./iterations/neb0_image03_iter275_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:20:20
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 0.458 0.264 0.484- 5 1.63 6 1.64
2 0.543 0.493 0.371- 6 1.63 8 1.64
3 0.304 0.361 0.686- 5 1.64 7 1.64
4 0.298 0.627 0.630- 18 0.97 7 1.64
5 0.325 0.241 0.576- 9 1.48 10 1.49 1 1.63 3 1.64
6 0.588 0.348 0.431- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.251 0.509 0.734- 14 1.48 13 1.50 4 1.64 3 1.64
8 0.566 0.656 0.369- 15 1.49 17 1.49 16 1.49 2 1.64
9 0.342 0.114 0.650- 5 1.48
10 0.206 0.237 0.486- 5 1.49
11 0.649 0.269 0.320- 6 1.48
12 0.683 0.367 0.544- 6 1.49
13 0.103 0.500 0.751- 7 1.50
14 0.318 0.545 0.861- 7 1.48
15 0.431 0.719 0.354- 8 1.49
16 0.650 0.693 0.251- 8 1.49
17 0.630 0.702 0.495- 8 1.49
18 0.265 0.629 0.539- 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)
0.457826540 0.264460780 0.484257730
0.543238970 0.492942550 0.371120620
0.304177040 0.360915420 0.685926470
0.297998690 0.626516540 0.629563520
0.324788170 0.240893670 0.575948070
0.588441810 0.347611230 0.430848750
0.251079100 0.508733820 0.733541470
0.565700010 0.655806770 0.368710000
0.341848840 0.113888950 0.650273840
0.206381920 0.237034210 0.485609180
0.648660440 0.269198990 0.320409390
0.683365210 0.367031700 0.544198670
0.102679010 0.499853280 0.751167340
0.317998480 0.544966970 0.860603020
0.431484720 0.718581240 0.353792190
0.649813210 0.693223070 0.251034260
0.629566040 0.701789630 0.495187290
0.265037910 0.629069200 0.538865780
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)
0.45782654 0.26446078 0.48425773
0.54323897 0.49294255 0.37112062
0.30417704 0.36091542 0.68592647
0.29799869 0.62651654 0.62956352
0.32478817 0.24089367 0.57594807
0.58844181 0.34761123 0.43084875
0.25107910 0.50873382 0.73354147
0.56570001 0.65580677 0.36871000
0.34184884 0.11388895 0.65027384
0.20638192 0.23703421 0.48560918
0.64866044 0.26919899 0.32040939
0.68336521 0.36703170 0.54419867
0.10267901 0.49985328 0.75116734
0.31799848 0.54496697 0.86060302
0.43148472 0.71858124 0.35379219
0.64981321 0.69322307 0.25103426
0.62956604 0.70178963 0.49518729
0.26503791 0.62906920 0.53886578
position of ions in cartesian coordinates (Angst):
4.57826540 2.64460780 4.84257730
5.43238970 4.92942550 3.71120620
3.04177040 3.60915420 6.85926470
2.97998690 6.26516540 6.29563520
3.24788170 2.40893670 5.75948070
5.88441810 3.47611230 4.30848750
2.51079100 5.08733820 7.33541470
5.65700010 6.55806770 3.68710000
3.41848840 1.13888950 6.50273840
2.06381920 2.37034210 4.85609180
6.48660440 2.69198990 3.20409390
6.83365210 3.67031700 5.44198670
1.02679010 4.99853280 7.51167340
3.17998480 5.44966970 8.60603020
4.31484720 7.18581240 3.53792190
6.49813210 6.93223070 2.51034260
6.29566040 7.01789630 4.95187290
2.65037910 6.29069200 5.38865780
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4060 (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) : 0.3643157E+03 (-0.1433165E+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 = 849.81298983
-Hartree energ DENC = -2642.55578982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86898383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00073177
eigenvalues EBANDS = -275.53455472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.31571534 eV
energy without entropy = 364.31644711 energy(sigma->0) = 364.31595926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3633881E+03 (-0.3511436E+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 = 849.81298983
-Hartree energ DENC = -2642.55578982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86898383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144983
eigenvalues EBANDS = -638.92482056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.92763109 eV
