iterations/neb0_image03_iter168_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 04:19:35
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 0.460 0.260 0.493- 5 1.64 6 1.64
2 0.529 0.493 0.374- 6 1.64 8 1.65
3 0.309 0.350 0.699- 5 1.64 7 1.65
4 0.325 0.608 0.616- 18 0.97 7 1.67
5 0.325 0.236 0.583- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.582 0.350 0.432- 11 1.49 12 1.50 2 1.64 1 1.64
7 0.262 0.505 0.731- 14 1.48 13 1.49 3 1.65 4 1.67
8 0.557 0.655 0.365- 15 1.48 17 1.48 16 1.49 2 1.65
9 0.338 0.102 0.648- 5 1.49
10 0.207 0.240 0.492- 5 1.49
11 0.640 0.272 0.319- 6 1.49
12 0.684 0.374 0.539- 6 1.50
13 0.114 0.516 0.727- 7 1.49
14 0.321 0.538 0.864- 7 1.48
15 0.431 0.724 0.328- 8 1.48
16 0.660 0.681 0.260- 8 1.49
17 0.607 0.708 0.494- 8 1.48
18 0.260 0.662 0.567- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459903910 0.259856510 0.493463860
0.528794600 0.492944010 0.373531400
0.308782240 0.349638330 0.699165520
0.324843050 0.608278120 0.616191200
0.324894210 0.235617510 0.582928560
0.582456930 0.349813090 0.432056880
0.262378350 0.504865940 0.731277840
0.556736920 0.655364170 0.364653330
0.338118620 0.102382050 0.648464410
0.206502850 0.239731540 0.491845630
0.640309580 0.271940620 0.319286040
0.684131210 0.374385090 0.539311600
0.113822090 0.516309400 0.726677490
0.320622780 0.537679790 0.863711550
0.430787090 0.723548720 0.327674600
0.659504450 0.680739710 0.259961630
0.607392650 0.707603080 0.494003270
0.260104680 0.661820400 0.566853000
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)
0.45990391 0.25985651 0.49346386
0.52879460 0.49294401 0.37353140
0.30878224 0.34963833 0.69916552
0.32484305 0.60827812 0.61619120
0.32489421 0.23561751 0.58292856
0.58245693 0.34981309 0.43205688
0.26237835 0.50486594 0.73127784
0.55673692 0.65536417 0.36465333
0.33811862 0.10238205 0.64846441
0.20650285 0.23973154 0.49184563
0.64030958 0.27194062 0.31928604
0.68413121 0.37438509 0.53931160
0.11382209 0.51630940 0.72667749
0.32062278 0.53767979 0.86371155
0.43078709 0.72354872 0.32767460
0.65950445 0.68073971 0.25996163
0.60739265 0.70760308 0.49400327
0.26010468 0.66182040 0.56685300
position of ions in cartesian coordinates (Angst):
4.59903910 2.59856510 4.93463860
5.28794600 4.92944010 3.73531400
3.08782240 3.49638330 6.99165520
3.24843050 6.08278120 6.16191200
3.24894210 2.35617510 5.82928560
5.82456930 3.49813090 4.32056880
2.62378350 5.04865940 7.31277840
5.56736920 6.55364170 3.64653330
3.38118620 1.02382050 6.48464410
2.06502850 2.39731540 4.91845630
6.40309580 2.71940620 3.19286040
6.84131210 3.74385090 5.39311600
1.13822090 5.16309400 7.26677490
3.20622780 5.37679790 8.63711550
4.30787090 7.23548720 3.27674600
6.59504450 6.80739710 2.59961630
6.07392650 7.07603080 4.94003270
2.60104680 6.61820400 5.66853000
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4061 (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) : 0.3641424E+03 (-0.1432085E+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 = 883.27632629
-Hartree energ DENC = -2678.37063823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79923569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00381810
eigenvalues EBANDS = -273.28350473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.14241891 eV
energy without entropy = 364.14623701 energy(sigma->0) = 364.14369161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3640624E+03 (-0.3538413E+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 = 883.27632629
-Hartree energ DENC = -2678.37063823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79923569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00387200
eigenvalues EBANDS = -637.35354613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.08006762 eV
