iterations/neb0_image01_iter194_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 05:32:37
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 0.464 0.255 0.477- 5 1.64 6 1.64
2 0.557 0.477 0.352- 6 1.64 8 1.64
3 0.325 0.376 0.674- 5 1.64 7 1.65
4 0.268 0.640 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.327 0.124 0.644- 5 1.49
10 0.211 0.259 0.475- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.367 0.544- 6 1.49
13 0.110 0.494 0.751- 7 1.48
14 0.326 0.541 0.861- 7 1.49
15 0.401 0.678 0.317- 8 1.49
16 0.640 0.707 0.276- 8 1.49
17 0.556 0.685 0.504- 8 1.50
18 0.356 0.678 0.610- 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)
0.464389040 0.255053090 0.477244150
0.556557140 0.476838670 0.352299120
0.324543970 0.375730480 0.673751390
0.268425460 0.639771310 0.627632890
0.327358320 0.251228400 0.567168880
0.597627300 0.336375990 0.426854380
0.255841710 0.513229880 0.732924930
0.538034440 0.639977200 0.362023850
0.327343830 0.124153580 0.644013240
0.210581060 0.259443300 0.475262660
0.666429770 0.250286210 0.327695340
0.684024450 0.367230370 0.544249350
0.109727960 0.494169140 0.750853410
0.325749050 0.541048380 0.861361560
0.401252630 0.677953640 0.317217910
0.639761380 0.707280600 0.276490070
0.556291470 0.685137200 0.504114330
0.356146950 0.677610390 0.609900440
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)
0.46438904 0.25505309 0.47724415
0.55655714 0.47683867 0.35229912
0.32454397 0.37573048 0.67375139
0.26842546 0.63977131 0.62763289
0.32735832 0.25122840 0.56716888
0.59762730 0.33637599 0.42685438
0.25584171 0.51322988 0.73292493
0.53803444 0.63997720 0.36202385
0.32734383 0.12415358 0.64401324
0.21058106 0.25944330 0.47526266
0.66642977 0.25028621 0.32769534
0.68402445 0.36723037 0.54424935
0.10972796 0.49416914 0.75085341
0.32574905 0.54104838 0.86136156
0.40125263 0.67795364 0.31721791
0.63976138 0.70728060 0.27649007
0.55629147 0.68513720 0.50411433
0.35614695 0.67761039 0.60990044
position of ions in cartesian coordinates (Angst):
4.64389040 2.55053090 4.77244150
5.56557140 4.76838670 3.52299120
3.24543970 3.75730480 6.73751390
2.68425460 6.39771310 6.27632890
3.27358320 2.51228400 5.67168880
5.97627300 3.36375990 4.26854380
2.55841710 5.13229880 7.32924930
5.38034440 6.39977200 3.62023850
3.27343830 1.24153580 6.44013240
2.10581060 2.59443300 4.75262660
6.66429770 2.50286210 3.27695340
6.84024450 3.67230370 5.44249350
1.09727960 4.94169140 7.50853410
3.25749050 5.41048380 8.61361560
4.01252630 6.77953640 3.17217910
6.39761380 7.07280600 2.76490070
5.56291470 6.85137200 5.04114330
3.56146950 6.77610390 6.09900440
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4062 (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) : 0.3657666E+03 (-0.1429967E+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 = 839.61228082
-Hartree energ DENC = -2633.94781165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85943297
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00070614
eigenvalues EBANDS = -272.48278976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.76663651 eV
energy without entropy = 365.76593037 energy(sigma->0) = 365.76640113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3625497E+03 (-0.3495865E+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 = 839.61228082
-Hartree energ DENC = -2633.94781165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85943297
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00246206
eigenvalues EBANDS = -635.03428503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.21689716 eV
energy without entropy = 3.21443510 energy(sigma->0) = 3.21607647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9881599E+02 (-0.9846847E+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 = 839.61228082