energy without entropy = 0.92618127 energy(sigma->0) = 0.92714782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9701710E+02 (-0.9671831E+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 = 849.81298983
-Hartree energ DENC = -2642.55578982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86898383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02294943
eigenvalues EBANDS = -735.96342426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.08947301 eV
energy without entropy = -96.11242243 energy(sigma->0) = -96.09712282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4285645E+01 (-0.4275898E+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 = 849.81298983
-Hartree energ DENC = -2642.55578982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86898383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02764341
eigenvalues EBANDS = -740.25376327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37511803 eV
energy without entropy = -100.40276144 energy(sigma->0) = -100.38433250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8203438E-01 (-0.8201139E-01)
number of electron 49.9999936 magnetization
augmentation part 2.6835286 magnetization
Broyden mixing:
rms(total) = 0.22397E+01 rms(broyden)= 0.22386E+01
rms(prec ) = 0.27516E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2642.55578982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86898383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02739944
eigenvalues EBANDS = -740.33555369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.45715241 eV
energy without entropy = -100.48455186 energy(sigma->0) = -100.46628556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8736411E+01 (-0.3142781E+01)
number of electron 49.9999947 magnetization
augmentation part 2.1210225 magnetization
Broyden mixing:
rms(total) = 0.11793E+01 rms(broyden)= 0.11789E+01
rms(prec ) = 0.13136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2746.53091188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67391411
PAW double counting = 3126.01040857 -3064.44958661
entropy T*S EENTRO = 0.02599650
eigenvalues EBANDS = -632.89870320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72074148 eV
energy without entropy = -91.74673798 energy(sigma->0) = -91.72940698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8501468E+00 (-0.1807226E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0332866 magnetization
Broyden mixing:
rms(total) = 0.48483E+00 rms(broyden)= 0.48476E+00
rms(prec ) = 0.59217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.1320 1.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2773.24008522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80106124
PAW double counting = 4784.78379543 -4723.34640124
entropy T*S EENTRO = 0.02576555
eigenvalues EBANDS = -607.34287146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87059468 eV
energy without entropy = -90.89636023 energy(sigma->0) = -90.87918319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3904906E+00 (-0.5522693E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0542762 magnetization
Broyden mixing:
rms(total) = 0.17059E+00 rms(broyden)= 0.17057E+00
rms(prec ) = 0.23246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2019 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2788.54957534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06062226
PAW double counting = 5510.42441842 -5448.99516805
entropy T*S EENTRO = 0.02519577
eigenvalues EBANDS = -592.89373816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48010407 eV
energy without entropy = -90.50529984 energy(sigma->0) = -90.48850266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9043434E-01 (-0.1361452E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0585358 magnetization
Broyden mixing:
rms(total) = 0.43720E-01 rms(broyden)= 0.43697E-01