energy without entropy = 0.07619561 energy(sigma->0) = 0.07877695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9624913E+02 (-0.9594665E+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 = 883.27632629
-Hartree energ DENC = -2678.37063823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79923569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02310978
eigenvalues EBANDS = -733.62191279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.16906126 eV
energy without entropy = -96.19217105 energy(sigma->0) = -96.17676453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4079541E+01 (-0.4069484E+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 = 883.27632629
-Hartree energ DENC = -2678.37063823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79923569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02579933
eigenvalues EBANDS = -737.70414302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24860196 eV
energy without entropy = -100.27440128 energy(sigma->0) = -100.25720173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8026470E-01 (-0.8023185E-01)
number of electron 50.0000126 magnetization
augmentation part 2.6695761 magnetization
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.27320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2678.37063823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79923569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02544660
eigenvalues EBANDS = -737.78405499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32886666 eV
energy without entropy = -100.35431326 energy(sigma->0) = -100.33734886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8614769E+01 (-0.3094889E+01)
number of electron 50.0000109 magnetization
augmentation part 2.1089560 magnetization
Broyden mixing:
rms(total) = 0.11669E+01 rms(broyden)= 0.11665E+01
rms(prec ) = 0.13024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2781.78789209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54270456
PAW double counting = 3100.35224160 -3038.76242807
entropy T*S EENTRO = 0.03228634
eigenvalues EBANDS = -631.00248725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71409743 eV
energy without entropy = -91.74638377 energy(sigma->0) = -91.72485954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8381465E+00 (-0.1833127E+00)
number of electron 50.0000107 magnetization
augmentation part 2.0214420 magnetization
Broyden mixing:
rms(total) = 0.48407E+00 rms(broyden)= 0.48400E+00
rms(prec ) = 0.59287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
1.1368 1.3907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2808.70996519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65062832
PAW double counting = 4720.26545407 -4658.78701802
entropy T*S EENTRO = 0.03329628
eigenvalues EBANDS = -605.23982391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87595096 eV
energy without entropy = -90.90924724 energy(sigma->0) = -90.88704972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3972702E+00 (-0.5494901E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0430116 magnetization
Broyden mixing:
rms(total) = 0.16943E+00 rms(broyden)= 0.16941E+00
rms(prec ) = 0.23534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
2.1655 1.1052 1.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2824.28280763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89956264
PAW double counting = 5436.16160128 -5374.68562527
entropy T*S EENTRO = 0.02853737
eigenvalues EBANDS = -590.51142669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47868081 eV
energy without entropy = -90.50721817 energy(sigma->0) = -90.48819326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9919578E-01 (-0.1262373E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0473301 magnetization
Broyden mixing:
