./iterations/neb0_image08_iter11_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:58:19
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 0.470 0.220 0.492- 5 1.62 6 1.65
2 0.561 0.454 0.393- 6 1.64 8 1.69
3 0.328 0.360 0.675- 7 1.62 5 1.69
4 0.363 0.598 0.544- 8 1.67 7 1.70
5 0.335 0.220 0.581- 9 1.47 10 1.48 1 1.62 3 1.69
6 0.604 0.303 0.442- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.292 0.518 0.676- 14 1.53 13 1.54 3 1.62 4 1.70
8 0.499 0.603 0.446- 17 1.50 16 1.57 4 1.67 2 1.69
9 0.339 0.108 0.678- 5 1.47
10 0.217 0.216 0.491- 5 1.48
11 0.662 0.230 0.326- 6 1.49
12 0.701 0.314 0.555- 6 1.49
13 0.138 0.525 0.678- 7 1.54
14 0.345 0.565 0.812- 7 1.53
15 0.328 0.851 0.417- 18 0.70
16 0.510 0.681 0.310- 8 1.57
17 0.602 0.670 0.530- 8 1.50
18 0.315 0.837 0.484- 15 0.70
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)
0.470217300 0.219877850 0.491634370
0.561302320 0.454049750 0.393356600
0.328144510 0.359692370 0.675377410
0.363273710 0.597691590 0.543805440
0.334801380 0.219818950 0.581348270
0.603959750 0.303172370 0.442130470
0.292281260 0.517958870 0.675693800
0.499076040 0.602600390 0.445920740
0.338766610 0.108294590 0.677540070
0.217055080 0.216171190 0.491145680
0.661522630 0.230077820 0.326349620
0.700811410 0.313560870 0.555375090
0.138420740 0.524717860 0.678013850
0.345053000 0.565436480 0.811575510
0.328232490 0.851250590 0.416821260
0.509745470 0.680665540 0.310274820
0.602418770 0.670318850 0.530437620
0.315003660 0.837162030 0.484257410
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)
0.47021730 0.21987785 0.49163437
0.56130232 0.45404975 0.39335660
0.32814451 0.35969237 0.67537741
0.36327371 0.59769159 0.54380544
0.33480138 0.21981895 0.58134827
0.60395975 0.30317237 0.44213047
0.29228126 0.51795887 0.67569380
0.49907604 0.60260039 0.44592074
0.33876661 0.10829459 0.67754007
0.21705508 0.21617119 0.49114568
0.66152263 0.23007782 0.32634962
0.70081141 0.31356087 0.55537509
0.13842074 0.52471786 0.67801385
0.34505300 0.56543648 0.81157551
0.32823249 0.85125059 0.41682126
0.50974547 0.68066554 0.31027482
0.60241877 0.67031885 0.53043762
0.31500366 0.83716203 0.48425741
position of ions in cartesian coordinates (Angst):
4.70217300 2.19877850 4.91634370
5.61302320 4.54049750 3.93356600
3.28144510 3.59692370 6.75377410
3.63273710 5.97691590 5.43805440
3.34801380 2.19818950 5.81348270
6.03959750 3.03172370 4.42130470
2.92281260 5.17958870 6.75693800
4.99076040 6.02600390 4.45920740
3.38766610 1.08294590 6.77540070
2.17055080 2.16171190 4.91145680
6.61522630 2.30077820 3.26349620
7.00811410 3.13560870 5.55375090
1.38420740 5.24717860 6.78013850
3.45053000 5.65436480 8.11575510
3.28232490 8.51250590 4.16821260
5.09745470 6.80665540 3.10274820
6.02418770 6.70318850 5.30437620
3.15003660 8.37162030 4.84257410
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4066 (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) : 0.3694803E+03 (-0.1425604E+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 = 1029.58052603
-Hartree energ DENC = -2827.85448594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73754143
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01337840
eigenvalues EBANDS = -264.72146802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.48030989 eV
energy without entropy = 369.46693149 energy(sigma->0) = 369.47585043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3668708E+03 (-0.3547149E+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 = 1029.58052603
-Hartree energ DENC = -2827.85448594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73754143
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00503728
eigenvalues EBANDS = -631.58392952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.60950727 eV