rms(prec ) = 0.87614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
2.3670 1.1112 1.1112 1.4746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2804.61667503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09687266
PAW double counting = 5826.26383553 -5764.88790422
entropy T*S EENTRO = 0.02525428
eigenvalues EBANDS = -577.71919398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38966973 eV
energy without entropy = -90.41492401 energy(sigma->0) = -90.39808783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6004155E-02 (-0.4483440E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0482156 magnetization
Broyden mixing:
rms(total) = 0.32634E-01 rms(broyden)= 0.32619E-01
rms(prec ) = 0.57170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.1872 2.1872 0.9016 1.1158 1.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2812.94773508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45166367
PAW double counting = 5860.81627938 -5799.45475600
entropy T*S EENTRO = 0.02532192
eigenvalues EBANDS = -569.72258050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38366558 eV
energy without entropy = -90.40898750 energy(sigma->0) = -90.39210622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4101418E-02 (-0.6616392E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0511488 magnetization
Broyden mixing:
rms(total) = 0.12186E-01 rms(broyden)= 0.12178E-01
rms(prec ) = 0.33557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.6276 2.1636 1.0374 1.0374 1.1401 1.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2814.09726228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40884376
PAW double counting = 5812.29532048 -5750.90115309
entropy T*S EENTRO = 0.02522371
eigenvalues EBANDS = -568.56688060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38776700 eV
energy without entropy = -90.41299071 energy(sigma->0) = -90.39617490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3199166E-02 (-0.4538569E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0529710 magnetization
Broyden mixing:
rms(total) = 0.10743E-01 rms(broyden)= 0.10739E-01
rms(prec ) = 0.22775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
2.6943 2.6943 1.1773 1.1773 0.9782 1.0566 1.0566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2816.78219283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49265578
PAW double counting = 5813.42542190 -5752.02201207
entropy T*S EENTRO = 0.02519518
eigenvalues EBANDS = -565.97817515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39096616 eV
energy without entropy = -90.41616134 energy(sigma->0) = -90.39936455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.4246273E-02 (-0.1110842E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0532717 magnetization
Broyden mixing:
rms(total) = 0.79672E-02 rms(broyden)= 0.79663E-02
rms(prec ) = 0.14478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
3.6349 2.3801 2.3801 0.9499 1.1071 1.1071 1.0479 1.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2818.02697473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48722632
PAW double counting = 5794.71982894 -5733.30759553
entropy T*S EENTRO = 0.02520527
eigenvalues EBANDS = -564.74104373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39521243 eV
energy without entropy = -90.42041771 energy(sigma->0) = -90.40361419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3565651E-02 (-0.1459300E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0510884 magnetization
Broyden mixing:
rms(total) = 0.48832E-02 rms(broyden)= 0.48804E-02
rms(prec ) = 0.79888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7537
4.6020 2.5803 2.3194 1.1430 1.1430 1.0864 0.9030 1.0029 1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2819.58632506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53672942
