./iterations/neb0_image01_iter177_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:44:41
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 0.465 0.254 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.377 0.672- 5 1.64 7 1.64
4 0.268 0.641 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.260 0.474- 5 1.49
11 0.667 0.250 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.677 0.320- 8 1.49
16 0.638 0.707 0.276- 8 1.49
17 0.557 0.685 0.504- 8 1.50
18 0.356 0.678 0.609- 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)
0.464883770 0.254255860 0.476931990
0.556639900 0.476647000 0.352872840
0.325345130 0.377039590 0.672100920
0.267928490 0.641051870 0.628753330
0.327127370 0.251023770 0.566391290
0.597929010 0.335995600 0.427020300
0.256154180 0.513405670 0.732733130
0.537860060 0.639796900 0.362733600
0.326577640 0.124232330 0.644231520
0.210359900 0.259703390 0.474021910
0.667014900 0.250471770 0.327143990
0.684250830 0.366984520 0.544846950
0.109706350 0.493910290 0.750970230
0.327107980 0.540587450 0.861108740
0.399690200 0.676717190 0.319644360
0.638495660 0.707301040 0.276219270
0.557407520 0.685455340 0.504452960
0.355607030 0.677938260 0.608880580
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)
0.46488377 0.25425586 0.47693199
0.55663990 0.47664700 0.35287284
0.32534513 0.37703959 0.67210092
0.26792849 0.64105187 0.62875333
0.32712737 0.25102377 0.56639129
0.59792901 0.33599560 0.42702030
0.25615418 0.51340567 0.73273313
0.53786006 0.63979690 0.36273360
0.32657764 0.12423233 0.64423152
0.21035990 0.25970339 0.47402191
0.66701490 0.25047177 0.32714399
0.68425083 0.36698452 0.54484695
0.10970635 0.49391029 0.75097023
0.32710798 0.54058745 0.86110874
0.39969020 0.67671719 0.31964436
0.63849566 0.70730104 0.27621927
0.55740752 0.68545534 0.50445296
0.35560703 0.67793826 0.60888058
position of ions in cartesian coordinates (Angst):
4.64883770 2.54255860 4.76931990
5.56639900 4.76647000 3.52872840
3.25345130 3.77039590 6.72100920
2.67928490 6.41051870 6.28753330
3.27127370 2.51023770 5.66391290
5.97929010 3.35995600 4.27020300
2.56154180 5.13405670 7.32733130
5.37860060 6.39796900 3.62733600
3.26577640 1.24232330 6.44231520
2.10359900 2.59703390 4.74021910
6.67014900 2.50471770 3.27143990
6.84250830 3.66984520 5.44846950
1.09706350 4.93910290 7.50970230
3.27107980 5.40587450 8.61108740
3.99690200 6.76717190 3.19644360
6.38495660 7.07301040 2.76219270
5.57407520 6.85455340 5.04452960
3.55607030 6.77938260 6.08880580
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654032E+03 (-0.1429635E+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 = 838.26519222
-Hartree energ DENC = -2633.22686443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82790853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00081100
eigenvalues EBANDS = -272.18867198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.40319333 eV
energy without entropy = 365.40238233 energy(sigma->0) = 365.40292300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3622563E+03 (-0.3493191E+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 = 838.26519222
-Hartree energ DENC = -2633.22686443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82790853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00298145
eigenvalues EBANDS = -634.44716535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.14687041 eV
energy without entropy = 3.14388896 energy(sigma->0) = 3.14587659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9872477E+02 (-0.9837614E+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 = 838.26519222
-Hartree energ DENC = -2633.22686443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82790853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02331576