energy without entropy = 2.60447000 energy(sigma->0) = 2.60782818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9873868E+02 (-0.9839198E+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 = 1029.58052603
-Hartree energ DENC = -2827.85448594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73754143
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01283193
eigenvalues EBANDS = -730.33040678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.12917533 eV
energy without entropy = -96.14200726 energy(sigma->0) = -96.13345264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4352071E+01 (-0.4339500E+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 = 1029.58052603
-Hartree energ DENC = -2827.85448594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73754143
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01370857
eigenvalues EBANDS = -734.68335404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.48124596 eV
energy without entropy = -100.49495453 energy(sigma->0) = -100.48581548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8810223E-01 (-0.8804483E-01)
number of electron 50.0000066 magnetization
augmentation part 2.6917131 magnetization
Broyden mixing:
rms(total) = 0.22194E+01 rms(broyden)= 0.22185E+01
rms(prec ) = 0.27301E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2827.85448594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73754143
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01361422
eigenvalues EBANDS = -734.77136192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.56934819 eV
energy without entropy = -100.58296241 energy(sigma->0) = -100.57388626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8597098E+01 (-0.3083809E+01)
number of electron 50.0000056 magnetization
augmentation part 2.1112669 magnetization
Broyden mixing:
rms(total) = 0.11582E+01 rms(broyden)= 0.11578E+01
rms(prec ) = 0.12917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2928.06470245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50545475
PAW double counting = 3067.26332978 -3005.58580866
entropy T*S EENTRO = 0.01319818
eigenvalues EBANDS = -631.31939873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.97224990 eV
energy without entropy = -91.98544809 energy(sigma->0) = -91.97664930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8393159E+00 (-0.1736907E+00)
number of electron 50.0000056 magnetization
augmentation part 2.0299666 magnetization
Broyden mixing:
rms(total) = 0.47573E+00 rms(broyden)= 0.47566E+00
rms(prec ) = 0.58072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.1081 1.4203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2951.91556519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.53194398
PAW double counting = 4618.25917243 -4556.65668193
entropy T*S EENTRO = 0.01318320
eigenvalues EBANDS = -608.58066376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13293404 eV
energy without entropy = -91.14611724 energy(sigma->0) = -91.13732844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3695530E+00 (-0.6017684E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0503773 magnetization
Broyden mixing:
rms(total) = 0.16454E+00 rms(broyden)= 0.16452E+00
rms(prec ) = 0.22295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
2.1583 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2967.01005428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81615679
PAW double counting = 5315.84669712 -5254.24144490
entropy T*S EENTRO = 0.01254508
eigenvalues EBANDS = -594.40295812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76338108 eV
energy without entropy = -90.77592617 energy(sigma->0) = -90.76756278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.7965858E-01 (-0.1252347E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0488327 magnetization
Broyden mixing:
rms(total) = 0.45192E-01 rms(broyden)= 0.45169E-01