rms(total) = 0.45254E-01 rms(broyden)= 0.45225E-01
rms(prec ) = 0.93246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.3499 1.1351 1.1351 1.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2840.19389851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90541882
PAW double counting = 5722.04110089 -5660.61726817
entropy T*S EENTRO = 0.02321314
eigenvalues EBANDS = -575.44952868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37948503 eV
energy without entropy = -90.40269817 energy(sigma->0) = -90.38722274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8377831E-02 (-0.5790838E-02)
number of electron 50.0000106 magnetization
augmentation part 2.0367672 magnetization
Broyden mixing:
rms(total) = 0.37168E-01 rms(broyden)= 0.37149E-01
rms(prec ) = 0.65676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
2.0412 2.0412 0.9615 1.1776 1.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2848.03910392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24816411
PAW double counting = 5759.14781413 -5697.73897696
entropy T*S EENTRO = 0.01996755
eigenvalues EBANDS = -567.92044959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37110720 eV
energy without entropy = -90.39107475 energy(sigma->0) = -90.37776305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3713559E-02 (-0.1666118E-02)
number of electron 50.0000106 magnetization
augmentation part 2.0442346 magnetization
Broyden mixing:
rms(total) = 0.16351E-01 rms(broyden)= 0.16338E-01
rms(prec ) = 0.40712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
2.5841 2.1269 0.9887 1.1412 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2849.13785182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18162841
PAW double counting = 5698.92334303 -5637.47352701
entropy T*S EENTRO = 0.01949313
eigenvalues EBANDS = -566.79938397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37482076 eV
energy without entropy = -90.39431388 energy(sigma->0) = -90.38131847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9038150E-03 (-0.6694917E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0427040 magnetization
Broyden mixing:
rms(total) = 0.15198E-01 rms(broyden)= 0.15193E-01
rms(prec ) = 0.28237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.8074 2.4966 0.8973 1.1540 1.1540 1.0845 1.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2853.18555330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33088291
PAW double counting = 5713.35837620 -5651.90867048
entropy T*S EENTRO = 0.01770488
eigenvalues EBANDS = -562.89994226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37572457 eV
energy without entropy = -90.39342945 energy(sigma->0) = -90.38162620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3311866E-02 (-0.8588708E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0384525 magnetization
Broyden mixing:
rms(total) = 0.11321E-01 rms(broyden)= 0.11309E-01
rms(prec ) = 0.19659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.9596 2.5288 1.3949 1.1715 1.1715 0.9507 0.9952 0.9952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2854.86378672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35680426
PAW double counting = 5706.04878651 -5644.59688685
entropy T*S EENTRO = 0.01595588
eigenvalues EBANDS = -561.25138699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37903644 eV
energy without entropy = -90.39499232 energy(sigma->0) = -90.38435506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3363560E-02 (-0.2075925E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0398301 magnetization
Broyden mixing:
rms(total) = 0.85344E-02 rms(broyden)= 0.85327E-02
rms(prec ) = 0.13274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6574