-Hartree energ DENC = -2633.94781165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85943297
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02276990
eigenvalues EBANDS = -733.87057788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59908785 eV
energy without entropy = -95.62185775 energy(sigma->0) = -95.60667782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4633517E+01 (-0.4622396E+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 = 839.61228082
-Hartree energ DENC = -2633.94781165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85943297
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03089444
eigenvalues EBANDS = -738.51221953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23260496 eV
energy without entropy = -100.26349940 energy(sigma->0) = -100.24290311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9288436E-01 (-0.9283493E-01)
number of electron 49.9999906 magnetization
augmentation part 2.6724433 magnetization
Broyden mixing:
rms(total) = 0.22236E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2633.94781165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85943297
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03043842
eigenvalues EBANDS = -738.60464787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32548932 eV
energy without entropy = -100.35592774 energy(sigma->0) = -100.33563546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8634226E+01 (-0.3097016E+01)
number of electron 49.9999920 magnetization
augmentation part 2.1091646 magnetization
Broyden mixing:
rms(total) = 0.11674E+01 rms(broyden)= 0.11670E+01
rms(prec ) = 0.12997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2736.87344567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63328106
PAW double counting = 3107.95523361 -3046.36990555
entropy T*S EENTRO = 0.02391149
eigenvalues EBANDS = -632.30777051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69126356 eV
energy without entropy = -91.71517505 energy(sigma->0) = -91.69923406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8066857E+00 (-0.1828073E+00)
number of electron 49.9999922 magnetization
augmentation part 2.0224915 magnetization
Broyden mixing:
rms(total) = 0.48400E+00 rms(broyden)= 0.48393E+00
rms(prec ) = 0.58897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.1407 1.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2762.99126784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72639520
PAW double counting = 4734.94336038 -4673.46923301
entropy T*S EENTRO = 0.02172276
eigenvalues EBANDS = -607.36298737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88457787 eV
energy without entropy = -90.90630062 energy(sigma->0) = -90.89181879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3756390E+00 (-0.5544228E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0455497 magnetization
Broyden mixing:
rms(total) = 0.16687E+00 rms(broyden)= 0.16685E+00
rms(prec ) = 0.22592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2026 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2777.85832233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96744982
PAW double counting = 5454.68534251 -5393.21318378
entropy T*S EENTRO = 0.01947404
eigenvalues EBANDS = -593.35713118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50893892 eV
energy without entropy = -90.52841295 energy(sigma->0) = -90.51543026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8207833E-01 (-0.1325505E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0488902 magnetization
Broyden mixing:
rms(total) = 0.42292E-01 rms(broyden)= 0.42269E-01
rms(prec ) = 0.83236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.3903 1.1093 1.1093 1.5256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2793.61908525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99060111