rms(prec ) = 0.85944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
2.3908 1.0715 1.0715 1.5586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2982.50424139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80144901
PAW double counting = 5571.10660916 -5509.55778725
entropy T*S EENTRO = 0.01234746
eigenvalues EBANDS = -579.75777671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68372250 eV
energy without entropy = -90.69606996 energy(sigma->0) = -90.68783832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8636070E-02 (-0.2951498E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0420952 magnetization
Broyden mixing:
rms(total) = 0.26922E-01 rms(broyden)= 0.26912E-01
rms(prec ) = 0.52805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
2.4762 2.4762 0.9817 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2990.47437711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12810977
PAW double counting = 5587.28650777 -5525.74611937
entropy T*S EENTRO = 0.01242992
eigenvalues EBANDS = -572.09731463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67508643 eV
energy without entropy = -90.68751635 energy(sigma->0) = -90.67922974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4699594E-02 (-0.1227125E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0491115 magnetization
Broyden mixing:
rms(total) = 0.18266E-01 rms(broyden)= 0.18257E-01
rms(prec ) = 0.32820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
2.4574 2.3617 1.0099 1.0099 1.1206 1.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2993.23133283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10130356
PAW double counting = 5511.25119660 -5449.67175518
entropy T*S EENTRO = 0.01252841
eigenvalues EBANDS = -569.35740380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67978603 eV
energy without entropy = -90.69231443 energy(sigma->0) = -90.68396216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9965541E-03 (-0.2528158E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0456811 magnetization
Broyden mixing:
rms(total) = 0.10355E-01 rms(broyden)= 0.10353E-01
rms(prec ) = 0.22968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6085
2.7504 2.5803 1.3934 1.3934 0.9347 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2995.00938233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18194014
PAW double counting = 5533.60021365 -5472.02733164
entropy T*S EENTRO = 0.01242917
eigenvalues EBANDS = -567.65432879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68078258 eV
energy without entropy = -90.69321175 energy(sigma->0) = -90.68492564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 691
total energy-change (2. order) :-0.4861475E-02 (-0.4237454E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0455978 magnetization
Broyden mixing:
rms(total) = 0.93585E-02 rms(broyden)= 0.93510E-02
rms(prec ) = 0.14822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
3.4137 2.2504 2.2504 0.9429 1.1184 1.1184 0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2997.20433167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20877102
PAW double counting = 5528.61249973 -5467.02621660
entropy T*S EENTRO = 0.01229854
eigenvalues EBANDS = -565.50434230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68564406 eV
energy without entropy = -90.69794260 energy(sigma->0) = -90.68974357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1194542E-02 (-0.6849167E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0451799 magnetization
Broyden mixing:
rms(total) = 0.54925E-02 rms(broyden)= 0.54919E-02
rms(prec ) = 0.93680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6305
3.8828 2.5689 2.1520 1.0438 1.0438 1.1086 1.1086 0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2997.86829049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22488378
