing:
rms(total) = 0.16865E+00 rms(broyden)= 0.16864E+00
rms(prec ) = 0.23095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2052 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2849.82834808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97556394
PAW double counting = 5452.45265257 -5390.98672844
entropy T*S EENTRO = 0.01845542
eigenvalues EBANDS = -592.72547916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43711320 eV
energy without entropy = -90.45556862 energy(sigma->0) = -90.44326501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8979817E-01 (-0.1403114E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0494469 magnetization
Broyden mixing:
rms(total) = 0.43503E-01 rms(broyden)= 0.43480E-01
rms(prec ) = 0.87391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
2.3596 1.1093 1.1093 1.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2866.09924523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01251163
PAW double counting = 5762.64730350 -5701.23699654
entropy T*S EENTRO = 0.01836380
eigenvalues EBANDS = -577.34602275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34731503 eV
energy without entropy = -90.36567882 energy(sigma->0) = -90.35343629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6471748E-02 (-0.4557944E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0385713 magnetization
Broyden mixing:
rms(total) = 0.31856E-01 rms(broyden)= 0.31843E-01
rms(prec ) = 0.55162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
2.2808 2.2808 0.9037 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2874.87885804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37587585
PAW double counting = 5796.01756958 -5734.62076888
entropy T*S EENTRO = 0.01809677
eigenvalues EBANDS = -568.90952912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34084328 eV
energy without entropy = -90.35894005 energy(sigma->0) = -90.34687553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3616423E-02 (-0.7066094E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0405133 magnetization
Broyden mixing:
rms(total) = 0.15286E-01 rms(broyden)= 0.15285E-01
rms(prec ) = 0.33981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.6975 1.9837 1.0834 1.0834 1.2128 1.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2876.29260164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34485266
PAW double counting = 5746.09037659 -5684.66174267
entropy T*S EENTRO = 0.01802647
eigenvalues EBANDS = -567.50014168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34445970 eV
energy without entropy = -90.36248618 energy(sigma->0) = -90.35046853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3315491E-02 (-0.6788554E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0446457 magnetization
Broyden mixing:
rms(total) = 0.12500E-01 rms(broyden)= 0.12490E-01
rms(prec ) = 0.23203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
2.6655 2.6364 0.9575 1.1444 1.1444 1.0968 1.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2878.71001894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41220418
PAW double counting = 5742.64091377 -5681.19891809
entropy T*S EENTRO = 0.01806135
eigenvalues EBANDS = -565.16678801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34777519 eV