PAW double counting = 5761.17174540 -5699.75540650
entropy T*S EENTRO = 0.01841831
eigenvalues EBANDS = -578.48056566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42686058 eV
energy without entropy = -90.44527889 energy(sigma->0) = -90.43300002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4546834E-02 (-0.4694678E-02)
number of electron 49.9999922 magnetization
augmentation part 2.0378036 magnetization
Broyden mixing:
rms(total) = 0.32151E-01 rms(broyden)= 0.32137E-01
rms(prec ) = 0.53622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
2.2869 2.2869 0.9249 1.1297 1.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2802.31953977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36353046
PAW double counting = 5799.17622577 -5737.77509916
entropy T*S EENTRO = 0.01774608
eigenvalues EBANDS = -570.13260914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42231375 eV
energy without entropy = -90.44005983 energy(sigma->0) = -90.42822911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4102582E-02 (-0.7784312E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0412975 magnetization
Broyden mixing:
rms(total) = 0.12069E-01 rms(broyden)= 0.12067E-01
rms(prec ) = 0.30446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.6608 1.9547 1.0038 1.2407 1.2236 1.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2802.94483333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29237104
PAW double counting = 5741.45250803 -5680.01593766
entropy T*S EENTRO = 0.01743833
eigenvalues EBANDS = -569.47539474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42641633 eV
energy without entropy = -90.44385466 energy(sigma->0) = -90.43222911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3384926E-02 (-0.6494088E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0450860 magnetization
Broyden mixing:
rms(total) = 0.13189E-01 rms(broyden)= 0.13180E-01
rms(prec ) = 0.23012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.6022 2.6022 0.9515 1.1242 1.1242 1.0773 1.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2805.41520783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37137543
PAW double counting = 5744.41463500 -5682.96794907
entropy T*S EENTRO = 0.01703980
eigenvalues EBANDS = -567.09712660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42980126 eV
energy without entropy = -90.44684106 energy(sigma->0) = -90.43548119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2421049E-02 (-0.1634741E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0430688 magnetization
Broyden mixing:
rms(total) = 0.74630E-02 rms(broyden)= 0.74612E-02
rms(prec ) = 0.14476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
3.2377 2.5700 1.9333 0.9275 1.0870 1.0870 1.1030 1.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2806.36673296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36877052
PAW double counting = 5729.65694314 -5668.20926258
entropy T*S EENTRO = 0.01696102
eigenvalues EBANDS = -566.14633345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43222230 eV
energy without entropy = -90.44918333 energy(sigma->0) = -90.43787598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3173819E-02 (-0.1459624E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0416925 magnetization
Broyden mixing:
rms(total) = 0.68479E-02 rms(broyden)= 0.68447E-02
rms(prec ) = 0.10070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
4.3511 2.4191 2.4191 1.1504 1.1504 1.0554 0.8815 0.9542 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2807.78517679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40279165
PAW double counting = 5738.05368126 -5676.60595973
entropy T*S EENTRO = 0.01676844