PAW double counting = 5811.56542395 -5750.15642416
entropy T*S EENTRO = 0.02520833
eigenvalues EBANDS = -563.23153159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39877809 eV
energy without entropy = -90.42398642 energy(sigma->0) = -90.40718086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1696651E-02 (-0.1915256E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0513415 magnetization
Broyden mixing:
rms(total) = 0.27600E-02 rms(broyden)= 0.27597E-02
rms(prec ) = 0.48635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
5.4805 2.6955 2.5581 1.6420 1.0643 1.0643 0.9454 1.0657 1.0855 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2819.67630766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52490790
PAW double counting = 5804.38768977 -5742.97756487
entropy T*S EENTRO = 0.02517763
eigenvalues EBANDS = -563.13251853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40047474 eV
energy without entropy = -90.42565237 energy(sigma->0) = -90.40886728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1760119E-02 (-0.5766458E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0525262 magnetization
Broyden mixing:
rms(total) = 0.36265E-02 rms(broyden)= 0.36245E-02
rms(prec ) = 0.47996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8076
5.9361 2.8243 2.4246 1.7417 0.9122 1.0509 1.0509 1.0109 1.0109 0.9607
0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2819.68454627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51542628
PAW double counting = 5801.68568541 -5740.27418596
entropy T*S EENTRO = 0.02514756
eigenvalues EBANDS = -563.11790290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40223485 eV
energy without entropy = -90.42738242 energy(sigma->0) = -90.41061738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1523977E-03 (-0.6069337E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0522343 magnetization
Broyden mixing:
rms(total) = 0.23969E-02 rms(broyden)= 0.23967E-02
rms(prec ) = 0.32174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
6.0531 2.8364 2.2360 2.0396 1.1141 1.1141 0.9788 0.9044 0.9972 0.9972
0.9867 0.9867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2819.71070033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51648505
PAW double counting = 5802.83103873 -5741.42025748
entropy T*S EENTRO = 0.02516522
eigenvalues EBANDS = -563.09225947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40238725 eV
energy without entropy = -90.42755248 energy(sigma->0) = -90.41077566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3301662E-03 (-0.1021055E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0521111 magnetization
Broyden mixing:
rms(total) = 0.87975E-03 rms(broyden)= 0.87791E-03
rms(prec ) = 0.14421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8983
6.8507 3.5174 2.5830 2.1379 1.5001 1.0825 1.0825 0.9407 0.9407 1.0276
1.0276 0.9937 0.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2819.67044215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51328882
PAW double counting = 5802.96360598 -5741.55250868
entropy T*S EENTRO = 0.02517124
eigenvalues EBANDS = -563.12997365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40271742 eV
energy without entropy = -90.42788866 energy(sigma->0) = -90.41110783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) :-0.2926057E-03 (-0.3442449E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0518981 magnetization
Broyden mixing:
rms(total) = 0.63060E-03 rms(broyden)= 0.63018E-03
rms(prec ) = 0.87623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9294
7.1270 3.9656 2.5054 2.5054 1.7674 1.0103 1.0103 1.0319 1.0319 1.0809
1.0809 0.9433 0.9754 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2819.70252663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51513366