3.9128 2.4114 2.4114 1.1866 1.1866 0.9855 0.9134 0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2855.56354907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35721138
PAW double counting = 5702.89963185 -5641.43879478
entropy T*S EENTRO = 0.01529460
eigenvalues EBANDS = -560.56367146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38240000 eV
energy without entropy = -90.39769460 energy(sigma->0) = -90.38749820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2140245E-02 (-0.6636376E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0396901 magnetization
Broyden mixing:
rms(total) = 0.40468E-02 rms(broyden)= 0.40453E-02
rms(prec ) = 0.71604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7977
5.3970 2.7349 2.2414 1.3205 1.1716 1.1716 0.9524 0.9524 1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2856.27541820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37223855
PAW double counting = 5703.22842947 -5641.76905891
entropy T*S EENTRO = 0.01503296
eigenvalues EBANDS = -559.86724159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38454024 eV
energy without entropy = -90.39957320 energy(sigma->0) = -90.38955123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1934072E-02 (-0.5724762E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0407213 magnetization
Broyden mixing:
rms(total) = 0.25341E-02 rms(broyden)= 0.25305E-02
rms(prec ) = 0.42967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7942
5.8470 2.8373 2.3103 1.0285 1.0285 1.2243 1.2243 1.3370 1.1208 0.8893
0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2856.17421974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35400252
PAW double counting = 5701.05276165 -5639.59128440
entropy T*S EENTRO = 0.01502828
eigenvalues EBANDS = -559.95424011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38647432 eV
energy without entropy = -90.40150260 energy(sigma->0) = -90.39148374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1093637E-02 (-0.1051986E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0407070 magnetization
Broyden mixing:
rms(total) = 0.15175E-02 rms(broyden)= 0.15172E-02
rms(prec ) = 0.25006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9184
6.4832 3.1761 2.4306 2.1948 1.4740 1.0444 1.0444 1.1595 1.1595 0.9329
0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2856.22507760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35332378
PAW double counting = 5703.01304763 -5641.55213476
entropy T*S EENTRO = 0.01489446
eigenvalues EBANDS = -559.90309895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38756795 eV
energy without entropy = -90.40246241 energy(sigma->0) = -90.39253277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6795994E-03 (-0.1728676E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0404337 magnetization
Broyden mixing:
rms(total) = 0.11559E-02 rms(broyden)= 0.11547E-02
rms(prec ) = 0.16045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9113
6.8612 3.6601 2.5432 2.1160 1.1178 1.1178 1.0527 1.0527 1.1662 1.1662
1.1506 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2856.22326999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35166847
PAW double counting = 5704.25215054 -5642.79182159
entropy T*S EENTRO = 0.01480897
eigenvalues EBANDS = -559.90326143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38824755 eV
energy without entropy = -90.40305652 energy(sigma->0) = -90.39318387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1016786E-03 (-0.2293794E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0404733 magnetization
Broyden mixing:
rms(total) = 0.41257E-03 rms(broyden)= 0.41203E-03
rms(prec ) = 0.70987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9507
7.3557 3.9747 2.5535 2.3456 1.2189 1.2189 1.0705 1.0705 1.1781 1.1781
1.2527 1.0494 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2856.20528224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35070714