eigenvalues EBANDS = -564.76493295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43539612 eV
energy without entropy = -90.45216456 energy(sigma->0) = -90.44098560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1600086E-02 (-0.2987101E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0408529 magnetization
Broyden mixing:
rms(total) = 0.54583E-02 rms(broyden)= 0.54575E-02
rms(prec ) = 0.77461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7206
4.8556 2.5010 2.5010 1.0644 1.0644 1.1570 1.1076 1.1076 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2808.28479717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41684110
PAW double counting = 5741.34354297 -5679.89791557
entropy T*S EENTRO = 0.01666608
eigenvalues EBANDS = -564.27876564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43699621 eV
energy without entropy = -90.45366229 energy(sigma->0) = -90.44255157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1386504E-02 (-0.1099029E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0431186 magnetization
Broyden mixing:
rms(total) = 0.38911E-02 rms(broyden)= 0.38851E-02
rms(prec ) = 0.54244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
5.9168 2.8560 2.5862 1.7842 1.0229 1.0229 1.1118 1.1118 0.9799 0.9799
0.8664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2808.18528229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40109801
PAW double counting = 5735.05800636 -5673.60791457
entropy T*S EENTRO = 0.01665922
eigenvalues EBANDS = -564.36838146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43838271 eV
energy without entropy = -90.45504194 energy(sigma->0) = -90.44393579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8055127E-03 (-0.1436645E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0430527 magnetization
Broyden mixing:
rms(total) = 0.33655E-02 rms(broyden)= 0.33653E-02
rms(prec ) = 0.41989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8640
6.4364 3.0539 2.3245 2.3245 1.0254 1.0254 1.1324 1.1324 1.0192 1.0192
0.9926 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2808.24388690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39948400
PAW double counting = 5735.97926268 -5674.53004763
entropy T*S EENTRO = 0.01667401
eigenvalues EBANDS = -564.30810639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43918823 eV
energy without entropy = -90.45586223 energy(sigma->0) = -90.44474623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3155939E-03 (-0.8424995E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0429725 magnetization
Broyden mixing:
rms(total) = 0.18407E-02 rms(broyden)= 0.18401E-02
rms(prec ) = 0.23489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9450
6.9833 3.5550 2.4968 2.3191 1.7566 1.0617 1.0617 1.1345 1.1345 1.0068
1.0068 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2808.19113956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39492240
PAW double counting = 5736.49507547 -5675.04507303
entropy T*S EENTRO = 0.01665217
eigenvalues EBANDS = -564.35737328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43950382 eV
energy without entropy = -90.45615599 energy(sigma->0) = -90.44505454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1813630E-03 (-0.9424897E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0421776 magnetization
Broyden mixing:
rms(total) = 0.94444E-03 rms(broyden)= 0.94248E-03
rms(prec ) = 0.11803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
7.2107 4.0284 2.6427 2.1279 1.8210 1.0473 1.0473 1.1080 1.1080 1.1017
1.1017 0.9773 0.8450 0.7774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2808.26337919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40012401
PAW double counting = 5740.62086771 -5679.17211641
entropy T*S EENTRO = 0.01663809