PAW double counting = 5805.20302857 -5743.79263882
entropy T*S EENTRO = 0.02516723
eigenvalues EBANDS = -563.09931506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40301002 eV
energy without entropy = -90.42817725 energy(sigma->0) = -90.41139910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9457163E-04 (-0.9799203E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0518129 magnetization
Broyden mixing:
rms(total) = 0.48934E-03 rms(broyden)= 0.48924E-03
rms(prec ) = 0.63428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9907
7.4922 4.4945 2.6047 2.6047 1.8455 1.6860 1.0397 1.0397 1.0392 1.0392
1.0639 1.0639 0.9277 0.9595 0.9595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2819.69376644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51474922
PAW double counting = 5804.91539603 -5743.50487307
entropy T*S EENTRO = 0.02516428
eigenvalues EBANDS = -563.10791566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40310460 eV
energy without entropy = -90.42826888 energy(sigma->0) = -90.41149269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.4104158E-04 (-0.9105064E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0518488 magnetization
Broyden mixing:
rms(total) = 0.15116E-03 rms(broyden)= 0.15071E-03
rms(prec ) = 0.20638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9811
7.6190 4.6484 2.5706 2.5706 2.2563 1.8351 1.0378 1.0378 1.0378 1.0378
1.0720 1.0720 1.0347 1.0347 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2819.68158275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51424486
PAW double counting = 5804.23916993 -5742.82843574
entropy T*S EENTRO = 0.02516200
eigenvalues EBANDS = -563.11984497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40314564 eV
energy without entropy = -90.42830763 energy(sigma->0) = -90.41153297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1096627E-04 (-0.2549249E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0518919 magnetization
Broyden mixing:
rms(total) = 0.17776E-03 rms(broyden)= 0.17769E-03
rms(prec ) = 0.22225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9771
7.6657 4.9202 2.7880 2.3011 2.3011 1.7774 1.7774 1.0449 1.0449 1.0386
1.0386 1.0757 1.0757 0.9752 0.9752 0.9446 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2819.68021942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51416847
PAW double counting = 5803.97464733 -5742.56389645
entropy T*S EENTRO = 0.02516318
eigenvalues EBANDS = -563.12116075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40315660 eV
energy without entropy = -90.42831978 energy(sigma->0) = -90.41154433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2317093E-05 (-0.6459870E-07)
number of electron 49.9999948 magnetization
augmentation part 2.0518919 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.81298983
-Hartree energ DENC = -2819.68287229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51432010
PAW double counting = 5804.11628554 -5742.70558773
entropy T*S EENTRO = 0.02516473
eigenvalues EBANDS = -563.11861030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40315892 eV
energy without entropy = -90.42832365 energy(sigma->0) = -90.41154716
--------------------------------------------------------------------------------------------------------
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 -79.7175 2 -79.6616 3 -79.6245 4 -79.6870 5 -93.1195
6 -93.0786 7 -92.9140 8 -92.7336 9 -39.6920 10 -39.7049
11 -39.5862 12 -39.6080 13 -39.4740 14 -39.5159 15 -39.7305
16 -39.6662 17 -39.6859 18 -44.0816
E-fermi : -5.7770 XC(G=0): -2.6714 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2642 2.00000
2 -24.0437 2.00000
3 -23.6621 2.00000
4 -23.3436 2.00000
5 -14.1623 2.00000
6 -13.4377 2.00000
7 -12.6536 2.00000
8 -11.6740 2.00000