PAW double counting = 5704.56287959 -5643.10274579
entropy T*S EENTRO = 0.01485142
eigenvalues EBANDS = -559.92023683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38834923 eV
energy without entropy = -90.40320065 energy(sigma->0) = -90.39329970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1065893E-03 (-0.1896585E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0404270 magnetization
Broyden mixing:
rms(total) = 0.49672E-03 rms(broyden)= 0.49654E-03
rms(prec ) = 0.67983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9656
7.5330 4.3597 2.7339 2.4100 1.8185 1.1153 1.1153 1.0045 1.0045 1.2508
1.1729 1.1729 0.9286 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2856.20833042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35075081
PAW double counting = 5704.34478749 -5642.88478762
entropy T*S EENTRO = 0.01483849
eigenvalues EBANDS = -559.91719206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38845582 eV
energy without entropy = -90.40329431 energy(sigma->0) = -90.39340198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4515476E-04 (-0.6917475E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0403827 magnetization
Broyden mixing:
rms(total) = 0.30432E-03 rms(broyden)= 0.30421E-03
rms(prec ) = 0.42329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9918
7.8455 4.5910 2.7188 2.2436 2.1350 1.3098 1.3098 1.0526 1.0526 1.4020
1.1807 1.1807 0.9933 0.9933 0.9301 0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2856.20771508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35100926
PAW double counting = 5704.12572603 -5642.66572620
entropy T*S EENTRO = 0.01481207
eigenvalues EBANDS = -559.91808454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38850097 eV
energy without entropy = -90.40331305 energy(sigma->0) = -90.39343833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2288643E-04 (-0.1550565E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0403850 magnetization
Broyden mixing:
rms(total) = 0.69155E-03 rms(broyden)= 0.69113E-03
rms(prec ) = 0.88133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
7.9139 4.7405 2.6693 2.2957 1.8541 1.7893 1.1481 1.1481 1.3267 1.1492
1.1492 1.0054 1.0054 0.9158 0.9154 0.9154 0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2856.19916305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35081401
PAW double counting = 5703.80990597 -5642.34972018
entropy T*S EENTRO = 0.01477712
eigenvalues EBANDS = -559.92661520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38852386 eV
energy without entropy = -90.40330098 energy(sigma->0) = -90.39344957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3053899E-05 (-0.3171214E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0403850 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.27632629
-Hartree energ DENC = -2856.19418697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35053286
PAW double counting = 5703.69637660 -5642.23615195
entropy T*S EENTRO = 0.01479461
eigenvalues EBANDS = -559.93136954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38852691 eV
energy without entropy = -90.40332152 energy(sigma->0) = -90.39345845
--------------------------------------------------------------------------------------------------------
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 -79.5981 2 -79.5216 3 -79.6544 4 -79.6921 5 -93.0476
6 -93.0007 7 -93.0983 8 -92.5959 9 -39.5723 10 -39.5291
11 -39.4913 12 -39.5091 13 -39.7641 14 -39.6993 15 -39.7124
16 -39.5311 17 -39.5500 18 -44.0064
E-fermi : -5.6806 XC(G=0): -2.6582 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2115 2.00000
2 -23.9206 2.00000
3 -23.6072 2.00000
4 -23.2676 2.00000
5 -14.0286 2.00000
6 -13.2997 2.00000
7 -12.4720 2.00000