eigenvalues EBANDS = -733.19226551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57789545 eV
energy without entropy = -95.60121120 energy(sigma->0) = -95.58566736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4626924E+01 (-0.4615912E+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 = 838.26519222
-Hartree energ DENC = -2633.22686443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82790853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03124940
eigenvalues EBANDS = -737.82712296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20481925 eV
energy without entropy = -100.23606865 energy(sigma->0) = -100.21523572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9309055E-01 (-0.9304208E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6725001 magnetization
Broyden mixing:
rms(total) = 0.22187E+01 rms(broyden)= 0.22177E+01
rms(prec ) = 0.27287E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2633.22686443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82790853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03081663
eigenvalues EBANDS = -737.91978073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29790980 eV
energy without entropy = -100.32872642 energy(sigma->0) = -100.30818200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8621793E+01 (-0.3102687E+01)
number of electron 49.9999951 magnetization
augmentation part 2.1087040 magnetization
Broyden mixing:
rms(total) = 0.11639E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.12958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2736.09497893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59399559
PAW double counting = 3101.21990148 -3039.63040590
entropy T*S EENTRO = 0.02679106
eigenvalues EBANDS = -631.69176356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67611685 eV
energy without entropy = -91.70290791 energy(sigma->0) = -91.68504720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7962151E+00 (-0.1830493E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0220859 magnetization
Broyden mixing:
rms(total) = 0.48369E+00 rms(broyden)= 0.48362E+00
rms(prec ) = 0.58844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
1.1418 1.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2762.07279651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67419166
PAW double counting = 4715.32888535 -4653.84730606
entropy T*S EENTRO = 0.02604052
eigenvalues EBANDS = -606.88926016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87990179 eV
energy without entropy = -90.90594231 energy(sigma->0) = -90.88858197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3731686E+00 (-0.5471808E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0448268 magnetization
Broyden mixing:
rms(total) = 0.16741E+00 rms(broyden)= 0.16739E+00
rms(prec ) = 0.22644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.1987 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2776.89073825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91000248
PAW double counting = 5429.62874339 -5368.14743292
entropy T*S EENTRO = 0.02311919
eigenvalues EBANDS = -592.93077051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50673322 eV
energy without entropy = -90.52985241 energy(sigma->0) = -90.51443961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8223428E-01 (-0.1306602E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0482451 magnetization
Broyden mixing:
rms(total) = 0.42436E-01 rms(broyden)= 0.42414E-01
rms(prec ) = 0.83276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
2.3852 1.1104 1.1104 1.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2792.56937315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92746858
PAW double counting = 5732.05749516 -5670.63087637
