./iterations/neb0_image04_iter147_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 03:20:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.246 0.486- 5 1.63 6 1.64
2 0.533 0.496 0.412- 6 1.63 8 1.65
3 0.308 0.353 0.678- 5 1.64 7 1.65
4 0.312 0.595 0.573- 18 0.97 7 1.64
5 0.327 0.229 0.573- 9 1.48 10 1.48 1 1.63 3 1.64
6 0.587 0.345 0.442- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.263 0.510 0.705- 14 1.48 13 1.49 4 1.64 3 1.65
8 0.546 0.661 0.403- 15 1.46 17 1.49 16 1.51 2 1.65
9 0.334 0.105 0.654- 5 1.48
10 0.214 0.223 0.476- 5 1.48
11 0.648 0.284 0.320- 6 1.49
12 0.691 0.349 0.549- 6 1.50
13 0.115 0.523 0.724- 7 1.49
14 0.342 0.555 0.822- 7 1.48
15 0.419 0.733 0.409- 8 1.46
16 0.602 0.690 0.266- 8 1.51
17 0.641 0.708 0.507- 8 1.49
18 0.264 0.669 0.533- 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)
0.464094440 0.246096750 0.485656900
0.532520200 0.496263350 0.412037980
0.307518360 0.352735290 0.678270740
0.311608950 0.594766220 0.573081050
0.326857970 0.228576300 0.572563710
0.586785580 0.344991440 0.441713490
0.262897890 0.509693740 0.705134280
0.545861340 0.660834300 0.402511380
0.334460620 0.104760460 0.653663760
0.214330770 0.222965480 0.476062070
0.647851130 0.283796560 0.320426350
0.691090920 0.348995480 0.549298490
0.115258390 0.522732060 0.723961080
0.342444700 0.554818550 0.822032530
0.418732040 0.732815100 0.409008830
0.602101680 0.689982360 0.265731420
0.641322560 0.708441100 0.506869580
0.264348530 0.669253350 0.533034390
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)
0.46409444 0.24609675 0.48565690
0.53252020 0.49626335 0.41203798
0.30751836 0.35273529 0.67827074
0.31160895 0.59476622 0.57308105
0.32685797 0.22857630 0.57256371
0.58678558 0.34499144 0.44171349
0.26289789 0.50969374 0.70513428
0.54586134 0.66083430 0.40251138
0.33446062 0.10476046 0.65366376
0.21433077 0.22296548 0.47606207
0.64785113 0.28379656 0.32042635
0.69109092 0.34899548 0.54929849
0.11525839 0.52273206 0.72396108
0.34244470 0.55481855 0.82203253
0.41873204 0.73281510 0.40900883
0.60210168 0.68998236 0.26573142
0.64132256 0.70844110 0.50686958
0.26434853 0.66925335 0.53303439
position of ions in cartesian coordinates (Angst):
4.64094440 2.46096750 4.85656900
5.32520200 4.96263350 4.12037980
3.07518360 3.52735290 6.78270740
3.11608950 5.94766220 5.73081050
3.26857970 2.28576300 5.72563710
5.86785580 3.44991440 4.41713490
2.62897890 5.09693740 7.05134280
5.45861340 6.60834300 4.02511380
3.34460620 1.04760460 6.53663760
2.14330770 2.22965480 4.76062070
6.47851130 2.83796560 3.20426350
6.91090920 3.48995480 5.49298490
1.15258390 5.22732060 7.23961080
3.42444700 5.54818550 8.22032530
4.18732040 7.32815100 4.09008830
6.02101680 6.89982360 2.65731420
6.41322560 7.08441100 5.06869580
2.64348530 6.69253350 5.33034390
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
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 : 640
total energy-change (2. order) : 0.3647353E+03 (-0.1435413E+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 = 988.20780536
-Hartree energ DENC = -2781.39820430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02254573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01576660
eigenvalues EBANDS = -274.80591280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.73528538 eV
energy without entropy = 364.75105199 energy(sigma->0) = 364.74054092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3634213E+03 (-0.3505891E+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 = 988.20780536