eigenvalues EBANDS = -564.28925141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43968518 eV
energy without entropy = -90.45632328 energy(sigma->0) = -90.44523121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2889178E-04 (-0.8923958E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0421900 magnetization
Broyden mixing:
rms(total) = 0.98594E-03 rms(broyden)= 0.98584E-03
rms(prec ) = 0.11929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9108
7.3788 4.0255 2.6263 2.1113 2.1113 1.0884 1.0884 1.1575 1.1575 1.1938
1.1938 0.9897 0.8812 0.8293 0.8293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2808.25462834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39965716
PAW double counting = 5740.11561882 -5678.66685498
entropy T*S EENTRO = 0.01664945
eigenvalues EBANDS = -564.29758819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43971407 eV
energy without entropy = -90.45636352 energy(sigma->0) = -90.44526389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3767236E-04 (-0.7346027E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0422415 magnetization
Broyden mixing:
rms(total) = 0.72494E-03 rms(broyden)= 0.72485E-03
rms(prec ) = 0.91537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
7.5239 4.2735 2.6901 2.6901 2.0834 1.0825 1.0825 1.0967 1.0967 1.2762
1.1558 1.1558 0.8896 0.8896 0.9084 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2808.24769516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39957723
PAW double counting = 5738.89590531 -5677.44720481
entropy T*S EENTRO = 0.01666059
eigenvalues EBANDS = -564.30442692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43975175 eV
energy without entropy = -90.45641233 energy(sigma->0) = -90.44530528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1163627E-04 (-0.5288527E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0423081 magnetization
Broyden mixing:
rms(total) = 0.29032E-03 rms(broyden)= 0.29013E-03
rms(prec ) = 0.36466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
7.6478 4.6486 2.8240 2.7219 2.0584 1.6356 1.1877 1.1877 1.0850 1.0850
1.1294 1.1294 0.9360 0.9360 0.8852 0.8852 0.7387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2808.23263789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39874739
PAW double counting = 5738.29876917 -5676.84984806
entropy T*S EENTRO = 0.01665194
eigenvalues EBANDS = -564.31887794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43976338 eV
energy without entropy = -90.45641532 energy(sigma->0) = -90.44531403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3353977E-05 (-0.6065034E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0423081 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.61228082
-Hartree energ DENC = -2808.22576032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39828985
PAW double counting = 5738.18929694 -5676.74020945
entropy T*S EENTRO = 0.01664423
eigenvalues EBANDS = -564.32546001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43976674 eV
energy without entropy = -90.45641097 energy(sigma->0) = -90.44531482
--------------------------------------------------------------------------------------------------------
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 -79.6952 2 -79.7589 3 -79.6623 4 -79.6078 5 -93.1003
6 -93.1367 7 -92.9583 8 -92.9118 9 -39.6337 10 -39.6403
11 -39.6802 12 -39.6626 13 -39.6145 14 -39.5677 15 -39.8198
16 -39.8425 17 -39.9639 18 -43.8884
E-fermi : -5.8106 XC(G=0): -2.6577 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2081 2.00000
2 -24.0230 2.00000
3 -23.6919 2.00000
4 -23.3540 2.00000
5 -14.1268 2.00000
6 -13.4210 2.00000
7 -12.6575 2.00000
8 -11.6222 2.00000
9 -10.6190 2.00000
10 -9.7285 2.00000
11 -9.4725 2.00000
12 -9.2593 2.00000
13 -9.0523 2.00000
14 -8.6117 2.00000