entropy T*S EENTRO = 0.02170883
eigenvalues EBANDS = -578.13126541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42449894 eV
energy without entropy = -90.44620777 energy(sigma->0) = -90.43173522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4523632E-02 (-0.4732188E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0373543 magnetization
Broyden mixing:
rms(total) = 0.32582E-01 rms(broyden)= 0.32567E-01
rms(prec ) = 0.54470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
2.2286 2.2286 0.9313 1.1340 1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2800.98702657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29135826
PAW double counting = 5768.67056421 -5707.25941233
entropy T*S EENTRO = 0.02087626
eigenvalues EBANDS = -570.05667854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41997531 eV
energy without entropy = -90.44085157 energy(sigma->0) = -90.42693406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4230806E-02 (-0.8788682E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0416839 magnetization
Broyden mixing:
rms(total) = 0.11553E-01 rms(broyden)= 0.11549E-01
rms(prec ) = 0.30869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
2.6506 1.9755 1.0084 1.2159 1.1997 1.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2801.52518669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21566095
PAW double counting = 5710.37009363 -5648.92292493
entropy T*S EENTRO = 0.02077505
eigenvalues EBANDS = -569.48296753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42420611 eV
energy without entropy = -90.44498117 energy(sigma->0) = -90.43113113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3046150E-02 (-0.6145351E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0442265 magnetization
Broyden mixing:
rms(total) = 0.12808E-01 rms(broyden)= 0.12801E-01
rms(prec ) = 0.23025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.6133 2.6133 0.9543 1.1381 1.1381 1.0556 1.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2804.27195658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30962418
PAW double counting = 5717.26474317 -5655.81031105
entropy T*S EENTRO = 0.02041652
eigenvalues EBANDS = -566.84011191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42725226 eV
energy without entropy = -90.44766878 energy(sigma->0) = -90.43405777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2620275E-02 (-0.1464571E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0424491 magnetization
Broyden mixing:
rms(total) = 0.78395E-02 rms(broyden)= 0.78380E-02
rms(prec ) = 0.14755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
3.2428 2.5865 1.9285 0.9323 1.0948 1.0948 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2805.27433387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30705404
PAW double counting = 5701.42301028 -5639.96572761
entropy T*S EENTRO = 0.02025155
eigenvalues EBANDS = -565.84047034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42987254 eV
energy without entropy = -90.45012409 energy(sigma->0) = -90.43662306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3387658E-02 (-0.1719028E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0409598 magnetization
Broyden mixing:
rms(total) = 0.76278E-02 rms(broyden)= 0.76242E-02
rms(prec ) = 0.10791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
4.2441 2.4184 2.4184 1.1621 1.1621 1.0298 0.8810 0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2806.77419968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34547369
PAW double counting = 5711.22213146 -5649.76464456
entropy T*S EENTRO = 0.02000520
eigenvalues EBANDS = -564.38236972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43326020 eV