-Hartree energ DENC = -2781.39820430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02254573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00852644
eigenvalues EBANDS = -638.25147926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.31401196 eV
energy without entropy = 1.30548552 energy(sigma->0) = 1.31116981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9704771E+02 (-0.9672161E+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 = 988.20780536
-Hartree energ DENC = -2781.39820430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02254573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02006221
eigenvalues EBANDS = -735.31072732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.73370033 eV
energy without entropy = -95.75376254 energy(sigma->0) = -95.74038773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4376155E+01 (-0.4364880E+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 = 988.20780536
-Hartree energ DENC = -2781.39820430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02254573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02344431
eigenvalues EBANDS = -739.69026471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10985561 eV
energy without entropy = -100.13329992 energy(sigma->0) = -100.11767038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8397814E-01 (-0.8394592E-01)
number of electron 49.9999903 magnetization
augmentation part 2.6828304 magnetization
Broyden mixing:
rms(total) = 0.22306E+01 rms(broyden)= 0.22296E+01
rms(prec ) = 0.27432E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2781.39820430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02254573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02294980
eigenvalues EBANDS = -739.77374834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19383376 eV
energy without entropy = -100.21678356 energy(sigma->0) = -100.20148369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8666235E+01 (-0.3068653E+01)
number of electron 49.9999918 magnetization
augmentation part 2.1232331 magnetization
Broyden mixing:
rms(total) = 0.11632E+01 rms(broyden)= 0.11628E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
1.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2885.29031899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73788010
PAW double counting = 3111.74676726 -3050.17943028
entropy T*S EENTRO = 0.02920756
eigenvalues EBANDS = -632.41466085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52759865 eV
energy without entropy = -91.55680620 energy(sigma->0) = -91.53733450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8549880E+00 (-0.1820254E+00)
number of electron 49.9999919 magnetization
augmentation part 2.0353503 magnetization
Broyden mixing:
rms(total) = 0.48315E+00 rms(broyden)= 0.48309E+00
rms(prec ) = 0.59254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
1.1367 1.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2912.71138909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.85842323
PAW double counting = 4741.56656866 -4680.12868248
entropy T*S EENTRO = 0.02819201
eigenvalues EBANDS = -606.12867950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67261061 eV
energy without entropy = -90.70080262 energy(sigma->0) = -90.68200794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4040246E+00 (-0.5616946E-01)
number of electron 49.9999919 magnetization
augmentation part 2.0570101 magnetization
Broyden mixing:
rms(total) = 0.16405E+00 rms(broyden)= 0.16404E+00