PAW double counting = 5532.20130645 -5470.61735269
entropy T*S EENTRO = 0.01234417
eigenvalues EBANDS = -564.85540704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68683860 eV
energy without entropy = -90.69918277 energy(sigma->0) = -90.69095332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2300153E-02 (-0.1091637E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0451400 magnetization
Broyden mixing:
rms(total) = 0.39670E-02 rms(broyden)= 0.39604E-02
rms(prec ) = 0.64820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7983
5.4489 2.7014 2.2049 1.5399 1.0446 1.0446 1.0917 1.0917 0.9076 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2998.19403200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22095276
PAW double counting = 5530.27780542 -5468.69503498
entropy T*S EENTRO = 0.01239615
eigenvalues EBANDS = -564.52690332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68913875 eV
energy without entropy = -90.70153490 energy(sigma->0) = -90.69327080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 746
total energy-change (2. order) :-0.1738494E-02 (-0.2550958E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0446884 magnetization
Broyden mixing:
rms(total) = 0.23293E-02 rms(broyden)= 0.23286E-02
rms(prec ) = 0.36133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
6.0131 2.7218 2.3384 1.8282 1.0208 1.0208 1.0959 1.0959 0.9261 0.9793
0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2998.45276963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22276321
PAW double counting = 5531.97733747 -5470.39544941
entropy T*S EENTRO = 0.01237057
eigenvalues EBANDS = -564.27080668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69087725 eV
energy without entropy = -90.70324782 energy(sigma->0) = -90.69500077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1051278E-02 (-0.1469528E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0450526 magnetization
Broyden mixing:
rms(total) = 0.70192E-03 rms(broyden)= 0.70010E-03
rms(prec ) = 0.15403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
6.9910 3.1863 2.5621 2.0867 1.0324 1.0324 1.3201 1.1030 1.1030 0.9245
0.9579 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2998.45197202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21834360
PAW double counting = 5531.05478964 -5469.47254137
entropy T*S EENTRO = 0.01235883
eigenvalues EBANDS = -564.26858443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69192852 eV
energy without entropy = -90.70428736 energy(sigma->0) = -90.69604813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5142093E-03 (-0.5024290E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0452072 magnetization
Broyden mixing:
rms(total) = 0.84042E-03 rms(broyden)= 0.84010E-03
rms(prec ) = 0.11541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
7.1059 3.4218 2.5695 2.2961 1.0271 1.0271 1.4445 1.1378 1.1378 1.0775
1.0775 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2998.39802045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21467827
PAW double counting = 5530.70175623 -5469.11926391
entropy T*S EENTRO = 0.01235711
eigenvalues EBANDS = -564.31962721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69244273 eV
energy without entropy = -90.70479984 energy(sigma->0) = -90.69656177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1640781E-03 (-0.1403016E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0451312 magnetization
Broyden mixing:
rms(total) = 0.31543E-03 rms(broyden)= 0.31526E-03
rms(prec ) = 0.46143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9749
7.4961 4.0867 2.6684 2.2511 1.8361 1.0324 1.0324 1.1595 1.1595 1.0843
1.0843 0.9367 0.9108 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2998.38971339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21439003