energy without entropy = -90.45326540 energy(sigma->0) = -90.43992860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1349326E-02 (-0.2914824E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0403768 magnetization
Broyden mixing:
rms(total) = 0.54908E-02 rms(broyden)= 0.54901E-02
rms(prec ) = 0.77941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
4.6577 2.4969 2.4969 1.0643 1.0643 1.1289 1.1289 1.0368 0.9456 0.9456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2807.20124048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35628946
PAW double counting = 5712.26847337 -5650.81249914
entropy T*S EENTRO = 0.01991635
eigenvalues EBANDS = -563.96589251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43460952 eV
energy without entropy = -90.45452588 energy(sigma->0) = -90.44124831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1355957E-02 (-0.1113586E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0425512 magnetization
Broyden mixing:
rms(total) = 0.39764E-02 rms(broyden)= 0.39703E-02
rms(prec ) = 0.55699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7919
5.5248 2.6845 2.6845 1.6200 1.0465 1.0465 1.0835 1.0835 1.0331 1.0331
0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2807.10031061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34136670
PAW double counting = 5706.73934111 -5645.27956156
entropy T*S EENTRO = 0.01999016
eigenvalues EBANDS = -564.05713468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43596548 eV
energy without entropy = -90.45595564 energy(sigma->0) = -90.44262887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.8184664E-03 (-0.1716850E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0423243 magnetization
Broyden mixing:
rms(total) = 0.32532E-02 rms(broyden)= 0.32529E-02
rms(prec ) = 0.40636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7881
6.1240 2.8353 2.2012 2.2012 0.9935 0.9935 1.0974 1.0974 1.0447 1.0447
0.9609 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2807.19969041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34150675
PAW double counting = 5707.55069175 -5646.09245807
entropy T*S EENTRO = 0.01999943
eigenvalues EBANDS = -563.95717681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43678395 eV
energy without entropy = -90.45678338 energy(sigma->0) = -90.44345042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2092751E-03 (-0.3396712E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0423642 magnetization
Broyden mixing:
rms(total) = 0.25051E-02 rms(broyden)= 0.25050E-02
rms(prec ) = 0.32026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8971
6.7922 3.3996 2.5116 2.0717 1.0818 1.0818 1.5243 1.1314 1.1314 1.0726
1.0726 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2807.13264740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33627904
PAW double counting = 5706.86817371 -5645.40903850
entropy T*S EENTRO = 0.01996106
eigenvalues EBANDS = -564.02006455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43699322 eV
energy without entropy = -90.45695428 energy(sigma->0) = -90.44364691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3069660E-03 (-0.1019811E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0417464 magnetization
Broyden mixing:
rms(total) = 0.86162E-03 rms(broyden)= 0.85975E-03
rms(prec ) = 0.11187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
6.9996 3.8258 2.5710 2.1867 1.0484 1.0484 1.4100 1.1147 1.1147 1.1525
1.1525 0.9505 0.8359 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2807.19200800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33951294
PAW double counting = 5711.27873364 -5649.82020751
entropy T*S EENTRO = 0.01989058
eigenvalues EBANDS = -563.96356526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43730019 eV