rms(prec ) = 0.23008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.1714 1.1061 1.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2928.64383464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.12210522
PAW double counting = 5473.88376234 -5412.45464317
entropy T*S EENTRO = 0.02798656
eigenvalues EBANDS = -591.04691883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26858597 eV
energy without entropy = -90.29657253 energy(sigma->0) = -90.27791482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9549901E-01 (-0.1319477E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0610354 magnetization
Broyden mixing:
rms(total) = 0.43545E-01 rms(broyden)= 0.43522E-01
rms(prec ) = 0.91706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
2.3654 1.1215 1.1215 1.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2944.89526657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12302251
PAW double counting = 5761.50094010 -5700.12450906
entropy T*S EENTRO = 0.02767935
eigenvalues EBANDS = -575.64790986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17308696 eV
energy without entropy = -90.20076631 energy(sigma->0) = -90.18231341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9033862E-02 (-0.4688228E-02)
number of electron 49.9999919 magnetization
augmentation part 2.0505717 magnetization
Broyden mixing:
rms(total) = 0.34232E-01 rms(broyden)= 0.34217E-01
rms(prec ) = 0.61101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
2.2733 2.2733 0.9635 1.1823 1.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2953.57746366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48587278
PAW double counting = 5801.46459340 -5740.10351986
entropy T*S EENTRO = 0.02776502
eigenvalues EBANDS = -567.30425732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16405309 eV
energy without entropy = -90.19181811 energy(sigma->0) = -90.17330810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6178612E-02 (-0.1702791E-02)
number of electron 49.9999919 magnetization
augmentation part 2.0588031 magnetization
Broyden mixing:
rms(total) = 0.21909E-01 rms(broyden)= 0.21890E-01
rms(prec ) = 0.40357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
2.4546 2.4546 1.1406 1.1406 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2955.25682414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41329355
PAW double counting = 5726.03125182 -5664.62080263
entropy T*S EENTRO = 0.02762775
eigenvalues EBANDS = -565.60773462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17023171 eV
energy without entropy = -90.19785946 energy(sigma->0) = -90.17944096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3803420E-04 (-0.4650208E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0565419 magnetization
Broyden mixing:
rms(total) = 0.14661E-01 rms(broyden)= 0.14659E-01
rms(prec ) = 0.27193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
2.6811 2.6811 1.1776 1.1776 0.9471 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2958.02666371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52380154
PAW double counting = 5745.92686504 -5684.52107601
entropy T*S EENTRO = 0.02779544
eigenvalues EBANDS = -562.94394861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17026974 eV
energy without entropy = -90.19806518 energy(sigma->0) = -90.17953489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3598479E-02 (-0.5031195E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0534651 magnetization
Broyden mixing:
rms(total) = 0.93218E-02 rms(broyden)= 0.93083E-02
rms(prec ) = 0.17395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