8 -11.4837 2.00000
9 -10.4398 2.00000
10 -9.9482 2.00000
11 -9.3640 2.00000
12 -9.1885 2.00000
13 -8.9760 2.00000
14 -8.7274 2.00000
15 -8.2081 2.00000
16 -8.0606 2.00000
17 -7.7918 2.00000
18 -7.5160 2.00000
19 -7.2359 2.00000
20 -6.9478 2.00000
21 -6.6521 2.00000
22 -6.3674 2.00001
23 -6.2881 2.00015
24 -6.1077 2.01007
25 -5.8436 1.98752
26 -0.0933 0.00000
27 0.2360 0.00000
28 0.5275 0.00000
29 0.6729 0.00000
30 0.7252 0.00000
31 1.1578 0.00000
32 1.4464 0.00000
33 1.5135 0.00000
34 1.6560 0.00000
35 1.6747 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2119 2.00000
2 -23.9211 2.00000
3 -23.6077 2.00000
4 -23.2681 2.00000
5 -14.0288 2.00000
6 -13.3001 2.00000
7 -12.4724 2.00000
8 -11.4842 2.00000
9 -10.4385 2.00000
10 -9.9496 2.00000
11 -9.3660 2.00000
12 -9.1884 2.00000
13 -8.9750 2.00000
14 -8.7283 2.00000
15 -8.2088 2.00000
16 -8.0610 2.00000
17 -7.7925 2.00000
18 -7.5161 2.00000
19 -7.2376 2.00000
20 -6.9490 2.00000
21 -6.6529 2.00000
22 -6.3695 2.00001
23 -6.2890 2.00015
24 -6.1047 2.01063
25 -5.8481 1.99809
26 0.0424 0.00000
27 0.2927 0.00000
28 0.5073 0.00000
29 0.6089 0.00000
30 0.7373 0.00000
31 0.9592 0.00000
32 1.2999 0.00000
33 1.4331 0.00000
34 1.6608 0.00000
35 1.7478 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2120 2.00000
2 -23.9212 2.00000
3 -23.6077 2.00000
4 -23.2681 2.00000
5 -14.0284 2.00000
6 -13.3000 2.00000
7 -12.4735 2.00000
8 -11.4844 2.00000
9 -10.4367 2.00000
10 -9.9492 2.00000
11 -9.3668 2.00000
12 -9.1918 2.00000
13 -8.9740 2.00000
14 -8.7253 2.00000
15 -8.2091 2.00000
16 -8.0631 2.00000
17 -7.7949 2.00000
18 -7.5173 2.00000
19 -7.2352 2.00000
20 -6.9512 2.00000
21 -6.6505 2.00000
22 -6.3679 2.00001
23 -6.2845 2.00017
24 -6.1114 2.00942
25 -5.8413 1.98205
26 -0.0564 0.00000
27 0.2752 0.00000
28 0.4800 0.00000
29 0.6793 0.00000
30 0.9175 0.00000
31 1.0424 0.00000
32 1.1168 0.00000
33 1.5544 0.00000
34 1.6410 0.00000
35 1.7035 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -23.9211 2.00000
3 -23.6077 2.00000
4 -23.2680 2.00000
5 -14.0289 2.00000
6 -13.2997 2.00000
7 -12.4726 2.00000
8 -11.4843 2.00000
9 -10.4396 2.00000
10 -9.9487 2.00000
11 -9.3650 2.00000
12 -9.1896 2.00000
13 -8.9745 2.00000
14 -8.7296 2.00000
15 -8.2059 2.00000
16 -8.0634 2.00000
17 -7.7923 2.00000
18 -7.5165 2.00000
19 -7.2383 2.00000
20 -6.9481 2.00000
21 -6.6512 2.00000
22 -6.3681 2.00001
23 -6.2895 2.00015
24 -6.1086 2.00990
25 -5.8444 1.98948
26 -0.0488 0.00000
27 0.2504 0.00000
28 0.5145 0.00000
29 0.6882 0.00000
30 0.7519 0.00000
31 1.0969 0.00000
32 1.2819 0.00000
33 1.4885 0.00000
34 1.5281 0.00000
35 1.7492 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2119 2.00000
2 -23.9211 2.00000
3 -23.6077 2.00000
4 -23.2681 2.00000
5 -14.0284 2.00000
6 -13.2999 2.00000
7 -12.4735 2.00000
8 -11.4846 2.00000
9 -10.4351 2.00000
10 -9.9501 2.00000
11 -9.3684 2.00000
12 -9.1911 2.00000
13 -8.9725 2.00000
14 -8.7257 2.00000
15 -8.2092 2.00000
16 -8.0632 2.00000
17 -7.7950 2.00000
18 -7.5168 2.00000
19 -7.2360 2.00000
20 -6.9516 2.00000
21 -6.6504 2.00000
22 -6.3689 2.00001
23 -6.2849 2.00017
24 -6.1075 2.01011
25 -5.8451 1.99117
26 0.0575 0.00000
27 0.3178 0.00000
28 0.5674 0.00000
29 0.5889 0.00000
30 0.8191 0.00000
31 1.0383 0.00000
32 1.1651 0.00000
33 1.3596 0.00000
34 1.4575 0.00000
35 1.6766 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2119 2.00000
2 -23.9210 2.00000
3 -23.6078 2.00000
4 -23.2681 2.00000
5 -14.0285 2.00000
6 -13.2997 2.00000
7 -12.4737 2.00000
8 -11.4845 2.00000
9 -10.4362 2.00000
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12 -9.1924 2.00000
13 -8.9718 2.00000
14 -8.7270 2.00000
15 -8.2062 2.00000
16 -8.0654 2.00000
17 -7.7947 2.00000
18 -7.5172 2.00000
19 -7.2368 2.00000
20 -6.9506 2.00000
21 -6.6490 2.00000
22 -6.3680 2.00001