energy without entropy = -90.45719077 energy(sigma->0) = -90.44393038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4275876E-04 (-0.2639613E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0417177 magnetization
Broyden mixing:
rms(total) = 0.76473E-03 rms(broyden)= 0.76412E-03
rms(prec ) = 0.94817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8445
7.2758 3.9091 2.5960 2.1709 1.6301 1.0647 1.0647 1.1360 1.1360 1.1588
1.1588 0.9657 0.8701 0.7657 0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2807.18464039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33896728
PAW double counting = 5710.76625560 -5649.30772574
entropy T*S EENTRO = 0.01991003
eigenvalues EBANDS = -563.97045312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43734295 eV
energy without entropy = -90.45725297 energy(sigma->0) = -90.44397962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.3499317E-04 (-0.6318289E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0416730 magnetization
Broyden mixing:
rms(total) = 0.79484E-03 rms(broyden)= 0.79475E-03
rms(prec ) = 0.99417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
7.4367 4.3036 2.6894 2.4707 2.0310 1.1007 1.1007 1.0725 1.0725 1.1495
1.1495 1.1526 0.9338 0.9338 0.9141 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2807.19396061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33981632
PAW double counting = 5710.55863984 -5649.10041621
entropy T*S EENTRO = 0.01992364
eigenvalues EBANDS = -563.96172433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43737794 eV
energy without entropy = -90.45730157 energy(sigma->0) = -90.44401915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.3784508E-04 (-0.6642627E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0416435 magnetization
Broyden mixing:
rms(total) = 0.51730E-03 rms(broyden)= 0.51723E-03
rms(prec ) = 0.65485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8882
7.6131 4.5378 2.7906 2.5850 2.1445 1.4771 1.1190 1.1190 1.0473 1.0473
1.0765 1.0765 1.0021 1.0021 0.8675 0.8675 0.7258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2807.18310169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33953108
PAW double counting = 5709.70882013 -5648.25058261
entropy T*S EENTRO = 0.01993014
eigenvalues EBANDS = -563.97235625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43741578 eV
energy without entropy = -90.45734592 energy(sigma->0) = -90.44405916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4106702E-05 (-0.5626887E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0416435 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.26519222
-Hartree energ DENC = -2807.17319664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33895095
PAW double counting = 5709.36435149 -5647.90589292
entropy T*S EENTRO = 0.01992446
eigenvalues EBANDS = -563.98190064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43741989 eV
energy without entropy = -90.45734435 energy(sigma->0) = -90.44406138
--------------------------------------------------------------------------------------------------------
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 -79.7082 2 -79.7511 3 -79.6619 4 -79.5743 5 -93.1570
6 -93.1429 7 -92.9390 8 -92.9150 9 -39.6852 10 -39.6938
11 -39.6679 12 -39.6522 13 -39.5757 14 -39.5132 15 -39.7952
16 -39.8559 17 -39.9625 18 -43.8614
E-fermi : -5.8297 XC(G=0): -2.6589 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1965 2.00000
2 -24.0082 2.00000
3 -23.6785 2.00000
4 -23.3477 2.00000
5 -14.1253 2.00000
6 -13.4094 2.00000
7 -12.6515 2.00000
8 -11.6110 2.00000
9 -10.6156 2.00000
10 -9.7316 2.00000
11 -9.4701 2.00000
12 -9.2367 2.00000
13 -9.0453 2.00000
14 -8.5970 2.00000
15 -8.4617 2.00000
16 -8.2163 2.00000
17 -7.9492 2.00000