3.0964 2.2880 2.2880 1.1694 1.1694 0.9623 0.8731 0.8731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2959.53979336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54458962
PAW double counting = 5739.07230699 -5677.66063759
entropy T*S EENTRO = 0.02778989
eigenvalues EBANDS = -561.46108033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17386822 eV
energy without entropy = -90.20165811 energy(sigma->0) = -90.18313152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3750081E-02 (-0.9022208E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0532447 magnetization
Broyden mixing:
rms(total) = 0.61590E-02 rms(broyden)= 0.61583E-02
rms(prec ) = 0.10410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7396
4.5373 2.5888 2.3502 1.1979 1.1979 1.0237 0.9365 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2960.99410786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58274251
PAW double counting = 5747.56134254 -5686.14693678
entropy T*S EENTRO = 0.02775111
eigenvalues EBANDS = -560.05136637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17761830 eV
energy without entropy = -90.20536941 energy(sigma->0) = -90.18686867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2506369E-02 (-0.5351443E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0534712 magnetization
Broyden mixing:
rms(total) = 0.25345E-02 rms(broyden)= 0.25323E-02
rms(prec ) = 0.51246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8014
5.3436 2.7041 2.1232 1.6753 1.1927 1.1927 1.0252 0.9396 0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2961.41198725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57469074
PAW double counting = 5737.78701601 -5676.37172682
entropy T*S EENTRO = 0.02775479
eigenvalues EBANDS = -559.62882870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18012467 eV
energy without entropy = -90.20787946 energy(sigma->0) = -90.18937627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1971013E-02 (-0.3114865E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0542211 magnetization
Broyden mixing:
rms(total) = 0.25629E-02 rms(broyden)= 0.25612E-02
rms(prec ) = 0.39663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8274
5.8643 2.8469 2.3930 1.5630 0.9271 0.9271 1.2088 1.2088 1.2124 0.9750
0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2961.33563499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56033594
PAW double counting = 5735.24205984 -5673.82531717
entropy T*S EENTRO = 0.02776599
eigenvalues EBANDS = -559.69426184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18209568 eV
energy without entropy = -90.20986167 energy(sigma->0) = -90.19135101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8550388E-03 (-0.9154795E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0539565 magnetization
Broyden mixing:
rms(total) = 0.12559E-02 rms(broyden)= 0.12557E-02
rms(prec ) = 0.19371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8354
6.1476 2.8378 2.1954 2.1954 0.9248 0.9248 1.2107 1.2107 1.2397 1.2397
0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2961.45198685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56390137
PAW double counting = 5738.26766425 -5676.85205731
entropy T*S EENTRO = 0.02776339
eigenvalues EBANDS = -559.58119213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18295072 eV
energy without entropy = -90.21071412 energy(sigma->0) = -90.19220519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.4480452E-03 (-0.9871792E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0536817 magnetization