15 -8.4618 2.00000
16 -8.2261 2.00000
17 -7.9439 2.00000
18 -7.7708 2.00000
19 -7.1482 2.00000
20 -6.9027 2.00000
21 -6.7593 2.00000
22 -6.5733 2.00000
23 -6.3297 2.00150
24 -6.2153 2.01480
25 -5.9721 1.98377
26 -0.0244 0.00000
27 0.0390 0.00000
28 0.5314 0.00000
29 0.6552 0.00000
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31 1.0877 0.00000
32 1.3649 0.00000
33 1.4928 0.00000
34 1.6371 0.00000
35 1.6485 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2086 2.00000
2 -24.0236 2.00000
3 -23.6923 2.00000
4 -23.3544 2.00000
5 -14.1270 2.00000
6 -13.4213 2.00000
7 -12.6580 2.00000
8 -11.6226 2.00000
9 -10.6186 2.00000
10 -9.7282 2.00000
11 -9.4751 2.00000
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14 -8.6121 2.00000
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19 -7.1504 2.00000
20 -6.9046 2.00000
21 -6.7599 2.00000
22 -6.5743 2.00000
23 -6.3322 2.00141
24 -6.2098 2.01620
25 -5.9774 1.99642
26 0.0038 0.00000
27 0.1377 0.00000
28 0.5809 0.00000
29 0.6680 0.00000
30 0.7715 0.00000
31 0.9225 0.00000
32 1.2394 0.00000
33 1.4258 0.00000
34 1.6148 0.00000
35 1.6935 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2086 2.00000
2 -24.0236 2.00000
3 -23.6923 2.00000
4 -23.3544 2.00000
5 -14.1267 2.00000
6 -13.4211 2.00000
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9 -10.6170 2.00000
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12 -9.2601 2.00000
13 -9.0521 2.00000
14 -8.6106 2.00000
15 -8.4653 2.00000
16 -8.2280 2.00000
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19 -7.1473 2.00000
20 -6.9048 2.00000
21 -6.7636 2.00000
22 -6.5727 2.00000
23 -6.3264 2.00162
24 -6.2156 2.01474
25 -5.9673 1.97127
26 -0.0071 0.00000
27 0.0730 0.00000
28 0.4999 0.00000
29 0.6536 0.00000
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31 0.9711 0.00000
32 1.0725 0.00000
33 1.4024 0.00000
34 1.5638 0.00000
35 1.7109 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2086 2.00000
2 -24.0236 2.00000
3 -23.6923 2.00000
4 -23.3544 2.00000
5 -14.1271 2.00000
6 -13.4210 2.00000
7 -12.6580 2.00000
8 -11.6230 2.00000
9 -10.6188 2.00000
10 -9.7292 2.00000
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22 -6.5732 2.00000
23 -6.3318 2.00142
24 -6.2175 2.01429
25 -5.9727 1.98526
26 -0.0015 0.00000
27 0.1589 0.00000
28 0.4717 0.00000
29 0.6689 0.00000
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31 1.0091 0.00000
32 1.1650 0.00000
33 1.4063 0.00000
34 1.5824 0.00000
35 1.6788 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2086 2.00000
2 -24.0236 2.00000
3 -23.6924 2.00000
4 -23.3544 2.00000
5 -14.1267 2.00000
6 -13.4211 2.00000
7 -12.6590 2.00000
8 -11.6227 2.00000
9 -10.6163 2.00000
10 -9.7287 2.00000
11 -9.4753 2.00000
12 -9.2600 2.00000
13 -9.0514 2.00000
14 -8.6105 2.00000
15 -8.4650 2.00000
16 -8.2273 2.00000
17 -7.9485 2.00000
18 -7.7709 2.00000
19 -7.1492 2.00000
20 -6.9054 2.00000
21 -6.7632 2.00000
22 -6.5730 2.00000
23 -6.3282 2.00155
24 -6.2094 2.01630
25 -5.9716 1.98262
26 0.0233 0.00000
27 0.1316 0.00000
28 0.5844 0.00000
29 0.7190 0.00000
30 0.8449 0.00000
31 1.0211 0.00000
32 1.1996 0.00000
33 1.2641 0.00000
34 1.4630 0.00000
35 1.5370 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2086 2.00000
2 -24.0235 2.00000
3 -23.6923 2.00000
4 -23.3544 2.00000
5 -14.1268 2.00000
6 -13.4208 2.00000
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13 -9.0499 2.00000
14 -8.6088 2.00000
15 -8.4656 2.00000
16 -8.2292 2.00000
17 -7.9487 2.00000
18 -7.7708 2.00000
19 -7.1482 2.00000
20 -6.9021 2.00000
21 -6.7638 2.00000
22 -6.5718 2.00000
23 -6.3281 2.00155
24 -6.2170 2.01441
25 -5.9668 1.97015
26 0.0282 0.00000
27 0.1448 0.00000
28 0.5258 0.00000
29 0.6774 0.00000
30 0.8195 0.00000
31 1.0092 0.00000
32 1.1073 0.00000
33 1.2801 0.00000
34 1.4515 0.00000