18 -7.7711 2.00000
19 -7.1299 2.00000
20 -6.9005 2.00000
21 -6.7548 2.00000
22 -6.5695 2.00000
23 -6.3211 2.00280
24 -6.1942 2.02716
25 -5.9853 1.96848
26 -0.0237 0.00000
27 0.0449 0.00000
28 0.5191 0.00000
29 0.6550 0.00000
30 0.7087 0.00000
31 1.0757 0.00000
32 1.3580 0.00000
33 1.4844 0.00000
34 1.6285 0.00000
35 1.6461 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1970 2.00000
2 -24.0088 2.00000
3 -23.6790 2.00000
4 -23.3482 2.00000
5 -14.1255 2.00000
6 -13.4097 2.00000
7 -12.6521 2.00000
8 -11.6113 2.00000
9 -10.6152 2.00000
10 -9.7314 2.00000
11 -9.4726 2.00000
12 -9.2372 2.00000
13 -9.0451 2.00000
14 -8.5974 2.00000
15 -8.4618 2.00000
16 -8.2160 2.00000
17 -7.9502 2.00000
18 -7.7718 2.00000
19 -7.1322 2.00000
20 -6.9024 2.00000
21 -6.7554 2.00000
22 -6.5705 2.00000
23 -6.3227 2.00270
24 -6.1890 2.02914
25 -5.9910 1.98337
26 0.0021 0.00000
27 0.1521 0.00000
28 0.5786 0.00000
29 0.6610 0.00000
30 0.7535 0.00000
31 0.9109 0.00000
32 1.2258 0.00000
33 1.4208 0.00000
34 1.6127 0.00000
35 1.6881 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1970 2.00000
2 -24.0088 2.00000
3 -23.6790 2.00000
4 -23.3481 2.00000
5 -14.1252 2.00000
6 -13.4095 2.00000
7 -12.6529 2.00000
8 -11.6116 2.00000
9 -10.6135 2.00000
10 -9.7325 2.00000
11 -9.4708 2.00000
12 -9.2373 2.00000
13 -9.0450 2.00000
14 -8.5958 2.00000
15 -8.4653 2.00000
16 -8.2182 2.00000
17 -7.9532 2.00000
18 -7.7713 2.00000
19 -7.1290 2.00000
20 -6.9028 2.00000
21 -6.7596 2.00000
22 -6.5687 2.00000
23 -6.3175 2.00303
24 -6.1937 2.02734
25 -5.9811 1.95646
26 -0.0053 0.00000
27 0.0769 0.00000
28 0.4839 0.00000
29 0.6518 0.00000
30 0.9488 0.00000
31 0.9618 0.00000
32 1.0682 0.00000
33 1.4013 0.00000
34 1.5546 0.00000
35 1.6982 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1971 2.00000
2 -24.0088 2.00000
3 -23.6790 2.00000
4 -23.3481 2.00000
5 -14.1256 2.00000
6 -13.4094 2.00000
7 -12.6520 2.00000
8 -11.6118 2.00000
9 -10.6154 2.00000
10 -9.7322 2.00000
11 -9.4713 2.00000
12 -9.2389 2.00000
13 -9.0434 2.00000
14 -8.5957 2.00000
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16 -8.2180 2.00000
17 -7.9505 2.00000
18 -7.7716 2.00000
19 -7.1312 2.00000
20 -6.8993 2.00000
21 -6.7559 2.00000
22 -6.5696 2.00000
23 -6.3226 2.00271
24 -6.1967 2.02624
25 -5.9859 1.97016
26 -0.0027 0.00000
27 0.1701 0.00000
28 0.4536 0.00000
29 0.6674 0.00000
30 0.7755 0.00000
31 0.9984 0.00000
32 1.1570 0.00000
33 1.4050 0.00000
34 1.5763 0.00000
35 1.6576 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1970 2.00000
2 -24.0088 2.00000
3 -23.6790 2.00000
4 -23.3481 2.00000
5 -14.1252 2.00000
6 -13.4095 2.00000
7 -12.6531 2.00000
8 -11.6114 2.00000
9 -10.6129 2.00000
10 -9.7318 2.00000
11 -9.4729 2.00000
12 -9.2373 2.00000
13 -9.0444 2.00000
14 -8.5957 2.00000
15 -8.4650 2.00000
16 -8.2175 2.00000
17 -7.9536 2.00000
18 -7.7712 2.00000
19 -7.1309 2.00000
20 -6.9035 2.00000
21 -6.7592 2.00000
22 -6.5689 2.00000
23 -6.3184 2.00297
24 -6.1879 2.02955
25 -5.9858 1.96983
26 0.0220 0.00000
27 0.1423 0.00000
28 0.5754 0.00000
29 0.7054 0.00000
30 0.8408 0.00000
31 1.0191 0.00000
32 1.1934 0.00000
33 1.2508 0.00000
34 1.4549 0.00000
35 1.5287 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1971 2.00000
2 -24.0087 2.00000
3 -23.6789 2.00000
4 -23.3482 2.00000
5 -14.1253 2.00000
6 -13.4092 2.00000
7 -12.6532 2.00000
8 -11.6117 2.00000
9 -10.6131 2.00000
10 -9.7326 2.00000
11 -9.4715 2.00000
12 -9.2392 2.00000
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14 -8.5940 2.00000
15 -8.4656 2.00000
16 -8.2195 2.00000
17 -7.9539 2.00000
18 -7.7712 2.00000
19 -7.1296 2.00000
20 -6.9004 2.00000
21 -6.7597 2.00000
22 -6.5678 2.00000
23 -6.3185 2.00296
24 -6.1954 2.02670
25 -5.9807 1.95526
26 0.0294 0.00000
27 0.1480 0.00000