9 -10.4788 2.00000
10 -9.7742 2.00000
11 -9.4694 2.00000
12 -9.1309 2.00000
13 -8.9886 2.00000
14 -8.7382 2.00000
15 -8.3514 2.00000
16 -8.1208 2.00000
17 -7.9169 2.00000
18 -7.6957 2.00000
19 -7.2410 2.00000
20 -6.8404 2.00000
21 -6.7216 2.00000
22 -6.4568 2.00002
23 -6.4034 2.00009
24 -6.0563 2.06382
25 -5.9194 1.92791
26 -0.1206 0.00000
27 0.1705 0.00000
28 0.5929 0.00000
29 0.6657 0.00000
30 0.7112 0.00000
31 1.0965 0.00000
32 1.4950 0.00000
33 1.5859 0.00000
34 1.6493 0.00000
35 1.6947 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2648 2.00000
2 -24.0441 2.00000
3 -23.6627 2.00000
4 -23.3440 2.00000
5 -14.1626 2.00000
6 -13.4380 2.00000
7 -12.6540 2.00000
8 -11.6745 2.00000
9 -10.4779 2.00000
10 -9.7749 2.00000
11 -9.4718 2.00000
12 -9.1301 2.00000
13 -8.9887 2.00000
14 -8.7391 2.00000
15 -8.3521 2.00000
16 -8.1209 2.00000
17 -7.9178 2.00000
18 -7.6959 2.00000
19 -7.2421 2.00000
20 -6.8416 2.00000
21 -6.7228 2.00000
22 -6.4579 2.00002
23 -6.4061 2.00008
24 -6.0488 2.06631
25 -5.9274 1.95336
26 0.0022 0.00000
27 0.2712 0.00000
28 0.5256 0.00000
29 0.6419 0.00000
30 0.7692 0.00000
31 0.9349 0.00000
32 1.1911 0.00000
33 1.4949 0.00000
34 1.6653 0.00000
35 1.8111 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2648 2.00000
2 -24.0441 2.00000
3 -23.6627 2.00000
4 -23.3440 2.00000
5 -14.1624 2.00000
6 -13.4380 2.00000
7 -12.6545 2.00000
8 -11.6742 2.00000
9 -10.4766 2.00000
10 -9.7769 2.00000
11 -9.4719 2.00000
12 -9.1309 2.00000
13 -8.9872 2.00000
14 -8.7358 2.00000
15 -8.3526 2.00000
16 -8.1266 2.00000
17 -7.9188 2.00000
18 -7.6977 2.00000
19 -7.2417 2.00000
20 -6.8382 2.00000
21 -6.7226 2.00000
22 -6.4587 2.00002
23 -6.4015 2.00009
24 -6.0567 2.06364
25 -5.9162 1.91693
26 -0.1006 0.00000
27 0.2696 0.00000
28 0.5304 0.00000
29 0.6287 0.00000
30 0.8886 0.00000
31 1.0319 0.00000
32 1.1508 0.00000
33 1.5739 0.00000
34 1.5968 0.00000
35 1.7113 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2648 2.00000
2 -24.0443 2.00000
3 -23.6626 2.00000
4 -23.3439 2.00000
5 -14.1626 2.00000
6 -13.4379 2.00000
7 -12.6542 2.00000
8 -11.6744 2.00000
9 -10.4790 2.00000
10 -9.7746 2.00000
11 -9.4701 2.00000
12 -9.1325 2.00000
13 -8.9881 2.00000
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15 -8.3503 2.00000
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18 -7.6977 2.00000
19 -7.2425 2.00000
20 -6.8395 2.00000
21 -6.7226 2.00000
22 -6.4575 2.00002
23 -6.4044 2.00009
24 -6.0574 2.06340
25 -5.9200 1.93003
26 -0.1072 0.00000
27 0.2174 0.00000
28 0.5327 0.00000
29 0.6459 0.00000
30 0.8676 0.00000
31 1.1058 0.00000
32 1.3188 0.00000
33 1.4566 0.00000
34 1.5624 0.00000
35 1.7024 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2648 2.00000
2 -24.0441 2.00000
3 -23.6627 2.00000
4 -23.3439 2.00000
5 -14.1624 2.00000
6 -13.4379 2.00000
7 -12.6546 2.00000
8 -11.6744 2.00000
9 -10.4754 2.00000
10 -9.7771 2.00000
11 -9.4738 2.00000
12 -9.1296 2.00000
13 -8.9866 2.00000
14 -8.7363 2.00000
15 -8.3527 2.00000
16 -8.1263 2.00000
17 -7.9191 2.00000
18 -7.6971 2.00000
19 -7.2422 2.00000
20 -6.8386 2.00000
21 -6.7226 2.00000
22 -6.4589 2.00002
23 -6.4038 2.00009
24 -6.0486 2.06638
25 -5.9236 1.94154
26 0.0211 0.00000
27 0.3317 0.00000
28 0.5058 0.00000
29 0.6937 0.00000
30 0.8065 0.00000
31 1.0309 0.00000
32 1.1884 0.00000
33 1.2720 0.00000
34 1.4539 0.00000
35 1.6599 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2648 2.00000
2 -24.0441 2.00000
3 -23.6626 2.00000
4 -23.3439 2.00000
5 -14.1624 2.00000
6 -13.4378 2.00000
7 -12.6548 2.00000
8 -11.6741 2.00000
9 -10.4764 2.00000
10 -9.7769 2.00000
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12 -9.1320 2.00000
13 -8.9862 2.00000
14 -8.7361 2.00000
15 -8.3510 2.00000
16 -8.1271 2.00000
17 -7.9185 2.00000
18 -7.6994 2.00000
19 -7.2423 2.00000
20 -6.8368 2.00000