PAW double counting = 5530.98961403 -5469.40710628
entropy T*S EENTRO = 0.01236503
eigenvalues EBANDS = -564.32783346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69260681 eV
energy without entropy = -90.70497184 energy(sigma->0) = -90.69672849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.5072092E-04 (-0.6610637E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0450717 magnetization
Broyden mixing:
rms(total) = 0.24294E-03 rms(broyden)= 0.24283E-03
rms(prec ) = 0.34256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9922
7.6498 4.3668 2.5470 2.4050 1.9618 1.3317 1.3317 1.0274 1.0274 1.1219
1.1219 1.1796 0.9252 0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2998.39243310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21494989
PAW double counting = 5531.39791224 -5469.81542554
entropy T*S EENTRO = 0.01236337
eigenvalues EBANDS = -564.32570163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69265753 eV
energy without entropy = -90.70502090 energy(sigma->0) = -90.69677866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3092197E-04 (-0.3722580E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0450489 magnetization
Broyden mixing:
rms(total) = 0.19195E-03 rms(broyden)= 0.19190E-03
rms(prec ) = 0.25944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
7.8488 4.7779 2.7941 2.6316 1.8697 1.8697 1.0302 1.0302 1.2296 1.2296
1.1102 1.1102 0.9399 0.9399 0.9429 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2998.38854024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21489138
PAW double counting = 5531.23498006 -5469.65254546
entropy T*S EENTRO = 0.01235979
eigenvalues EBANDS = -564.32951121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69268845 eV
energy without entropy = -90.70504825 energy(sigma->0) = -90.69680838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1025729E-04 (-0.1919621E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0450520 magnetization
Broyden mixing:
rms(total) = 0.12625E-03 rms(broyden)= 0.12620E-03
rms(prec ) = 0.16235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0034
7.9123 4.9536 2.9476 2.6612 1.9955 1.9955 1.2513 1.2513 1.0324 1.0324
1.1279 1.1279 1.0254 1.0254 0.9071 0.9071 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2998.38844770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21479966
PAW double counting = 5531.09681138 -5469.51436795
entropy T*S EENTRO = 0.01236186
eigenvalues EBANDS = -564.32953318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69269871 eV
energy without entropy = -90.70506057 energy(sigma->0) = -90.69681933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.1976943E-05 (-0.1000894E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0450520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1029.58052603
-Hartree energ DENC = -2998.38925757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21482582
PAW double counting = 5531.12376068 -5469.54130329
entropy T*S EENTRO = 0.01236365
eigenvalues EBANDS = -564.32876720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69270069 eV
energy without entropy = -90.70506433 energy(sigma->0) = -90.69682190
--------------------------------------------------------------------------------------------------------
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 -79.7460 2 -79.6320 3 -79.6353 4 -79.8998 5 -93.2064
6 -93.1419 7 -93.3690 8 -93.4544 9 -39.8158 10 -39.8085
11 -39.7216 12 -39.6366 13 -39.5754 14 -39.5251 15 -40.8022
16 -39.5326 17 -39.3821 18 -40.8241
E-fermi : -5.6067 XC(G=0): -2.6156 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2257 2.00000
2 -23.7949 2.00000
3 -23.6212 2.00000
4 -23.1940 2.00000
5 -14.1960 2.00000
6 -13.0420 2.00000
7 -12.9309 2.00000
8 -11.0277 2.00000
9 -10.2661 2.00000
10 -9.7233 2.00000
11 -9.5486 2.00000
12 -9.2442 2.00000