energy without entropy = -90.36583654 energy(sigma->0) = -90.35379564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2968071E-02 (-0.1169064E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0443949 magnetization
Broyden mixing:
rms(total) = 0.81450E-02 rms(broyden)= 0.81443E-02
rms(prec ) = 0.15240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
3.5690 2.4641 2.1462 0.9307 1.0884 1.0884 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2879.53491322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39030511
PAW double counting = 5720.94567023 -5659.49844135
entropy T*S EENTRO = 0.01797777
eigenvalues EBANDS = -564.32811237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35074327 eV
energy without entropy = -90.36872104 energy(sigma->0) = -90.35673586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3034232E-02 (-0.1670563E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0425372 magnetization
Broyden mixing:
rms(total) = 0.59397E-02 rms(broyden)= 0.59357E-02
rms(prec ) = 0.94979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
4.4055 2.4556 2.4556 1.1511 1.1511 1.0651 0.8911 1.0183 1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2881.10237201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43264914
PAW double counting = 5735.83758160 -5674.39216020
entropy T*S EENTRO = 0.01789229
eigenvalues EBANDS = -562.80413887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35377750 eV
energy without entropy = -90.37166979 energy(sigma->0) = -90.35974160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2565052E-02 (-0.5752231E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0416888 magnetization
Broyden mixing:
rms(total) = 0.40506E-02 rms(broyden)= 0.40488E-02
rms(prec ) = 0.59452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
5.2078 2.6913 2.2408 1.4296 1.0546 1.0546 1.0915 1.0915 0.9122 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2881.57151100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44153020
PAW double counting = 5738.77354662 -5677.33086965
entropy T*S EENTRO = 0.01790018
eigenvalues EBANDS = -562.34370945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35634255 eV
energy without entropy = -90.37424273 energy(sigma->0) = -90.36230928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1027631E-02 (-0.4384024E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0430919 magnetization
Broyden mixing:
rms(total) = 0.32870E-02 rms(broyden)= 0.32846E-02
rms(prec ) = 0.46649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8223
5.7009 2.8524 2.5931 1.6956 1.1320 1.1320 1.0423 1.0423 0.8938 0.9804
0.9804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2881.48713588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42877683
PAW double counting = 5733.66135279 -5672.21507706
entropy T*S EENTRO = 0.01789378
eigenvalues EBANDS = -562.41995120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35737018 eV
energy without entropy = -90.37526396 energy(sigma->0) = -90.36333477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.9502303E-03 (-0.1624265E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0433394 magnetization
Broyden mixing:
rms(total) = 0.18364E-02 rms(broyden)= 0.18357E-02
rms(prec ) = 0.24657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
6.2899 2.9861 2.5209 2.0097 0.9994 0.9994 1.1219 1.1219 1.1166 0.9381