23 -6.2854 2.00016
24 -6.1115 2.00941
25 -5.8413 1.98189
26 -0.0465 0.00000
27 0.2861 0.00000
28 0.5394 0.00000
29 0.7116 0.00000
30 0.8351 0.00000
31 1.0649 0.00000
32 1.2621 0.00000
33 1.3974 0.00000
34 1.5451 0.00000
35 1.6247 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2119 2.00000
2 -23.9211 2.00000
3 -23.6076 2.00000
4 -23.2681 2.00000
5 -14.0289 2.00000
6 -13.2998 2.00000
7 -12.4727 2.00000
8 -11.4843 2.00000
9 -10.4381 2.00000
10 -9.9496 2.00000
11 -9.3664 2.00000
12 -9.1890 2.00000
13 -8.9730 2.00000
14 -8.7298 2.00000
15 -8.2061 2.00000
16 -8.0634 2.00000
17 -7.7923 2.00000
18 -7.5158 2.00000
19 -7.2392 2.00000
20 -6.9485 2.00000
21 -6.6515 2.00000
22 -6.3695 2.00001
23 -6.2897 2.00014
24 -6.1046 2.01065
25 -5.8482 1.99825
26 0.0456 0.00000
27 0.3038 0.00000
28 0.5470 0.00000
29 0.6547 0.00000
30 0.8222 0.00000
31 1.0104 0.00000
32 1.2311 0.00000
33 1.3965 0.00000
34 1.4799 0.00000
35 1.6694 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2115 2.00000
2 -23.9207 2.00000
3 -23.6073 2.00000
4 -23.2677 2.00000
5 -14.0284 2.00000
6 -13.2994 2.00000
7 -12.4735 2.00000
8 -11.4842 2.00000
9 -10.4344 2.00000
10 -9.9499 2.00000
11 -9.3685 2.00000
12 -9.1914 2.00000
13 -8.9702 2.00000
14 -8.7268 2.00000
15 -8.2058 2.00000
16 -8.0650 2.00000
17 -7.7945 2.00000
18 -7.5159 2.00000
19 -7.2373 2.00000
20 -6.9505 2.00000
21 -6.6485 2.00000
22 -6.3686 2.00001
23 -6.2852 2.00016
24 -6.1070 2.01019
25 -5.8445 1.98984
26 0.0517 0.00000
27 0.3256 0.00000
28 0.5909 0.00000
29 0.6120 0.00000
30 0.9177 0.00000
31 1.0927 0.00000
32 1.2072 0.00000
33 1.3750 0.00000
34 1.3911 0.00000
35 1.7052 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
13.668 -16.746 -0.032 -0.014 0.007 0.041 0.018 -0.008
-16.746 20.547 0.041 0.018 -0.008 -0.052 -0.022 0.010
-0.032 0.041 -10.232 0.026 -0.049 12.636 -0.035 0.065
-0.014 0.018 0.026 -10.239 0.067 -0.035 12.645 -0.090
0.007 -0.008 -0.049 0.067 -10.314 0.065 -0.090 12.745
0.041 -0.052 12.636 -0.035 0.065 -15.523 0.047 -0.088
0.018 -0.022 -0.035 12.645 -0.090 0.047 -15.536 0.121
-0.008 0.010 0.065 -0.090 12.745 -0.088 0.121 -15.670
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.111 0.048 -0.023 0.044 0.019 -0.009
0.581 0.140 0.104 0.045 -0.021 0.020 0.009 -0.004
0.111 0.104 2.280 -0.053 0.097 0.286 -0.036 0.067
0.048 0.045 -0.053 2.309 -0.134 -0.036 0.298 -0.092
-0.023 -0.021 0.097 -0.134 2.449 0.066 -0.092 0.398
0.044 0.020 0.286 -0.036 0.066 0.040 -0.010 0.019
0.019 0.009 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.067 -0.092 0.398 0.019 -0.026 0.073
------------------------ 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 -87.90923 940.52579 30.65769 19.31450 -153.94278 -619.87660
Hartree 672.01053 1380.75017 803.42788 13.10301 -76.89388 -460.10569
E(xc) -204.18178 -203.49586 -204.30697 -0.02081 -0.26638 -0.27328
Local -1166.32035 -2876.31365 -1422.71837 -37.25163 217.81566 1073.74405
n-local 15.85181 16.67155 16.88463 -0.57276 -0.19853 0.84503
augment 7.50435 6.54678 7.69783 0.43175 0.72023 -0.03796
Kinetic 752.46638 724.24308 757.85164 4.89542 13.19116 5.51424
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0452351 -3.5390765 -2.9726199 -0.1005152 0.4254903 -0.1902240
in kB -4.8790066 -5.6702281 -4.7626643 -0.1610432 0.6817109 -0.3047725
external PRESSURE = -5.1039663 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
-----------------------------------------------------------------------------------------------
-.431E+02 0.161E+03 0.533E+02 0.458E+02 -.174E+03 -.591E+02 -.261E+01 0.133E+02 0.567E+01 -.845E-03 0.198E-03 -.179E-04
-.157E+02 -.402E+02 0.130E+03 -.293E+00 0.368E+02 -.140E+03 0.160E+02 0.340E+01 0.996E+01 -.179E-02 -.194E-03 -.950E-03
0.489E+02 0.813E+02 -.163E+03 -.428E+02 -.884E+02 0.180E+03 -.620E+01 0.749E+01 -.169E+02 -.102E-02 0.893E-03 -.423E-03