13 -9.0767 2.00000
14 -8.9226 2.00000
15 -8.7098 2.00000
16 -8.3363 2.00000
17 -8.0436 2.00000
18 -7.7839 2.00000
19 -7.5642 2.00000
20 -7.1518 2.00000
21 -6.8713 2.00000
22 -6.7940 2.00000
23 -6.1837 2.00035
24 -6.1274 2.00144
25 -5.7707 1.98999
26 -0.0810 0.00000
27 0.1569 0.00000
28 0.4225 0.00000
29 0.5519 0.00000
30 0.6292 0.00000
31 1.2322 0.00000
32 1.4217 0.00000
33 1.4423 0.00000
34 1.5174 0.00000
35 1.6979 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2262 2.00000
2 -23.7953 2.00000
3 -23.6217 2.00000
4 -23.1945 2.00000
5 -14.1963 2.00000
6 -13.0425 2.00000
7 -12.9311 2.00000
8 -11.0283 2.00000
9 -10.2642 2.00000
10 -9.7243 2.00000
11 -9.5504 2.00000
12 -9.2447 2.00000
13 -9.0778 2.00000
14 -8.9229 2.00000
15 -8.7094 2.00000
16 -8.3372 2.00000
17 -8.0439 2.00000
18 -7.7849 2.00000
19 -7.5651 2.00000
20 -7.1532 2.00000
21 -6.8722 2.00000
22 -6.7953 2.00000
23 -6.1855 2.00033
24 -6.1224 2.00162
25 -5.7775 2.00523
26 -0.0802 0.00000
27 0.3037 0.00000
28 0.4415 0.00000
29 0.5860 0.00000
30 0.6604 0.00000
31 0.8896 0.00000
32 1.3121 0.00000
33 1.5005 0.00000
34 1.5728 0.00000
35 1.7319 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2261 2.00000
2 -23.7955 2.00000
3 -23.6216 2.00000
4 -23.1945 2.00000
5 -14.1955 2.00000
6 -13.0445 2.00000
7 -12.9313 2.00000
8 -11.0260 2.00000
9 -10.2372 2.00000
10 -9.7427 2.00000
11 -9.5823 2.00000
12 -9.2833 2.00000
13 -9.0713 2.00000
14 -8.8963 2.00000
15 -8.6564 2.00000
16 -8.3370 2.00000
17 -8.0642 2.00000
18 -7.7823 2.00000
19 -7.5641 2.00000
20 -7.1520 2.00000
21 -6.8835 2.00000
22 -6.7966 2.00000
23 -6.1872 2.00032
24 -6.1265 2.00147
25 -5.7689 1.98569
26 -0.0056 0.00000
27 0.2214 0.00000
28 0.4479 0.00000
29 0.4953 0.00000
30 0.8717 0.00000
31 1.1232 0.00000
32 1.2388 0.00000
33 1.3425 0.00000
34 1.5262 0.00000
35 1.5579 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2262 2.00000
2 -23.7955 2.00000
3 -23.6217 2.00000
4 -23.1944 2.00000
5 -14.1963 2.00000
6 -13.0424 2.00000
7 -12.9311 2.00000
8 -11.0282 2.00000
9 -10.2661 2.00000
10 -9.7238 2.00000
11 -9.5490 2.00000
12 -9.2446 2.00000
13 -9.0777 2.00000
14 -8.9233 2.00000
15 -8.7102 2.00000
16 -8.3356 2.00000
17 -8.0451 2.00000
18 -7.7845 2.00000
19 -7.5651 2.00000
20 -7.1529 2.00000
21 -6.8717 2.00000
22 -6.7938 2.00000
23 -6.1850 2.00034
24 -6.1272 2.00144
25 -5.7739 1.99754
26 -0.0902 0.00000
27 0.3463 0.00000
28 0.4434 0.00000
29 0.5081 0.00000
30 0.6978 0.00000
31 0.7909 0.00000
32 1.2930 0.00000
33 1.4994 0.00000
34 1.6506 0.00000
35 1.6743 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2261 2.00000
2 -23.7954 2.00000
3 -23.6216 2.00000
4 -23.1945 2.00000
5 -14.1954 2.00000
6 -13.0448 2.00000
7 -12.9312 2.00000
8 -11.0260 2.00000
9 -10.2350 2.00000
10 -9.7425 2.00000
11 -9.5844 2.00000
12 -9.2833 2.00000
13 -9.0718 2.00000
14 -8.8961 2.00000
15 -8.6557 2.00000
16 -8.3372 2.00000
17 -8.0641 2.00000
18 -7.7826 2.00000
19 -7.5640 2.00000
20 -7.1520 2.00000
21 -6.8836 2.00000
22 -6.7971 2.00000
23 -6.1884 2.00031
24 -6.1208 2.00168
25 -5.7752 2.00026
26 -0.0053 0.00000
27 0.3368 0.00000
28 0.5263 0.00000
29 0.5636 0.00000
30 0.8687 0.00000
31 0.9574 0.00000
32 1.1772 0.00000
33 1.3385 0.00000
34 1.3735 0.00000
35 1.5182 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2261 2.00000
2 -23.7954 2.00000
3 -23.6216 2.00000
4 -23.1945 2.00000
5 -14.1955 2.00000
6 -13.0446 2.00000
7 -12.9311 2.00000
8 -11.0261 2.00000
9 -10.2370 2.00000
10 -9.7426 2.00000
11 -9.5824 2.00000
12 -9.2832 2.00000
13 -9.0720 2.00000
14 -8.8963 2.00000
15 -8.6564 2.00000
16 -8.3357 2.00000
17 -8.0652 2.00000
18 -7.7823 2.00000
19 -7.5642 2.00000
20 -7.1520 2.00000
21 -6.8830 2.00000
22 -6.7954 2.00000
23 -6.1877 2.00031
24 -6.1256 2.00150
25 -5.7714 1.99160
26 -0.0437 0.00000
27 0.3523 0.00000
28 0.5013 0.00000
29 0.5704 0.00000