0.9381 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2881.58254347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42932087
PAW double counting = 5735.42696936 -5673.98076504
entropy T*S EENTRO = 0.01787713
eigenvalues EBANDS = -562.32594983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35832041 eV
energy without entropy = -90.37619754 energy(sigma->0) = -90.36427946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2331184E-03 (-0.5926896E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0432025 magnetization
Broyden mixing:
rms(total) = 0.11079E-02 rms(broyden)= 0.11072E-02
rms(prec ) = 0.15125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
6.8846 3.6767 2.6002 2.1875 1.5032 0.9750 0.9750 1.1179 1.1179 1.0830
1.0830 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2881.54725488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42684479
PAW double counting = 5735.42890599 -5673.98241036
entropy T*S EENTRO = 0.01786985
eigenvalues EBANDS = -562.35927947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35855353 eV
energy without entropy = -90.37642338 energy(sigma->0) = -90.36451014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.2103196E-03 (-0.2268761E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0430196 magnetization
Broyden mixing:
rms(total) = 0.49475E-03 rms(broyden)= 0.49451E-03
rms(prec ) = 0.69757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9485
7.4034 3.9586 2.6748 2.3401 1.7607 0.9865 0.9865 1.1157 1.1157 1.0577
1.0577 0.9917 0.9146 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2881.54914336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42704501
PAW double counting = 5736.30772154 -5674.86152068
entropy T*S EENTRO = 0.01785944
eigenvalues EBANDS = -562.35749636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35876385 eV
energy without entropy = -90.37662329 energy(sigma->0) = -90.36471700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.7880889E-04 (-0.1103136E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0428826 magnetization
Broyden mixing:
rms(total) = 0.39615E-03 rms(broyden)= 0.39599E-03
rms(prec ) = 0.51739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
7.6394 4.2722 2.6800 2.3283 1.6090 1.6090 1.0007 1.0007 1.2039 1.2039
1.1238 1.1238 0.9186 0.9284 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2881.54226795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42722726
PAW double counting = 5736.62558562 -5675.17960577
entropy T*S EENTRO = 0.01786262
eigenvalues EBANDS = -562.36441501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35884266 eV
energy without entropy = -90.37670528 energy(sigma->0) = -90.36479686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3394794E-04 (-0.4911442E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0428962 magnetization
Broyden mixing:
rms(total) = 0.16532E-03 rms(broyden)= 0.16522E-03
rms(prec ) = 0.21608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
7.7108 4.4562 2.5778 2.5778 2.1905 1.8570 0.9965 0.9965 1.1668 1.1668
1.0619 1.0619 0.9181 0.9181 0.9722 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2881.52787233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42649201
PAW double counting = 5736.16224294 -5674.71624939
entropy T*S EENTRO = 0.01786868
eigenvalues EBANDS = -562.37812907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35887661 eV