35 1.7627 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2084 2.00000
2 -24.0236 2.00000
3 -23.6923 2.00000
4 -23.3545 2.00000
5 -14.1271 2.00000
6 -13.4210 2.00000
7 -12.6581 2.00000
8 -11.6227 2.00000
9 -10.6181 2.00000
10 -9.7284 2.00000
11 -9.4755 2.00000
12 -9.2613 2.00000
13 -9.0499 2.00000
14 -8.6103 2.00000
15 -8.4622 2.00000
16 -8.2269 2.00000
17 -7.9457 2.00000
18 -7.7716 2.00000
19 -7.1515 2.00000
20 -6.9021 2.00000
21 -6.7599 2.00000
22 -6.5734 2.00000
23 -6.3336 2.00136
24 -6.2111 2.01587
25 -5.9769 1.99538
26 0.0150 0.00000
27 0.2362 0.00000
28 0.6172 0.00000
29 0.6656 0.00000
30 0.8067 0.00000
31 0.9859 0.00000
32 1.1818 0.00000
33 1.2634 0.00000
34 1.3944 0.00000
35 1.5658 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2083 2.00000
2 -24.0231 2.00000
3 -23.6918 2.00000
4 -23.3540 2.00000
5 -14.1266 2.00000
6 -13.4206 2.00000
7 -12.6589 2.00000
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9 -10.6156 2.00000
10 -9.7285 2.00000
11 -9.4755 2.00000
12 -9.2614 2.00000
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14 -8.6083 2.00000
15 -8.4649 2.00000
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18 -7.7704 2.00000
19 -7.1494 2.00000
20 -6.9024 2.00000
21 -6.7630 2.00000
22 -6.5716 2.00000
23 -6.3291 2.00152
24 -6.2101 2.01611
25 -5.9708 1.98049
26 0.0543 0.00000
27 0.1997 0.00000
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31 1.0766 0.00000
32 1.1362 0.00000
33 1.2867 0.00000
34 1.4159 0.00000
35 1.5295 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
13.682 -16.764 -0.038 -0.019 0.002 0.047 0.024 -0.003
-16.764 20.570 0.048 0.025 -0.003 -0.060 -0.031 0.003
-0.038 0.048 -10.245 0.015 -0.039 12.655 -0.020 0.051
-0.019 0.025 0.015 -10.256 0.065 -0.020 12.669 -0.087
0.002 -0.003 -0.039 0.065 -10.346 0.051 -0.087 12.790
0.047 -0.060 12.655 -0.020 0.051 -15.551 0.027 -0.069
0.024 -0.031 -0.020 12.669 -0.087 0.027 -15.570 0.117
-0.003 0.003 0.051 -0.087 12.790 -0.069 0.117 -15.732
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.130 0.066 -0.007 0.052 0.027 -0.003
0.578 0.140 0.122 0.062 -0.006 0.024 0.012 -0.001
0.130 0.122 2.264 -0.030 0.077 0.276 -0.021 0.053
0.066 0.062 -0.030 2.299 -0.131 -0.021 0.292 -0.089
-0.007 -0.006 0.077 -0.131 2.468 0.053 -0.090 0.413
0.052 0.024 0.276 -0.021 0.053 0.038 -0.006 0.015
0.027 0.012 -0.021 0.292 -0.090 -0.006 0.043 -0.025
-0.003 -0.001 0.053 -0.089 0.413 0.015 -0.025 0.078
------------------------ 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 -4.07455 873.23900 -29.55420 -50.18576 -65.63643 -602.47618
Hartree 722.18142 1325.52612 760.53432 -50.73366 -33.48705 -425.69393
E(xc) -204.12396 -203.61235 -204.42019 0.05530 -0.06732 -0.37890
Local -1291.52809 -2757.29548 -1324.89007 107.20367 94.67869 1011.81145
n-local 17.00358 16.44044 16.11996 0.32834 -0.67603 -0.24685
augment 6.83551 6.77666 8.14025 -0.47426 0.31860 0.68427
Kinetic 743.19344 728.56296 763.51150 -6.12716 4.86753 16.23898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9795976 -2.8295781 -3.0253676 0.0664593 -0.0020072 -0.0611583
in kB -4.7738437 -4.5334858 -4.8471754 0.1064796 -0.0032159 -0.0979865
external PRESSURE = -4.7181683 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
-----------------------------------------------------------------------------------------------
-.278E+02 0.167E+03 0.565E+02 0.286E+02 -.183E+03 -.644E+02 -.781E+00 0.154E+02 0.789E+01 -.159E-03 -.896E-04 0.549E-03
-.547E+02 -.360E+02 0.142E+03 0.504E+02 0.307E+02 -.159E+03 0.423E+01 0.522E+01 0.169E+02 0.300E-03 0.184E-03 -.497E-04
0.131E+02 0.555E+02 -.131E+03 -.365E+00 -.576E+02 0.141E+03 -.127E+02 0.204E+01 -.100E+02 0.199E-04 -.220E-03 0.161E-03
0.104E+03 -.164E+03 0.228E+02 -.138E+03 0.174E+03 -.363E+02 0.342E+02 -.934E+01 0.135E+02 -.619E-03 0.629E-03 0.734E-04