30 0.8938 0.00000
31 0.9617 0.00000
32 1.1360 0.00000
33 1.3583 0.00000
34 1.4000 0.00000
35 1.4927 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2261 2.00000
2 -23.7953 2.00000
3 -23.6216 2.00000
4 -23.1945 2.00000
5 -14.1963 2.00000
6 -13.0425 2.00000
7 -12.9310 2.00000
8 -11.0283 2.00000
9 -10.2639 2.00000
10 -9.7241 2.00000
11 -9.5504 2.00000
12 -9.2448 2.00000
13 -9.0783 2.00000
14 -8.9231 2.00000
15 -8.7095 2.00000
16 -8.3357 2.00000
17 -8.0448 2.00000
18 -7.7849 2.00000
19 -7.5652 2.00000
20 -7.1532 2.00000
21 -6.8717 2.00000
22 -6.7942 2.00000
23 -6.1858 2.00033
24 -6.1217 2.00164
25 -5.7801 2.01054
26 -0.1062 0.00000
27 0.3566 0.00000
28 0.5272 0.00000
29 0.5673 0.00000
30 0.7716 0.00000
31 0.9754 0.00000
32 1.1535 0.00000
33 1.3508 0.00000
34 1.5138 0.00000
35 1.6306 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2256 2.00000
2 -23.7950 2.00000
3 -23.6213 2.00000
4 -23.1942 2.00000
5 -14.1953 2.00000
6 -13.0445 2.00000
7 -12.9309 2.00000
8 -11.0256 2.00000
9 -10.2345 2.00000
10 -9.7422 2.00000
11 -9.5840 2.00000
12 -9.2829 2.00000
13 -9.0723 2.00000
14 -8.8956 2.00000
15 -8.6554 2.00000
16 -8.3355 2.00000
17 -8.0647 2.00000
18 -7.7820 2.00000
19 -7.5636 2.00000
20 -7.1517 2.00000
21 -6.8826 2.00000
22 -6.7955 2.00000
23 -6.1882 2.00031
24 -6.1196 2.00173
25 -5.7769 2.00402
26 -0.0498 0.00000
27 0.4429 0.00000
28 0.5177 0.00000
29 0.5918 0.00000
30 0.9566 0.00000
31 1.1061 0.00000
32 1.1650 0.00000
33 1.2654 0.00000
34 1.3654 0.00000
35 1.5566 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
13.689 -16.774 -0.038 -0.022 0.005 0.048 0.028 -0.006
-16.774 20.583 0.049 0.028 -0.006 -0.061 -0.035 0.008
-0.038 0.049 -10.256 0.013 -0.037 12.670 -0.017 0.049
-0.022 0.028 0.013 -10.265 0.066 -0.017 12.682 -0.088
0.005 -0.006 -0.037 0.066 -10.357 0.049 -0.088 12.804
0.048 -0.061 12.670 -0.017 0.049 -15.572 0.023 -0.066
0.028 -0.035 -0.017 12.682 -0.088 0.023 -15.588 0.119
-0.006 0.008 0.049 -0.088 12.804 -0.066 0.119 -15.752
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.134 0.077 -0.023 0.055 0.031 -0.008
0.580 0.141 0.124 0.070 -0.015 0.025 0.014 -0.003
0.134 0.124 2.265 -0.029 0.071 0.277 -0.018 0.050
0.077 0.070 -0.029 2.307 -0.131 -0.018 0.293 -0.089
-0.023 -0.015 0.071 -0.131 2.470 0.051 -0.090 0.414
0.055 0.025 0.277 -0.018 0.051 0.038 -0.005 0.014
0.031 0.014 -0.018 0.293 -0.090 -0.005 0.044 -0.025
-0.008 -0.003 0.050 -0.089 0.414 0.014 -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 48.41528 1201.48215 -220.31900 -88.52139 -63.08213 -732.51605
Hartree 759.42948 1664.13620 574.82464 -59.30529 -42.06176 -471.40573
E(xc) -203.86589 -203.26581 -203.86826 -0.09197 -0.08247 -0.63538
Local -1387.56970 -3427.16754 -936.93787 145.03395 101.83322 1179.75935
n-local 14.06063 12.52606 14.06811 0.26135 0.22639 -0.84229
augment 7.63564 7.13232 7.69291 0.13326 0.01748 0.95332
Kinetic 748.41168 733.57374 749.60992 1.75717 2.65921 27.27818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9498184 -4.0498292 -7.3964980 -0.7329180 -0.4900449 2.5913983
in kB -9.5326642 -6.4885446 -11.8505014 -1.1742646 -0.7851389 4.1518797
external PRESSURE = -9.2905701 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.184E+03 0.596E+02 0.365E+02 -.199E+03 -.686E+02 -.163E+01 0.156E+02 0.876E+01 0.286E-04 -.340E-03 -.795E-04
-.110E+03 -.469E+02 0.165E+03 0.114E+03 0.512E+02 -.185E+03 -.405E+01 -.347E+01 0.205E+02 0.463E-04 0.220E-03 -.638E-04
0.631E+02 0.597E+02 -.180E+03 -.571E+02 -.675E+02 0.198E+03 -.581E+01 0.652E+01 -.182E+02 -.115E-03 -.334E-05 0.301E-03
0.908E+02 -.154E+03 0.102E+02 -.103E+03 0.167E+03 -.141E+02 0.118E+02 -.141E+02 0.390E+01 0.244E-03 0.269E-04 0.554E-04
0.117E+03 0.136E+03 -.249E+02 -.119E+03 -.138E+03 0.247E+02 0.175E+01 0.365E+01 0.991E+00 0.178E-03 0.101E-03 0.516E-04