energy without entropy = -90.37674529 energy(sigma->0) = -90.36483283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1201011E-04 (-0.2786220E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0429600 magnetization
Broyden mixing:
rms(total) = 0.16279E-03 rms(broyden)= 0.16269E-03
rms(prec ) = 0.20858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9584
7.7686 4.7860 2.7295 2.7295 1.9086 1.6782 1.3225 1.3225 1.0050 1.0050
1.1354 1.1354 1.0084 1.0084 0.9316 0.9316 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2881.52071477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42606718
PAW double counting = 5735.75992150 -5674.31385070
entropy T*S EENTRO = 0.01786712
eigenvalues EBANDS = -562.38494952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35888862 eV
energy without entropy = -90.37675574 energy(sigma->0) = -90.36484432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1854891E-05 (-0.6452571E-07)
number of electron 49.9999949 magnetization
augmentation part 2.0429600 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02161936
-Hartree energ DENC = -2881.52262041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42620532
PAW double counting = 5735.78312064 -5674.33705222
entropy T*S EENTRO = 0.01786319
eigenvalues EBANDS = -562.38317754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35889047 eV
energy without entropy = -90.37675366 energy(sigma->0) = -90.36484487
--------------------------------------------------------------------------------------------------------
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 -79.6542 2 -79.6355 3 -79.6647 4 -79.6937 5 -93.1324
6 -93.0659 7 -93.0061 8 -92.6870 9 -39.6865 10 -39.6563
11 -39.6292 12 -39.6083 13 -39.5619 14 -39.6633 15 -39.6054
16 -39.5636 17 -39.6980 18 -43.9661
E-fermi : -5.7469 XC(G=0): -2.6453 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2371 2.00000
2 -24.0114 2.00000
3 -23.6404 2.00000
4 -23.3231 2.00000
5 -14.0483 2.00000
6 -13.4323 2.00000
7 -12.5802 2.00000
8 -11.5443 2.00000
9 -10.4910 2.00000
10 -9.8609 2.00000
11 -9.4434 2.00000
12 -9.3335 2.00000
13 -8.9436 2.00000
14 -8.5848 2.00000
15 -8.5017 2.00000
16 -8.1992 2.00000
17 -7.8197 2.00000
18 -7.5817 2.00000
19 -7.1167 2.00000
20 -6.9116 2.00000
21 -6.8329 2.00000
22 -6.4187 2.00002
23 -6.2866 2.00091
24 -6.1303 2.02070
25 -5.9067 1.97961
26 -0.0220 0.00000
27 0.0870 0.00000
28 0.5897 0.00000
29 0.6367 0.00000
30 0.7159 0.00000
31 1.1926 0.00000
32 1.3561 0.00000
33 1.5168 0.00000
34 1.5829 0.00000
35 1.7809 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2376 2.00000
2 -24.0119 2.00000
3 -23.6408 2.00000
4 -23.3236 2.00000
5 -14.0485 2.00000
6 -13.4326 2.00000
7 -12.5807 2.00000
8 -11.5449 2.00000
9 -10.4904 2.00000
10 -9.8612 2.00000
11 -9.4450 2.00000
12 -9.3346 2.00000
13 -8.9436 2.00000
14 -8.5853 2.00000
15 -8.5012 2.00000
16 -8.1994 2.00000
17 -7.8207 2.00000
18 -7.5822 2.00000
19 -7.1189 2.00000
20 -6.9129 2.00000
21 -6.8343 2.00000
22 -6.4200 2.00002
23 -6.2880 2.00088
24 -6.1257 2.02218
25 -5.9112 1.99070
26 0.0390 0.00000
27 0.1773 0.00000
28 0.5252 0.00000
29 0.6984 0.00000
30 0.7555 0.00000
31 0.9567 0.00000
32 1.2942 0.00000
33 1.4685 0.00000
34 1.6340 0.00000
35 1.7487 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2377 2.00000
2 -24.0119 2.00000
3 -23.6407 2.00000
4 -23.3236 2.00000
5 -14.0478 2.00000