21 -6.7224 2.00000
22 -6.4587 2.00002
23 -6.4019 2.00009
24 -6.0572 2.06348
25 -5.9162 1.91682
26 -0.1050 0.00000
27 0.2742 0.00000
28 0.6471 0.00000
29 0.6559 0.00000
30 0.8690 0.00000
31 0.9873 0.00000
32 1.2856 0.00000
33 1.4140 0.00000
34 1.5166 0.00000
35 1.6792 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2648 2.00000
2 -24.0440 2.00000
3 -23.6627 2.00000
4 -23.3440 2.00000
5 -14.1627 2.00000
6 -13.4378 2.00000
7 -12.6541 2.00000
8 -11.6745 2.00000
9 -10.4776 2.00000
10 -9.7748 2.00000
11 -9.4718 2.00000
12 -9.1310 2.00000
13 -8.9877 2.00000
14 -8.7395 2.00000
15 -8.3507 2.00000
16 -8.1216 2.00000
17 -7.9175 2.00000
18 -7.6970 2.00000
19 -7.2430 2.00000
20 -6.8399 2.00000
21 -6.7228 2.00000
22 -6.4579 2.00002
23 -6.4065 2.00008
24 -6.0489 2.06629
25 -5.9273 1.95309
26 -0.0071 0.00000
27 0.2704 0.00000
28 0.6315 0.00000
29 0.6602 0.00000
30 0.8035 0.00000
31 1.0706 0.00000
32 1.2159 0.00000
33 1.3011 0.00000
34 1.4845 0.00000
35 1.7040 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2643 2.00000
2 -24.0437 2.00000
3 -23.6622 2.00000
4 -23.3436 2.00000
5 -14.1623 2.00000
6 -13.4376 2.00000
7 -12.6545 2.00000
8 -11.6739 2.00000
9 -10.4749 2.00000
10 -9.7767 2.00000
11 -9.4735 2.00000
12 -9.1302 2.00000
13 -8.9854 2.00000
14 -8.7363 2.00000
15 -8.3509 2.00000
16 -8.1264 2.00000
17 -7.9184 2.00000
18 -7.6981 2.00000
19 -7.2422 2.00000
20 -6.8368 2.00000
21 -6.7219 2.00000
22 -6.4584 2.00002
23 -6.4038 2.00009
24 -6.0481 2.06655
25 -5.9230 1.93963
26 0.0092 0.00000
27 0.3066 0.00000
28 0.5542 0.00000
29 0.7676 0.00000
30 0.8912 0.00000
31 1.1015 0.00000
32 1.1929 0.00000
33 1.3131 0.00000
34 1.4091 0.00000
35 1.6727 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
13.686 -16.770 -0.029 -0.019 0.002 0.037 0.024 -0.003
-16.770 20.578 0.037 0.024 -0.003 -0.047 -0.031 0.003
-0.029 0.037 -10.251 0.023 -0.047 12.663 -0.031 0.063
-0.019 0.024 0.023 -10.261 0.066 -0.031 12.677 -0.088
0.002 -0.003 -0.047 0.066 -10.344 0.063 -0.088 12.787
0.037 -0.047 12.663 -0.031 0.063 -15.562 0.041 -0.085
0.024 -0.031 -0.031 12.677 -0.088 0.041 -15.580 0.119
-0.003 0.003 0.063 -0.088 12.787 -0.085 0.119 -15.729
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.101 0.066 -0.008 0.040 0.027 -0.003
0.583 0.141 0.094 0.061 -0.007 0.018 0.012 -0.001
0.101 0.094 2.276 -0.044 0.098 0.281 -0.031 0.065
0.066 0.061 -0.044 2.309 -0.136 -0.031 0.297 -0.091
-0.008 -0.007 0.098 -0.136 2.464 0.065 -0.091 0.407
0.040 0.018 0.281 -0.031 0.065 0.039 -0.009 0.019
0.027 0.012 -0.031 0.297 -0.091 -0.009 0.044 -0.026
-0.003 -0.001 0.065 -0.091 0.407 0.019 -0.026 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -52.72653 895.72270 6.81470 37.60585 -97.53570 -601.95797
Hartree 721.77512 1350.88490 747.03106 10.30478 -50.65315 -444.87253
E(xc) -204.52558 -203.75990 -204.29883 0.08080 -0.09544 -0.23416
Local -1260.18515 -2807.37526 -1327.42531 -44.63601 142.69559 1041.11741
n-local 16.01384 15.86428 17.11747 0.22988 -0.55929 -0.04171
augment 8.06176 7.09975 6.80978 -0.16145 0.27457 -0.00214
Kinetic 761.14558 732.26902 743.81376 -3.52889 5.45196 6.12147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9078986 -1.7614630 -2.6043225 -0.1050381 -0.4214548 0.1303635
in kB -4.6589692 -2.8221762 -4.1725864 -0.1682897 -0.6752454 0.2088654
external PRESSURE = -3.8845773 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.155E+03 0.605E+02 0.321E+02 -.167E+03 -.684E+02 -.781E+00 0.120E+02 0.779E+01 0.319E-04 -.395E-03 -.437E-04
-.265E+02 -.434E+02 0.125E+03 0.131E+02 0.398E+02 -.137E+03 0.134E+02 0.345E+01 0.117E+02 0.284E-03 0.202E-03 0.354E-03
0.435E+02 0.743E+02 -.141E+03 -.370E+02 -.796E+02 0.153E+03 -.641E+01 0.508E+01 -.126E+02 -.369E-03 -.198E-03 -.224E-04
0.130E+02 -.185E+03 -.206E+02 0.111E+02 0.208E+03 0.385E+02 -.239E+02 -.226E+02 -.180E+02 -.154E-03 0.245E-03 0.171E-03