28 0.5111 0.00000
29 0.6731 0.00000
30 0.8220 0.00000
31 1.0008 0.00000
32 1.1011 0.00000
33 1.2789 0.00000
34 1.4445 0.00000
35 1.7424 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1968 2.00000
2 -24.0088 2.00000
3 -23.6789 2.00000
4 -23.3483 2.00000
5 -14.1256 2.00000
6 -13.4094 2.00000
7 -12.6522 2.00000
8 -11.6115 2.00000
9 -10.6147 2.00000
10 -9.7314 2.00000
11 -9.4731 2.00000
12 -9.2389 2.00000
13 -9.0428 2.00000
14 -8.5955 2.00000
15 -8.4621 2.00000
16 -8.2172 2.00000
17 -7.9510 2.00000
18 -7.7719 2.00000
19 -7.1330 2.00000
20 -6.9002 2.00000
21 -6.7555 2.00000
22 -6.5698 2.00000
23 -6.3236 2.00265
24 -6.1906 2.02850
25 -5.9906 1.98231
26 0.0133 0.00000
27 0.2522 0.00000
28 0.6035 0.00000
29 0.6553 0.00000
30 0.8032 0.00000
31 0.9797 0.00000
32 1.1825 0.00000
33 1.2564 0.00000
34 1.3829 0.00000
35 1.5606 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1967 2.00000
2 -24.0083 2.00000
3 -23.6785 2.00000
4 -23.3478 2.00000
5 -14.1251 2.00000
6 -13.4090 2.00000
7 -12.6530 2.00000
8 -11.6111 2.00000
9 -10.6122 2.00000
10 -9.7316 2.00000
11 -9.4732 2.00000
12 -9.2388 2.00000
13 -9.0418 2.00000
14 -8.5934 2.00000
15 -8.4649 2.00000
16 -8.2183 2.00000
17 -7.9539 2.00000
18 -7.7708 2.00000
19 -7.1309 2.00000
20 -6.9007 2.00000
21 -6.7590 2.00000
22 -6.5678 2.00000
23 -6.3187 2.00295
24 -6.1889 2.02915
25 -5.9850 1.96756
26 0.0530 0.00000
27 0.2103 0.00000
28 0.5671 0.00000
29 0.6561 0.00000
30 0.9417 0.00000
31 1.0751 0.00000
32 1.1393 0.00000
33 1.2780 0.00000
34 1.4171 0.00000
35 1.5275 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
13.684 -16.767 -0.038 -0.019 0.002 0.048 0.024 -0.002
-16.767 20.574 0.048 0.024 -0.003 -0.061 -0.030 0.003
-0.038 0.048 -10.248 0.015 -0.039 12.660 -0.020 0.051
-0.019 0.024 0.015 -10.258 0.064 -0.020 12.673 -0.086
0.002 -0.003 -0.039 0.064 -10.349 0.051 -0.086 12.794
0.048 -0.061 12.660 -0.020 0.051 -15.558 0.027 -0.069
0.024 -0.030 -0.020 12.673 -0.086 0.027 -15.575 0.116
-0.002 0.003 0.051 -0.086 12.794 -0.069 0.116 -15.739
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.132 0.064 -0.006 0.053 0.026 -0.002
0.577 0.140 0.123 0.061 -0.006 0.024 0.012 -0.001
0.132 0.123 2.264 -0.029 0.078 0.276 -0.020 0.053
0.064 0.061 -0.029 2.296 -0.130 -0.020 0.291 -0.089
-0.006 -0.006 0.078 -0.130 2.466 0.053 -0.089 0.413
0.053 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.002 -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 -1.70715 877.57218 -37.60184 -52.18547 -62.34821 -602.56626
Hartree 723.39615 1328.42882 755.34934 -52.03976 -30.75145 -425.25087
E(xc) -204.04034 -203.53515 -204.34570 0.04811 -0.06029 -0.38225
Local -1294.98104 -2764.43010 -1311.73483 110.19202 88.52244 1011.06607
n-local 16.90614 16.37550 15.97416 0.39991 -0.75091 -0.26418
augment 6.83837 6.78129 8.14847 -0.46344 0.33269 0.70913
Kinetic 742.62028 728.20939 763.34410 -5.94751 4.91927 16.55814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4345300 -3.0650140 -3.3332411 0.0038497 -0.1364624 -0.1302231
in kB -5.5027261 -4.9106960 -5.3404433 0.0061679 -0.2186370 -0.2086405
external PRESSURE = -5.2512884 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
-----------------------------------------------------------------------------------------------
-.276E+02 0.169E+03 0.560E+02 0.284E+02 -.184E+03 -.638E+02 -.877E+00 0.155E+02 0.779E+01 -.131E-03 0.219E-04 0.369E-03
-.549E+02 -.364E+02 0.141E+03 0.507E+02 0.312E+02 -.158E+03 0.425E+01 0.519E+01 0.169E+02 0.314E-03 0.545E-04 -.517E-03
0.123E+02 0.547E+02 -.128E+03 0.807E+00 -.566E+02 0.138E+03 -.131E+02 0.167E+01 -.938E+01 0.114E-03 -.218E-03 0.278E-03
0.104E+03 -.165E+03 0.203E+02 -.138E+03 0.175E+03 -.328E+02 0.343E+02 -.992E+01 0.124E+02 -.847E-03 0.845E-03 0.389E-03