6 -13.4323 2.00000
7 -12.5828 2.00000
8 -11.5451 2.00000
9 -10.4876 2.00000
10 -9.8604 2.00000
11 -9.4432 2.00000
12 -9.3386 2.00000
13 -8.9430 2.00000
14 -8.5849 2.00000
15 -8.5059 2.00000
16 -8.2007 2.00000
17 -7.8221 2.00000
18 -7.5811 2.00000
19 -7.1175 2.00000
20 -6.9099 2.00000
21 -6.8298 2.00000
22 -6.4242 2.00002
23 -6.2860 2.00093
24 -6.1308 2.02057
25 -5.9007 1.96343
26 -0.0347 0.00000
27 0.1297 0.00000
28 0.5059 0.00000
29 0.6433 0.00000
30 0.9841 0.00000
31 1.0044 0.00000
32 1.1231 0.00000
33 1.5404 0.00000
34 1.5886 0.00000
35 1.6698 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2377 2.00000
2 -24.0119 2.00000
3 -23.6407 2.00000
4 -23.3235 2.00000
5 -14.0486 2.00000
6 -13.4324 2.00000
7 -12.5807 2.00000
8 -11.5451 2.00000
9 -10.4908 2.00000
10 -9.8616 2.00000
11 -9.4449 2.00000
12 -9.3334 2.00000
13 -8.9437 2.00000
14 -8.5848 2.00000
15 -8.5020 2.00000
16 -8.1996 2.00000
17 -7.8209 2.00000
18 -7.5826 2.00000
19 -7.1193 2.00000
20 -6.9094 2.00000
21 -6.8340 2.00000
22 -6.4204 2.00002
23 -6.2874 2.00090
24 -6.1309 2.02052
25 -5.9081 1.98302
26 0.0491 0.00000
27 0.1631 0.00000
28 0.5030 0.00000
29 0.6870 0.00000
30 0.7160 0.00000
31 1.0681 0.00000
32 1.2475 0.00000
33 1.4873 0.00000
34 1.6137 0.00000
35 1.6987 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2376 2.00000
2 -24.0119 2.00000
3 -23.6408 2.00000
4 -23.3235 2.00000
5 -14.0478 2.00000
6 -13.4323 2.00000
7 -12.5829 2.00000
8 -11.5449 2.00000
9 -10.4867 2.00000
10 -9.8603 2.00000
11 -9.4443 2.00000
12 -9.3392 2.00000
13 -8.9424 2.00000
14 -8.5848 2.00000
15 -8.5051 2.00000
16 -8.2003 2.00000
17 -7.8226 2.00000
18 -7.5809 2.00000
19 -7.1186 2.00000
20 -6.9110 2.00000
21 -6.8303 2.00000
22 -6.4246 2.00002
23 -6.2869 2.00091
24 -6.1251 2.02238
25 -5.9047 1.97435
26 0.0013 0.00000
27 0.2042 0.00000
28 0.5774 0.00000
29 0.6622 0.00000
30 0.8393 0.00000
31 1.0730 0.00000
32 1.1875 0.00000
33 1.3422 0.00000
34 1.5219 0.00000
35 1.5990 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2375 2.00000
2 -24.0119 2.00000
3 -23.6407 2.00000
4 -23.3237 2.00000
5 -14.0479 2.00000
6 -13.4321 2.00000
7 -12.5829 2.00000
8 -11.5453 2.00000
9 -10.4871 2.00000
10 -9.8609 2.00000
11 -9.4441 2.00000
12 -9.3380 2.00000
13 -8.9425 2.00000
14 -8.5842 2.00000
15 -8.5059 2.00000
16 -8.2004 2.00000
17 -7.8227 2.00000
18 -7.5813 2.00000
19 -7.1190 2.00000
20 -6.9073 2.00000
21 -6.8300 2.00000
22 -6.4251 2.00002
23 -6.2863 2.00092
24 -6.1305 2.02066
25 -5.9010 1.96407
26 0.0284 0.00000
27 0.1867 0.00000
28 0.4752 0.00000
29 0.6875 0.00000
30 0.8360 0.00000
31 1.0385 0.00000
32 1.2097 0.00000
33 1.4107 0.00000
34 1.5357 0.00000
35 1.7008 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2377 2.00000
2 -24.0119 2.00000
3 -23.6407 2.00000
4 -23.3236 2.00000
5 -14.0485 2.00000
6 -13.4325 2.00000
7 -12.5808 2.00000
8 -11.5450 2.00000
9 -10.4899 2.00000
10 -9.8615 2.00000
11 -9.4459 2.00000
12 -9.3339 2.00000
13 -8.9431 2.00000
14 -8.5847 2.00000
15 -8.5010 2.00000
16 -8.1993 2.00000
17 -7.8215 2.00000
18 -7.5824 2.00000
19 -7.1208 2.00000
20 -6.9103 2.00000
21 -6.8343 2.00000
22 -6.4210 2.00002
23 -6.2881 2.00088
24 -6.1254 2.02229
25 -5.9117 1.99190
26 0.0666 0.00000
27 0.2535 0.00000
28 0.5809 0.00000
29 0.6536 0.00000
30 0.8438 0.00000
31 0.9736 0.00000
32 1.2166 0.00000
33 1.3329 0.00000
34 1.4744 0.00000