Broyden mixing:
rms(total) = 0.10429E-02 rms(broyden)= 0.10416E-02
rms(prec ) = 0.14295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9193
6.9410 3.6605 2.6129 2.2019 0.9280 0.9280 1.1647 1.1647 1.1647 1.1647
1.1141 0.9302 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2961.43858660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56230573
PAW double counting = 5738.74426137 -5677.32888453
entropy T*S EENTRO = 0.02775662
eigenvalues EBANDS = -559.59320792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18339877 eV
energy without entropy = -90.21115539 energy(sigma->0) = -90.19265097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1082174E-03 (-0.7643902E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0537021 magnetization
Broyden mixing:
rms(total) = 0.71398E-03 rms(broyden)= 0.71393E-03
rms(prec ) = 0.96759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9503
7.3678 3.8877 2.5888 2.2577 1.3009 1.3009 0.9192 0.9192 1.4518 1.1778
1.1778 0.9560 0.9560 1.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2961.43944223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56195823
PAW double counting = 5739.03254526 -5677.61722215
entropy T*S EENTRO = 0.02775997
eigenvalues EBANDS = -559.59206261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18350698 eV
energy without entropy = -90.21126695 energy(sigma->0) = -90.19276031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.8983542E-04 (-0.1769406E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0537648 magnetization
Broyden mixing:
rms(total) = 0.23815E-03 rms(broyden)= 0.23731E-03
rms(prec ) = 0.36172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9545
7.5895 4.2600 2.5753 2.4540 1.7948 1.1352 1.1352 0.9173 0.9173 1.3862
1.1686 1.1686 0.9098 0.9526 0.9526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2961.42828702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56153481
PAW double counting = 5738.67437408 -5677.25894731
entropy T*S EENTRO = 0.02776402
eigenvalues EBANDS = -559.60299195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18359682 eV
energy without entropy = -90.21136084 energy(sigma->0) = -90.19285149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.4243881E-04 (-0.5073968E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0537820 magnetization
Broyden mixing:
rms(total) = 0.25519E-03 rms(broyden)= 0.25508E-03
rms(prec ) = 0.33799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9657
7.6845 4.6584 2.7305 2.4599 2.1188 1.1580 1.1580 0.9187 0.9187 1.1549
1.1549 1.2928 0.9294 0.9294 1.0924 1.0924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2961.42136176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56141458
PAW double counting = 5738.49238518 -5677.07694886
entropy T*S EENTRO = 0.02776317
eigenvalues EBANDS = -559.60984814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18363926 eV
energy without entropy = -90.21140243 energy(sigma->0) = -90.19289365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1409962E-04 (-0.2464015E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0537961 magnetization
Broyden mixing:
rms(total) = 0.17982E-03 rms(broyden)= 0.17974E-03
rms(prec ) = 0.23791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9544
7.7501 4.8546 2.7605 2.6075 2.0384 1.3817 1.3817 1.1398 1.1398 0.9205
0.9205 1.1936 1.1936 1.0325 1.0325 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2961.41913968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56134674
PAW double counting = 5738.43437006 -5677.01891752