0.951E+02 0.145E+03 0.706E+00 -.973E+02 -.148E+03 -.886E+00 0.217E+01 0.287E+01 0.352E+00 -.254E-03 -.288E-03 0.293E-04
-.155E+03 0.678E+02 0.256E+02 0.159E+03 -.686E+02 -.257E+02 -.392E+01 0.795E+00 0.955E-01 0.310E-03 -.459E-03 0.124E-03
0.954E+02 -.412E+02 -.140E+03 -.968E+02 0.428E+02 0.142E+03 0.127E+01 -.175E+01 -.199E+01 -.158E-03 0.553E-04 0.106E-03
-.471E+02 -.144E+03 0.411E+02 0.475E+02 0.147E+03 -.409E+02 -.472E+00 -.302E+01 -.222E+00 -.857E-05 0.576E-03 0.224E-04
0.301E+01 0.449E+02 -.231E+02 -.264E+01 -.478E+02 0.248E+02 -.378E+00 0.277E+01 -.163E+01 -.592E-04 -.442E-04 -.217E-04
0.434E+02 0.170E+02 0.272E+02 -.459E+02 -.171E+02 -.291E+02 0.249E+01 0.922E-01 0.191E+01 -.275E-04 -.478E-04 0.141E-04
-.300E+02 0.284E+02 0.351E+02 0.313E+02 -.302E+02 -.376E+02 -.130E+01 0.170E+01 0.241E+01 0.252E-04 -.601E-04 0.329E-04
-.429E+02 0.286E+01 -.290E+02 0.449E+02 -.244E+01 0.314E+02 -.199E+01 -.396E+00 -.239E+01 0.270E-04 -.379E-04 -.270E-04
0.478E+02 -.294E+01 -.176E+02 -.508E+02 0.281E+01 0.179E+02 0.307E+01 0.194E+00 -.404E+00 0.698E-05 -.451E-06 0.916E-05
-.955E+01 -.143E+02 -.471E+02 0.110E+02 0.151E+02 0.499E+02 -.147E+01 -.805E+00 -.277E+01 -.434E-04 0.222E-04 -.178E-05
0.247E+02 -.302E+02 0.167E+02 -.275E+02 0.316E+02 -.170E+02 0.277E+01 -.132E+01 0.326E+00 0.768E-05 0.690E-04 0.169E-04
-.248E+02 -.206E+02 0.321E+02 0.265E+02 0.214E+02 -.345E+02 -.173E+01 -.779E+00 0.245E+01 -.195E-04 0.553E-04 0.264E-04
-.257E+02 -.263E+02 -.244E+02 0.271E+02 0.273E+02 0.270E+02 -.131E+01 -.968E+00 -.267E+01 -.389E-04 0.428E-04 -.424E-04
0.428E+02 -.237E+02 0.857E+02 -.456E+02 0.242E+02 -.939E+02 0.273E+01 -.446E+00 0.799E+01 -.410E-04 0.433E-04 -.484E-04
-----------------------------------------------------------------------------------------------
0.158E+02 0.325E+01 0.764E+01 0.924E-13 -.178E-13 0.426E-13 -.158E+02 -.323E+01 -.764E+01 -.481E-03 -.219E-03 0.698E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57827 2.64461 4.84258 0.055207 0.015094 -0.082470
5.43239 4.92943 3.71121 -0.020977 -0.071895 -0.025049
3.04177 3.60915 6.85926 0.064019 -0.216755 -0.082131
2.97999 6.26517 6.29564 0.139379 0.308465 -0.060264
3.24788 2.40894 5.75948 -0.093695 0.154477 0.171509
5.88442 3.47611 4.30849 0.047250 -0.087961 0.031611
2.51079 5.08734 7.33541 -0.139749 -0.190740 0.314785
5.65700 6.55807 3.68710 -0.054797 0.084297 -0.030116
3.41849 1.13889 6.50274 0.000339 -0.079733 0.031382
2.06382 2.37034 4.85609 -0.019177 -0.018297 -0.036026
6.48660 2.69199 3.20409 0.026973 -0.057366 -0.017512
6.83365 3.67032 5.44199 0.004553 0.017456 -0.000778
1.02679 4.99853 7.51167 0.075512 0.061632 -0.125030
3.17998 5.44967 8.60603 0.025380 -0.031976 0.045485
4.31485 7.18581 3.53792 -0.044428 0.071989 0.002086
6.49813 6.93223 2.51034 0.008748 -0.005905 0.047755
6.29566 7.01790 4.95187 0.047879 0.031619 0.007997
2.65038 6.29069 5.38866 -0.122416 0.015601 -0.193235
-----------------------------------------------------------------------------------
total drift: -0.006245 0.023033 0.004797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4031589211 eV
energy without entropy= -90.4283236511 energy(sigma->0) = -90.41154716
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.985 0.004 4.222
2 1.234 2.980 0.005 4.218
3 1.234 2.980 0.004 4.218
4 1.244 2.956 0.011 4.210
5 0.670 0.959 0.313 1.942
6 0.670 0.961 0.313 1.944
7 0.675 0.967 0.308 1.949
8 0.688 0.980 0.206 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.78 1.16 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 161.231
User time (sec): 160.467
System time (sec): 0.764
Elapsed time (sec): 161.484
Maximum memory used (kb): 895164.
Average memory used (kb): N/A
Minor page faults: 176903
Major page faults: 0
Voluntary context switches: 4311