-.168E+03 0.776E+02 0.360E+02 0.171E+03 -.781E+02 -.358E+02 -.343E+01 0.398E+00 -.224E-01 -.141E-03 -.258E-03 0.918E-04
0.107E+03 -.971E+02 -.121E+03 -.109E+03 0.946E+02 0.125E+03 0.189E+01 0.308E+01 -.446E+01 -.991E-04 -.427E-03 0.414E-03
-.577E+02 -.135E+03 0.661E+02 0.646E+02 0.139E+03 -.654E+02 -.558E+01 -.405E+01 -.115E+01 0.325E-03 0.145E-03 -.202E-03
0.827E+01 0.404E+02 -.325E+02 -.820E+01 -.430E+02 0.347E+02 -.102E+00 0.247E+01 -.217E+01 -.157E-04 -.202E-04 0.136E-04
0.457E+02 0.161E+02 0.252E+02 -.483E+02 -.162E+02 -.272E+02 0.253E+01 0.800E-01 0.195E+01 -.196E-04 -.118E-04 0.129E-04
-.303E+02 0.265E+02 0.377E+02 0.315E+02 -.281E+02 -.402E+02 -.124E+01 0.159E+01 0.251E+01 0.175E-04 -.385E-04 -.232E-04
-.451E+02 0.623E+01 -.287E+02 0.471E+02 -.604E+01 0.311E+02 -.204E+01 -.225E+00 -.237E+01 0.313E-04 -.668E-05 0.256E-04
0.493E+02 -.107E+02 -.121E+02 -.514E+02 0.110E+02 0.118E+02 0.289E+01 -.355E-01 -.130E+00 -.165E-04 -.206E-04 0.442E-04
-.443E+01 -.210E+02 -.479E+02 0.531E+01 0.219E+02 0.497E+02 -.981E+00 -.813E+00 -.265E+01 -.388E-05 -.644E-05 0.291E-04
0.634E+01 -.158E+02 0.314E+02 -.493E+01 0.174E+02 -.389E+02 -.107E+01 -.116E+01 0.558E+01 0.298E-04 0.275E-04 0.173E-04
-.775E+01 -.296E+02 0.406E+02 0.719E+01 0.305E+02 -.420E+02 -.401E+00 -.133E+01 0.238E+01 0.151E-04 0.312E-04 -.730E-05
-.394E+02 -.320E+02 -.186E+02 0.415E+02 0.333E+02 0.204E+02 -.214E+01 -.144E+01 -.171E+01 0.277E-05 0.176E-04 -.151E-04
0.160E+02 -.121E+02 -.144E+02 -.175E+02 0.106E+02 0.218E+02 0.112E+01 0.120E+01 -.559E+01 0.303E-04 0.510E-04 -.154E-04
-----------------------------------------------------------------------------------------------
0.650E+01 -.789E+01 -.812E+01 -.426E-13 0.497E-13 0.167E-12 -.650E+01 0.789E+01 0.812E+01 0.537E-03 -.513E-03 0.650E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70217 2.19878 4.91634 0.446793 -0.039804 -0.255607
5.61302 4.54050 3.93357 -0.752525 0.811794 0.524629
3.28145 3.59692 6.75377 0.263284 -1.284394 -0.716210
3.63274 5.97692 5.43805 -0.110647 -0.732871 -0.022494
3.34801 2.19819 5.81348 -0.173583 0.946959 0.730060
6.03960 3.03172 4.42130 -0.170142 -0.064774 0.132522
2.92281 5.17959 6.75694 -0.223561 0.573618 0.242847
4.99076 6.02600 4.45921 1.251946 -0.017678 -0.492351
3.38767 1.08295 6.77540 -0.024371 -0.201995 0.060763
2.17055 2.16171 4.91146 -0.076760 -0.036170 -0.038253
6.61523 2.30078 3.26350 -0.019924 0.045540 0.006973
7.00811 3.13561 5.55375 -0.036996 -0.036757 -0.027660
1.38421 5.24718 6.78014 0.801522 0.352545 -0.374504
3.45053 5.65436 8.11576 -0.101056 0.144878 -0.817990
3.28232 8.51251 4.16821 0.346779 0.525830 -1.924688
5.09745 6.80666 3.10275 -0.965453 -0.495114 1.007303
6.02419 6.70319 5.30438 -0.055956 -0.174081 0.095559
3.15004 8.37162 4.84257 -0.399350 -0.317526 1.869102
-----------------------------------------------------------------------------------
total drift: 0.001521 -0.003996 0.007859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6927006878 eV
energy without entropy= -90.7050643342 energy(sigma->0) = -90.69682190
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.005 4.220
2 1.239 2.948 0.005 4.193
3 1.238 2.964 0.005 4.207
4 1.236 2.937 0.004 4.177
5 0.674 0.952 0.298 1.923
6 0.672 0.953 0.302 1.928
7 0.666 0.917 0.286 1.869
8 0.661 0.897 0.266 1.823
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.146 0.001 0.000 0.146
14 0.146 0.001 0.000 0.147
15 0.168 0.002 0.000 0.170
16 0.142 0.001 0.000 0.142
17 0.152 0.001 0.000 0.152
18 0.167 0.002 0.000 0.169
--------------------------------------------------
tot 9.15 15.56 1.17 25.88
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.118
User time (sec): 162.234
System time (sec): 0.884
Elapsed time (sec): 163.445
Maximum memory used (kb): 893128.
Average memory used (kb): N/A
Minor page faults: 149438
Major page faults: 0
Voluntary context switches: 4392