entropy T*S EENTRO = 0.02776186
eigenvalues EBANDS = -559.61203139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18365336 eV
energy without entropy = -90.21141522 energy(sigma->0) = -90.19290731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.4219276E-05 (-0.1058791E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0537961 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 988.20780536
-Hartree energ DENC = -2961.41892705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56133301
PAW double counting = 5738.43177694 -5677.01633604
entropy T*S EENTRO = 0.02776177
eigenvalues EBANDS = -559.61222276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18365758 eV
energy without entropy = -90.21141935 energy(sigma->0) = -90.19291150
--------------------------------------------------------------------------------------------------------
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 -79.7063 2 -79.5956 3 -79.4765 4 -79.5783 5 -93.0294
6 -93.0861 7 -92.9152 8 -92.6923 9 -39.6581 10 -39.5998
11 -39.5988 12 -39.5881 13 -39.5243 14 -39.3598 15 -39.8999
16 -39.3434 17 -39.6752 18 -44.0080
E-fermi : -5.6943 XC(G=0): -2.6402 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1907 2.00000
2 -23.9547 2.00000
3 -23.5481 2.00000
4 -23.2296 2.00000
5 -14.0894 2.00000
6 -13.3786 2.00000
7 -12.6868 2.00000
8 -11.4759 2.00000
9 -10.4652 2.00000
10 -9.8793 2.00000
11 -9.3783 2.00000
12 -9.2397 2.00000
13 -8.8314 2.00000
14 -8.7831 2.00000
15 -8.3401 2.00000
16 -8.1179 2.00000
17 -7.8410 2.00000
18 -7.2200 2.00000
19 -7.1371 2.00000
20 -6.9578 2.00000
21 -6.7038 2.00000
22 -6.4245 2.00000
23 -6.1508 2.00580
24 -5.9332 2.07062
25 -5.8349 1.92169
26 -0.0457 0.00000
27 0.1869 0.00000
28 0.5192 0.00000
29 0.6462 0.00000
30 0.9473 0.00000
31 1.1707 0.00000
32 1.4008 0.00000
33 1.5251 0.00000
34 1.6059 0.00000
35 1.7404 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1913 2.00000
2 -23.9551 2.00000
3 -23.5487 2.00000
4 -23.2300 2.00000
5 -14.0896 2.00000
6 -13.3788 2.00000
7 -12.6872 2.00000
8 -11.4766 2.00000
9 -10.4642 2.00000
10 -9.8799 2.00000
11 -9.3814 2.00000
12 -9.2396 2.00000
13 -8.8316 2.00000
14 -8.7817 2.00000
15 -8.3406 2.00000
16 -8.1191 2.00000
17 -7.8417 2.00000
18 -7.2206 2.00000
19 -7.1377 2.00000
20 -6.9600 2.00000
21 -6.7044 2.00000
22 -6.4259 2.00000
23 -6.1520 2.00566
24 -5.9304 2.07027
25 -5.8394 1.93676
26 0.1293 0.00000
27 0.2487 0.00000
28 0.5077 0.00000
29 0.6032 0.00000
30 0.8311 0.00000
31 1.0164 0.00000
32 1.2618 0.00000
33 1.4234 0.00000
34 1.6215 0.00000
35 1.7227 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1911 2.00000
2 -23.9551 2.00000
3 -23.5486 2.00000
4 -23.2302 2.00000
5 -14.0889 2.00000
6 -13.3789 2.00000
7 -12.6891 2.00000
8 -11.4766 2.00000
9 -10.4599 2.00000
10 -9.8824 2.00000
11 -9.3812 2.00000
12 -9.2436 2.00000
13 -8.8303 2.00000
14 -8.7789 2.00000
15 -8.3420 2.00000
16 -8.1201 2.00000
17 -7.8443 2.00000
18 -7.2220 2.00000
19 -7.1354 2.00000
20 -6.9581 2.00000
21 -6.7033 2.00000
22 -6.4208 2.00000
23 -6.1552 2.00530
24 -5.9347 2.07075
25 -5.8316 1.91018
26 0.0047 0.00000
27 0.2498 0.00000
28 0.4529 0.00000
29 0.7072 0.00000
30 0.9781 0.00000
31 1.0507 0.00000
32 1.1567 0.00000
33 1.5706 0.00000
34 1.6607 0.00000
35 1.7036 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1912 2.00000
2 -23.9551 2.00000
3 -23.5486 2.00000
4 -23.2301 2.00000
5 -14.0896 2.00000
6 -13.3788 2.00000
7 -12.6873 2.00000
8 -11.4766 2.00000
9 -10.4652 2.00000
10 -9.8799 2.00000
11 -9.3787 2.00000
12 -9.2405 2.00000
13 -8.8321 2.00000