0.109E+03 0.134E+03 0.923E+00 -.111E+03 -.136E+03 -.113E+01 0.282E+01 0.236E+01 0.219E+00 -.300E-03 -.801E-04 0.495E-03
-.157E+03 0.656E+02 0.155E+02 0.160E+03 -.667E+02 -.148E+02 -.373E+01 0.108E+01 -.694E+00 0.644E-03 -.966E-03 0.600E-03
0.830E+02 -.288E+02 -.144E+03 -.845E+02 0.301E+02 0.146E+03 0.154E+01 -.141E+01 -.261E+01 -.748E-04 0.509E-03 -.229E-03
-.194E+02 -.144E+03 0.396E+02 0.189E+02 0.147E+03 -.397E+02 0.514E+00 -.314E+01 0.675E-01 -.130E-03 0.148E-02 0.316E-04
0.886E+01 0.442E+02 -.235E+02 -.885E+01 -.469E+02 0.251E+02 0.162E-02 0.273E+01 -.166E+01 -.454E-04 -.752E-04 0.677E-04
0.441E+02 0.133E+02 0.277E+02 -.466E+02 -.131E+02 -.297E+02 0.248E+01 -.166E+00 0.196E+01 -.510E-04 -.240E-04 0.739E-04
-.323E+02 0.301E+02 0.310E+02 0.338E+02 -.320E+02 -.332E+02 -.149E+01 0.188E+01 0.216E+01 0.751E-04 -.110E-03 -.407E-04
-.417E+02 -.273E+00 -.309E+02 0.435E+02 0.924E+00 0.334E+02 -.183E+01 -.637E+00 -.248E+01 0.739E-04 -.241E-04 0.109E-03
0.482E+02 0.177E+01 -.188E+02 -.514E+02 -.217E+01 0.192E+02 0.316E+01 0.393E+00 -.390E+00 -.334E-04 0.371E-04 0.214E-04
-.105E+02 -.120E+02 -.462E+02 0.120E+02 0.126E+02 0.489E+02 -.147E+01 -.580E+00 -.273E+01 -.233E-05 0.551E-04 0.338E-04
0.292E+02 -.237E+02 0.232E+02 -.321E+02 0.244E+02 -.242E+02 0.290E+01 -.801E+00 0.950E+00 -.114E-05 0.996E-04 -.465E-05
-.273E+02 -.270E+02 0.250E+02 0.294E+02 0.284E+02 -.268E+02 -.214E+01 -.142E+01 0.181E+01 -.308E-05 0.103E-03 -.452E-04
-.178E+02 -.285E+02 -.249E+02 0.183E+02 0.294E+02 0.277E+02 -.448E+00 -.912E+00 -.279E+01 -.248E-04 0.103E-03 0.540E-04
-.706E+02 -.564E+02 0.111E+02 0.779E+02 0.598E+02 -.127E+02 -.733E+01 -.339E+01 0.167E+01 -.465E-03 -.991E-04 0.127E-03
-----------------------------------------------------------------------------------------------
-.199E+02 -.932E+01 -.237E+02 -.284E-13 -.426E-13 0.409E-13 0.199E+02 0.931E+01 0.237E+02 -.796E-03 0.151E-02 0.203E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64389 2.55053 4.77244 0.049669 0.025535 -0.027106
5.56557 4.76839 3.52299 0.002447 -0.029761 -0.008715
3.24544 3.75730 6.73751 -0.001792 0.017260 0.023795
2.68425 6.39771 6.27633 0.003041 0.017914 -0.014763
3.27358 2.51228 5.67169 -0.014677 -0.026699 0.011514
5.97627 3.36376 4.26854 -0.038893 -0.016996 0.009653
2.55842 5.13230 7.32925 -0.002977 -0.028813 0.006439
5.38034 6.39977 3.62024 0.007101 0.032382 -0.006298
3.27344 1.24154 6.44013 0.004895 -0.031258 0.010383
2.10581 2.59443 4.75263 -0.027935 0.016525 -0.014321
6.66430 2.50286 3.27695 0.011408 -0.004789 -0.022080
6.84024 3.67230 5.44249 0.006565 0.013883 0.018640
1.09728 4.94169 7.50853 -0.018785 -0.010037 -0.010364
3.25749 5.41048 8.61362 0.013153 0.019113 0.000056
4.01253 6.77954 3.17218 -0.015764 -0.018367 -0.014092
6.39761 7.07281 2.76490 0.015327 0.002256 0.016560
5.56291 6.85137 5.04114 -0.014495 0.008458 -0.000031
3.56147 6.77610 6.09900 0.021711 0.013394 0.020731
-----------------------------------------------------------------------------------
total drift: 0.002728 -0.006496 0.015443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4397667370 eV
energy without entropy= -90.4564109719 energy(sigma->0) = -90.44531482
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.218
2 1.234 2.975 0.005 4.214
3 1.235 2.977 0.005 4.216
4 1.245 2.945 0.010 4.201
5 0.671 0.959 0.310 1.940
6 0.671 0.957 0.308 1.936
7 0.675 0.962 0.301 1.937
8 0.687 0.978 0.205 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
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): 162.291
User time (sec): 161.399
System time (sec): 0.892
Elapsed time (sec): 162.610
Maximum memory used (kb): 897384.
Average memory used (kb): N/A
Minor page faults: 162093
Major page faults: 0
Voluntary context switches: 3178