0.110E+03 0.134E+03 0.422E+00 -.112E+03 -.136E+03 -.629E+00 0.283E+01 0.242E+01 0.270E+00 -.479E-03 -.322E-03 0.430E-03
-.157E+03 0.655E+02 0.154E+02 0.161E+03 -.665E+02 -.148E+02 -.359E+01 0.104E+01 -.667E+00 0.420E-03 0.285E-03 -.150E-03
0.832E+02 -.275E+02 -.144E+03 -.846E+02 0.289E+02 0.147E+03 0.138E+01 -.132E+01 -.248E+01 -.164E-03 0.829E-03 -.235E-03
-.192E+02 -.144E+03 0.398E+02 0.187E+02 0.147E+03 -.398E+02 0.403E+00 -.312E+01 -.591E-02 0.175E-04 0.629E-04 -.141E-03
0.905E+01 0.438E+02 -.236E+02 -.906E+01 -.465E+02 0.253E+02 0.105E-01 0.271E+01 -.167E+01 -.642E-04 -.935E-04 0.766E-04
0.439E+02 0.131E+02 0.277E+02 -.464E+02 -.129E+02 -.296E+02 0.246E+01 -.179E+00 0.196E+01 -.621E-04 -.397E-04 0.667E-04
-.323E+02 0.299E+02 0.311E+02 0.338E+02 -.317E+02 -.332E+02 -.149E+01 0.185E+01 0.217E+01 0.469E-04 -.352E-04 -.721E-04
-.416E+02 -.267E+00 -.309E+02 0.434E+02 0.896E+00 0.333E+02 -.181E+01 -.638E+00 -.247E+01 0.640E-04 0.220E-04 0.739E-04
0.480E+02 0.200E+01 -.188E+02 -.511E+02 -.240E+01 0.192E+02 0.313E+01 0.396E+00 -.392E+00 -.641E-04 0.523E-04 0.288E-04
-.108E+02 -.117E+02 -.461E+02 0.123E+02 0.123E+02 0.488E+02 -.149E+01 -.565E+00 -.271E+01 0.245E-05 0.779E-04 0.559E-04
0.293E+02 -.235E+02 0.230E+02 -.321E+02 0.242E+02 -.239E+02 0.290E+01 -.764E+00 0.900E+00 0.855E-05 0.299E-04 -.266E-04
-.270E+02 -.271E+02 0.252E+02 0.292E+02 0.285E+02 -.270E+02 -.212E+01 -.142E+01 0.183E+01 -.296E-05 0.280E-04 -.571E-04
-.181E+02 -.285E+02 -.249E+02 0.185E+02 0.294E+02 0.277E+02 -.473E+00 -.924E+00 -.279E+01 -.794E-05 0.506E-04 0.430E-04
-.704E+02 -.557E+02 0.129E+02 0.777E+02 0.590E+02 -.147E+02 -.732E+01 -.331E+01 0.185E+01 -.611E-03 -.137E-03 0.183E-03
-----------------------------------------------------------------------------------------------
-.194E+02 -.866E+01 -.234E+02 -.284E-13 0.426E-13 -.231E-13 0.194E+02 0.865E+01 0.235E+02 -.145E-02 0.151E-02 0.796E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64884 2.54256 4.76932 -0.077290 -0.022401 0.030886
5.56640 4.76647 3.52873 0.010590 -0.018946 0.001627
3.25345 3.77040 6.72101 0.003065 -0.186936 -0.104936
2.67928 6.41052 6.28753 -0.004265 0.020238 -0.046825
3.27127 2.51024 5.66391 0.067332 0.116649 0.063025
5.97929 3.35996 4.27020 0.032059 0.005787 -0.007046
2.56154 5.13406 7.32733 -0.036450 0.051395 0.084263
5.37860 6.39797 3.62734 -0.091383 0.015018 -0.018891
3.26578 1.24232 6.44232 -0.002248 0.013615 -0.019068
2.10360 2.59703 4.74022 0.015077 0.001798 0.019307
6.67015 2.50472 3.27144 -0.007334 0.018110 0.022339
6.84251 3.66985 5.44847 -0.022507 -0.008378 -0.024291
1.09706 4.93910 7.50970 0.056782 -0.001779 -0.011285
3.27108 5.40587 8.61109 -0.028593 -0.003006 -0.038181
3.99690 6.76717 3.19644 0.070726 -0.021620 0.000872
6.38496 7.07301 2.76219 0.013772 0.008851 0.001605
5.57408 6.85455 5.04453 -0.014267 0.003047 0.008696
3.55607 6.77938 6.08881 0.014931 0.008559 0.037903
-----------------------------------------------------------------------------------
total drift: 0.004230 -0.007792 0.006196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4374198913 eV
energy without entropy= -90.4573443515 energy(sigma->0) = -90.44406138
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.234 2.975 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.946 0.010 4.202
5 0.670 0.953 0.305 1.928
6 0.670 0.956 0.308 1.934
7 0.674 0.961 0.301 1.936
8 0.687 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 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 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 162.618
User time (sec): 161.718
System time (sec): 0.900
Elapsed time (sec): 162.792
Maximum memory used (kb): 890556.
Average memory used (kb): N/A
Minor page faults: 180690
Major page faults: 0
Voluntary context switches: 3908