14 -8.7830 2.00000
15 -8.3398 2.00000
16 -8.1199 2.00000
17 -7.8414 2.00000
18 -7.2200 2.00000
19 -7.1385 2.00000
20 -6.9588 2.00000
21 -6.7043 2.00000
22 -6.4241 2.00000
23 -6.1520 2.00565
24 -5.9337 2.07067
25 -5.8364 1.92672
26 0.0221 0.00000
27 0.1991 0.00000
28 0.5396 0.00000
29 0.6855 0.00000
30 0.7640 0.00000
31 1.2567 0.00000
32 1.3297 0.00000
33 1.4600 0.00000
34 1.5836 0.00000
35 1.6828 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1911 2.00000
2 -23.9551 2.00000
3 -23.5486 2.00000
4 -23.2301 2.00000
5 -14.0889 2.00000
6 -13.3789 2.00000
7 -12.6890 2.00000
8 -11.4767 2.00000
9 -10.4586 2.00000
10 -9.8825 2.00000
11 -9.3838 2.00000
12 -9.2430 2.00000
13 -8.8300 2.00000
14 -8.7772 2.00000
15 -8.3421 2.00000
16 -8.1205 2.00000
17 -7.8443 2.00000
18 -7.2218 2.00000
19 -7.1352 2.00000
20 -6.9595 2.00000
21 -6.7031 2.00000
22 -6.4216 2.00000
23 -6.1557 2.00525
24 -5.9313 2.07041
25 -5.8351 1.92242
26 0.1778 0.00000
27 0.2751 0.00000
28 0.5569 0.00000
29 0.5875 0.00000
30 0.8106 0.00000
31 1.0965 0.00000
32 1.1761 0.00000
33 1.3797 0.00000
34 1.4701 0.00000
35 1.6769 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1911 2.00000
2 -23.9551 2.00000
3 -23.5486 2.00000
4 -23.2302 2.00000
5 -14.0889 2.00000
6 -13.3788 2.00000
7 -12.6891 2.00000
8 -11.4765 2.00000
9 -10.4596 2.00000
10 -9.8825 2.00000
11 -9.3811 2.00000
12 -9.2440 2.00000
13 -8.8306 2.00000
14 -8.7784 2.00000
15 -8.3411 2.00000
16 -8.1215 2.00000
17 -7.8441 2.00000
18 -7.2217 2.00000
19 -7.1356 2.00000
20 -6.9583 2.00000
21 -6.7029 2.00000
22 -6.4197 2.00000
23 -6.1560 2.00522
24 -5.9345 2.07073
25 -5.8324 1.91277
26 0.0308 0.00000
27 0.2497 0.00000
28 0.5461 0.00000
29 0.7171 0.00000
30 0.8975 0.00000
31 1.0277 0.00000
32 1.3116 0.00000
33 1.4648 0.00000
34 1.5416 0.00000
35 1.5519 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1912 2.00000
2 -23.9551 2.00000
3 -23.5485 2.00000
4 -23.2301 2.00000
5 -14.0896 2.00000
6 -13.3789 2.00000
7 -12.6873 2.00000
8 -11.4767 2.00000
9 -10.4638 2.00000
10 -9.8800 2.00000
11 -9.3812 2.00000
12 -9.2399 2.00000
13 -8.8319 2.00000
14 -8.7812 2.00000
15 -8.3400 2.00000
16 -8.1203 2.00000
17 -7.8415 2.00000
18 -7.2199 2.00000
19 -7.1383 2.00000
20 -6.9602 2.00000
21 -6.7040 2.00000
22 -6.4247 2.00000
23 -6.1522 2.00563
24 -5.9306 2.07029
25 -5.8400 1.93865
26 0.1241 0.00000
27 0.2921 0.00000
28 0.5635 0.00000
29 0.6890 0.00000
30 0.8223 0.00000
31 1.0065 0.00000
32 1.2640 0.00000
33 1.3911 0.00000
34 1.5194 0.00000
35 1.6358 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1908 2.00000
2 -23.9546 2.00000
3 -23.5482 2.00000
4 -23.2298 2.00000
5 -14.0887 2.00000
6 -13.3785 2.00000
7 -12.6889 2.00000
8 -11.4763 2.00000
9 -10.4581 2.00000
10 -9.8824 2.00000
11 -9.3834 2.00000
12 -9.2430 2.00000
13 -8.8299 2.00000
14 -8.7764 2.00000
15 -8.3409 2.00000
16 -8.1214 2.00000
17 -7.8437 2.00000
18 -7.2206 2.00000
19 -7.1349 2.00000
20 -6.9592 2.00000
21 -6.7024 2.00000
22 -6.4200 2.00000
23 -6.1558 2.00524
24 -5.9309 2.07034
25 -5.8352 1.92294
26 0.1700 0.00000
27 0.2878 0.00000
28 0.5967 0.00000
29 0.6234 0.00000
30 0.8869 0.00000
31 1.1314 0.00000
32 1.2303 0.00000
33 1.3584 0.00000
34 1.4589 0.00000
35 1.6392 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.765 -0.039 -0.021 0.007 0.049 0.027 -0.009
-16.765 20.571 0.050 0.027 -0.009 -0.063 -0.034 0.011
-0.039 0.050 -10.259 0.021 -0.051 12.674 -0.027 0.068
-0.021 0.027 0.021 -10.255 0.060 -0.027 12.668 -0.080
0.007 -0.009 -0.051 0.060 -10.339 0.068 -0.080 12.781
0.049 -0.063 12.674 -0.027 0.068 -15.577 0.037 -0.091