-.927E+01 -.154E+03 -.401E+01 0.472E+02 0.152E+03 0.274E+01 -.381E+02 0.203E+01 0.139E+01 -.976E-03 0.363E-03 0.478E-03
0.993E+02 0.146E+03 0.472E+01 -.102E+03 -.148E+03 -.536E+01 0.244E+01 0.216E+01 0.410E+00 -.548E-03 -.118E-02 -.894E-03
-.157E+03 0.634E+02 0.331E+02 0.161E+03 -.641E+02 -.335E+02 -.392E+01 0.572E+00 0.507E+00 -.881E-03 0.268E-02 -.115E-02
0.971E+02 -.568E+02 -.136E+03 -.993E+02 0.587E+02 0.138E+03 0.241E+01 -.196E+01 -.223E+01 -.866E-03 0.184E-02 0.661E-03
-.490E+02 -.142E+03 0.494E+02 0.502E+02 0.145E+03 -.494E+02 -.111E+01 -.359E+01 0.648E-01 -.969E-03 -.265E-02 0.183E-03
0.468E+01 0.455E+02 -.203E+02 -.441E+01 -.483E+02 0.217E+02 -.294E+00 0.284E+01 -.139E+01 -.113E-03 -.155E-03 0.137E-04
0.442E+02 0.154E+02 0.274E+02 -.466E+02 -.153E+02 -.292E+02 0.246E+01 -.770E-01 0.191E+01 -.343E-04 0.129E-04 0.838E-05
-.296E+02 0.279E+02 0.362E+02 0.308E+02 -.296E+02 -.386E+02 -.123E+01 0.166E+01 0.241E+01 -.883E-04 0.158E-03 -.140E-04
-.450E+02 0.128E+01 -.265E+02 0.470E+02 -.787E+00 0.287E+02 -.210E+01 -.493E+00 -.222E+01 0.340E-04 0.121E-03 0.341E-04
0.497E+02 -.849E+01 -.123E+02 -.528E+02 0.868E+01 0.123E+02 0.312E+01 -.228E+00 0.956E-01 0.285E-04 0.108E-03 0.396E-04
-.672E+01 -.152E+02 -.471E+02 0.797E+01 0.159E+02 0.499E+02 -.128E+01 -.706E+00 -.288E+01 -.885E-04 0.142E-03 0.422E-04
0.242E+02 -.303E+02 0.213E+02 -.271E+02 0.319E+02 -.221E+02 0.268E+01 -.147E+01 0.803E+00 -.122E-03 -.154E-03 0.336E-04
-.298E+02 -.186E+02 0.302E+02 0.320E+02 0.191E+02 -.325E+02 -.215E+01 -.528E+00 0.218E+01 -.999E-04 -.157E-03 -.247E-04
-.246E+02 -.285E+02 -.238E+02 0.257E+02 0.297E+02 0.267E+02 -.105E+01 -.111E+01 -.276E+01 -.132E-03 -.918E-04 0.618E-04
0.673E+02 -.666E+02 0.463E+02 -.724E+02 0.711E+02 -.505E+02 0.525E+01 -.461E+01 0.426E+01 -.180E-03 0.106E-03 -.279E-05
-----------------------------------------------------------------------------------------------
0.257E+02 -.187E+02 -.133E+01 -.426E-13 0.426E-13 0.995E-13 -.257E+02 0.187E+02 0.133E+01 -.869E-02 0.204E-02 -.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59904 2.59857 4.93464 0.059241 0.082187 -0.054166
5.28795 4.92944 3.73531 -0.035165 -0.020526 -0.015150
3.08782 3.49638 6.99166 -0.099907 0.360190 0.214344
3.24843 6.08278 6.16191 -0.207338 0.015288 0.116796
3.24894 2.35618 5.82929 -0.004839 -0.184058 -0.226418
5.82457 3.49813 4.32057 0.075593 -0.116537 0.053696
2.62378 5.04866 7.31278 0.200844 -0.092596 -0.301372
5.56737 6.55364 3.64653 0.132451 -0.164599 0.052695
3.38119 1.02382 6.48464 -0.018804 0.103141 0.014602
2.06503 2.39732 4.91846 0.036246 0.003918 0.035779
6.40310 2.71941 3.19286 0.002414 -0.009075 0.017928
6.84131 3.74385 5.39312 -0.088003 -0.000473 -0.054212
1.13822 5.16309 7.26677 -0.044979 -0.031594 0.083668
3.20623 5.37680 8.63712 -0.032834 0.020208 0.006804
4.30787 7.23549 3.27675 -0.184790 0.073545 -0.044006
6.59504 6.80740 2.59962 0.030786 0.042258 -0.095839
6.07393 7.07603 4.94003 0.031992 0.053888 0.120540
2.60105 6.61820 5.66853 0.147093 -0.135164 0.074312
-----------------------------------------------------------------------------------
total drift: 0.017186 0.005562 0.002661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3885269142 eV
energy without entropy= -90.4033215222 energy(sigma->0) = -90.39345845
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.214
4 1.245 2.939 0.010 4.194
5 0.670 0.958 0.311 1.939
6 0.668 0.956 0.311 1.936
7 0.674 0.953 0.291 1.918
8 0.688 0.983 0.204 1.876
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 157.299
User time (sec): 156.427
System time (sec): 0.872
Elapsed time (sec): 157.491
Maximum memory used (kb): 889684.
Average memory used (kb): N/A
Minor page faults: 172824
Major page faults: 0
Voluntary context switches: 4200