35 1.6868 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2373 2.00000
2 -24.0114 2.00000
3 -23.6403 2.00000
4 -23.3233 2.00000
5 -14.0477 2.00000
6 -13.4320 2.00000
7 -12.5827 2.00000
8 -11.5447 2.00000
9 -10.4860 2.00000
10 -9.8605 2.00000
11 -9.4449 2.00000
12 -9.3383 2.00000
13 -8.9416 2.00000
14 -8.5837 2.00000
15 -8.5046 2.00000
16 -8.1998 2.00000
17 -7.8228 2.00000
18 -7.5804 2.00000
19 -7.1200 2.00000
20 -6.9080 2.00000
21 -6.8295 2.00000
22 -6.4252 2.00002
23 -6.2864 2.00092
24 -6.1244 2.02260
25 -5.9044 1.97362
26 0.0524 0.00000
27 0.2485 0.00000
28 0.5714 0.00000
29 0.6044 0.00000
30 0.9365 0.00000
31 1.1262 0.00000
32 1.1889 0.00000
33 1.3424 0.00000
34 1.4953 0.00000
35 1.6712 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
13.673 -16.752 -0.048 -0.021 0.006 0.060 0.027 -0.007
-16.752 20.556 0.061 0.027 -0.008 -0.077 -0.034 0.010
-0.048 0.061 -10.246 0.012 -0.037 12.656 -0.016 0.049
-0.021 0.027 0.012 -10.245 0.061 -0.016 12.655 -0.081
0.006 -0.008 -0.037 0.061 -10.336 0.049 -0.081 12.776
0.060 -0.077 12.656 -0.016 0.049 -15.553 0.021 -0.066
0.027 -0.034 -0.016 12.655 -0.081 0.021 -15.551 0.109
-0.007 0.010 0.049 -0.081 12.776 -0.066 0.109 -15.714
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.167 0.073 -0.020 0.067 0.030 -0.008
0.570 0.140 0.155 0.069 -0.019 0.031 0.014 -0.004
0.167 0.155 2.274 -0.023 0.073 0.285 -0.016 0.051
0.073 0.069 -0.023 2.286 -0.120 -0.016 0.286 -0.083
-0.020 -0.019 0.073 -0.120 2.449 0.051 -0.083 0.407
0.067 0.031 0.285 -0.016 0.051 0.040 -0.005 0.014
0.030 0.014 -0.016 0.286 -0.083 -0.005 0.041 -0.023
-0.008 -0.004 0.051 -0.083 0.407 0.014 -0.023 0.076
------------------------ 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 -29.09229 1071.81239 -131.70058 -54.38023 -40.93370 -589.05423
Hartree 733.19116 1462.67832 685.66469 -59.09241 -28.76570 -434.57524
E(xc) -204.33534 -203.38283 -204.44952 0.10396 0.02672 -0.26058
Local -1290.10627 -3078.71158 -1149.70046 122.14705 70.98262 1015.41291
n-local 17.25024 16.59451 15.82231 0.36176 -0.49657 -0.23085
augment 7.56214 5.99198 8.22657 -0.64863 -0.04550 0.23979
Kinetic 754.86475 714.51339 766.03179 -8.51548 -1.33495 7.92378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1325637 -2.9707757 -2.5721344 -0.0239955 -0.5670785 -0.5444141
in kB -5.0189225 -4.7597094 -4.1210155 -0.0384450 -0.9085604 -0.8722479
external PRESSURE = -4.6332158 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
-----------------------------------------------------------------------------------------------
-.362E+02 0.190E+03 0.619E+02 0.386E+02 -.210E+03 -.706E+02 -.244E+01 0.195E+02 0.874E+01 -.378E-04 -.623E-03 0.175E-03
-.535E+02 -.429E+02 0.135E+03 0.462E+02 0.388E+02 -.148E+03 0.726E+01 0.404E+01 0.130E+02 0.286E-03 0.107E-03 -.392E-04
0.186E+02 0.533E+02 -.139E+03 -.563E+01 -.551E+02 0.148E+03 -.130E+02 0.176E+01 -.909E+01 -.231E-04 -.224E-03 0.329E-03
0.102E+03 -.143E+03 0.415E+02 -.123E+03 0.136E+03 -.706E+02 0.218E+02 0.793E+01 0.291E+02 -.182E-03 0.492E-03 0.121E-03
0.116E+03 0.135E+03 -.557E+01 -.118E+03 -.137E+03 0.539E+01 0.270E+01 0.216E+01 0.257E+00 -.194E-03 -.217E-03 0.215E-03
-.165E+03 0.634E+02 0.238E+02 0.169E+03 -.639E+02 -.235E+02 -.356E+01 0.566E+00 -.308E+00 0.492E-03 -.698E-03 0.261E-03
0.841E+02 -.362E+02 -.150E+03 -.858E+02 0.379E+02 0.153E+03 0.165E+01 -.193E+01 -.259E+01 -.395E-04 0.230E-03 -.368E-04
-.281E+02 -.145E+03 0.463E+02 0.279E+02 0.148E+03 -.468E+02 0.272E+00 -.361E+01 0.422E+00 -.275E-04 0.965E-03 0.465E-04
0.112E+02 0.423E+02 -.266E+02 -.113E+02 -.449E+02 0.285E+02 0.139E+00 0.257E+01 -.184E+01 -.254E-04 -.695E-04 0.222E-04
0.447E+02 0.137E+02 0.276E+02 -.472E+02 -.135E+02 -.296E+02 0.246E+01 -.172E+00 0.196E+01 -.396E-04 -.442E-04 0.274E-04
-.334E+02 0.257E+02 0.348E+02 0.349E+02 -.272E+02 -.372E+02 -.152E+01 0.152E+01 0.239E+01 0.716E-04 -.113E-03 -.385E-04
-.430E+02 0.151E+01 -.310E+02 0.449E+02 -.103E+01 0.335E+02 -.183E+01 -.508E+00 -.251E+01 0.902E-04 -.399E-04 0.769E-04
0.485E+02 0.885E+00 -.205E+02 -.517E+02 -.133E+01 0.210E+02 0.312E+01 0.409E+00 -.471E+00 -.415E-04 -.780E-05 0.287E-04
-.119E+02 -.150E+02 -.469E+02 0.134E+02 0.158E+02 0.495E+02 -.155E+01 -.792E+00 -.262E+01 0.103E-04 0.293E-04 0.446E-04
0.284E+02 -.254E+02 0.243E+02 -.314E+02 0.262E+02 -.248E+02 0.304E+01 -.797E+00 0.459E+00 -.225E-04 0.119E-03 0.669E-05
-.245E+02 -.258E+02 0.307E+02 0.263E+02 0.270E+02 -.330E+02 -.180E+01 -.125E+01 0.221E+01 0.252E-04 0.115E-03 -.399E-04
-.249E+02 -.289E+02 -.242E+02 0.258E+02 0.299E+02 0.268E+02 -.101E+01 -.106E+01 -.262E+01 -.461E-05 0.111E-03 0.468E-04
-.435E+02 -.874E+02 -.182E+02 0.481E+02 0.935E+02 0.192E+02 -.476E+01 -.646E+01 -.110E+01 -.124E-03 -.961E-04 -.119E-04
-----------------------------------------------------------------------------------------------
-.110E+02 -.239E+02 -.354E+02 -.213E-13 -.711E-13 0.639E-13 0.110E+02 0.239E+02 0.354E+02 0.213E-03 0.353E-04 0.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68312 2.36298 4.75674 -0.022647 0.012928 0.027730
5.43623 4.74673 3.74375 -0.048175 0.010725 -0.022501
3.31805 3.75984 6.61532 0.010490 -0.027828 -0.011237
2.80666 6.34708 6.00304 0.190254 0.519648 -0.038085
3.29651 2.44042 5.63536 -0.029220 0.077103 0.073775
5.95778 3.30680 4.31767 -0.029890 0.034661 -0.012146
2.66824 5.17288 7.14732 -0.055770 -0.183508 0.176671
5.28830 6.38328 3.80295 0.091921 0.092622 -0.041079
3.23080 1.22668 6.49358 0.010533 -0.015292 -0.028025
2.13044 2.52072 4.70975 0.030150 -0.016410 -0.003198
6.66362 2.60284 3.21857 0.027760 -0.041810 0.022361
6.82763 3.54625 5.50411 0.026675 -0.028779 -0.002177
1.21250 4.97040 7.37164 0.006217 -0.038724 0.037631
3.40373 5.56060 8.38574 -0.034507 -0.005812 -0.017321
3.87031 6.77249 3.57417 0.055471 0.000050 -0.038046
6.14914 6.97997 2.74493 0.041878 0.017130 -0.060930
5.76625 6.91110 5.12494 -0.080578 -0.036149 -0.020493
3.39155 7.11411 6.16100 -0.190560 -0.370554 -0.042931
-----------------------------------------------------------------------------------
total drift: -0.010780 -0.021593 0.011151
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3588904703 eV
energy without entropy= -90.3767536595 energy(sigma->0) = -90.36484487
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.970 0.005 4.213
2 1.232 2.982 0.005 4.218
3 1.234 2.977 0.004 4.216
4 1.244 2.949 0.010 4.203
5 0.671 0.955 0.306 1.932
6 0.671 0.958 0.309 1.939
7 0.673 0.964 0.304 1.942
8 0.687 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 160.398
User time (sec): 159.531
System time (sec): 0.868
Elapsed time (sec): 160.764
Maximum memory used (kb): 889112.
Average memory used (kb): N/A
Minor page faults: 164160
Major page faults: 0
Voluntary context switches: 4683