0.027 -0.034 -0.027 12.668 -0.080 0.037 -15.568 0.107
-0.009 0.011 0.068 -0.080 12.781 -0.091 0.107 -15.720
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.137 0.073 -0.026 0.055 0.030 -0.010
0.580 0.141 0.127 0.069 -0.022 0.025 0.013 -0.005
0.137 0.127 2.292 -0.040 0.099 0.294 -0.028 0.069
0.073 0.069 -0.040 2.289 -0.125 -0.028 0.287 -0.083
-0.026 -0.022 0.099 -0.125 2.460 0.069 -0.083 0.403
0.055 0.025 0.294 -0.028 0.069 0.042 -0.008 0.020
0.030 0.013 -0.028 0.287 -0.083 -0.008 0.042 -0.023
-0.010 -0.005 0.069 -0.083 0.403 0.020 -0.023 0.075
------------------------ 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 68.05076 1130.64258 -210.48767 -27.68363 -140.58300 -656.54196
Hartree 823.69769 1527.05769 610.67265 -13.27217 -77.75746 -479.30848
E(xc) -204.45591 -203.50084 -204.52372 -0.06055 -0.24248 -0.39181
Local -1479.42072 -3203.36921 -992.04882 33.33476 206.78626 1126.16082
n-local 16.34452 15.71986 15.82916 -0.93804 -0.08823 0.96755
augment 7.88951 6.24294 7.97516 0.63396 0.62173 0.17048
Kinetic 758.50343 715.71983 762.98538 8.44717 10.74724 7.87428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8576651 -3.9540825 -2.0647971 0.4615048 -0.5159273 -1.0691139
in kB -2.9763089 -6.3351414 -3.3081712 0.7394126 -0.8266070 -1.7129101
external PRESSURE = -4.2065405 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
-----------------------------------------------------------------------------------------------
-.481E+02 0.180E+03 0.701E+02 0.510E+02 -.196E+03 -.789E+02 -.273E+01 0.159E+02 0.876E+01 0.264E-03 -.794E-03 -.254E-03
-.556E+02 -.488E+02 0.110E+03 0.422E+02 0.471E+02 -.114E+03 0.135E+02 0.168E+01 0.401E+01 0.483E-03 0.160E-03 -.599E-04
0.624E+02 0.784E+02 -.170E+03 -.569E+02 -.840E+02 0.186E+03 -.565E+01 0.577E+01 -.158E+02 -.246E-03 -.187E-03 0.204E-03
0.489E+02 -.134E+03 0.203E+02 -.192E+02 0.120E+03 -.299E+02 -.298E+02 0.146E+02 0.941E+01 -.322E-03 0.701E-03 0.190E-03
0.102E+03 0.151E+03 -.242E+01 -.104E+03 -.153E+03 0.207E+01 0.228E+01 0.245E+01 0.603E+00 0.980E-04 -.255E-03 -.871E-04
-.165E+03 0.620E+02 0.425E+02 0.169E+03 -.631E+02 -.428E+02 -.375E+01 0.127E+01 0.271E+00 0.862E-04 -.503E-03 0.709E-05
0.988E+02 -.651E+02 -.151E+03 -.999E+02 0.677E+02 0.153E+03 0.115E+01 -.291E+01 -.203E+01 -.204E-03 -.843E-04 0.312E-03
-.539E+02 -.146E+03 0.488E+02 0.554E+02 0.150E+03 -.503E+02 -.803E+00 -.454E+01 0.100E+01 0.514E-04 0.529E-03 -.658E-04
0.614E+01 0.441E+02 -.255E+02 -.591E+01 -.468E+02 0.273E+02 -.154E+00 0.266E+01 -.178E+01 -.149E-04 -.110E-03 -.113E-05
0.433E+02 0.182E+02 0.290E+02 -.458E+02 -.183E+02 -.311E+02 0.240E+01 0.116E+00 0.208E+01 -.606E-04 -.569E-04 -.378E-04
-.307E+02 0.227E+02 0.396E+02 0.320E+02 -.239E+02 -.422E+02 -.131E+01 0.132E+01 0.255E+01 0.531E-04 -.976E-04 -.312E-04
-.453E+02 0.659E+01 -.266E+02 0.473E+02 -.647E+01 0.288E+02 -.217E+01 -.664E-01 -.219E+01 0.807E-04 -.415E-04 0.101E-04
0.479E+02 -.944E+01 -.188E+02 -.510E+02 0.965E+01 0.192E+02 0.309E+01 -.272E+00 -.391E+00 -.623E-04 0.895E-05 0.103E-04
-.128E+02 -.197E+02 -.474E+02 0.145E+02 0.207E+02 0.500E+02 -.176E+01 -.974E+00 -.250E+01 0.212E-05 0.435E-04 0.459E-04
0.192E+02 -.372E+02 0.164E+02 -.223E+02 0.390E+02 -.163E+02 0.278E+01 -.162E+01 -.120E+00 0.288E-05 0.130E-03 0.168E-05
-.191E+02 -.199E+02 0.387E+02 0.202E+02 0.205E+02 -.412E+02 -.110E+01 -.567E+00 0.273E+01 0.149E-04 0.891E-04 -.977E-05
-.330E+02 -.263E+02 -.204E+02 0.349E+02 0.274E+02 0.226E+02 -.200E+01 -.979E+00 -.215E+01 -.129E-04 0.767E-04 -.172E-04
0.573E+02 -.838E+02 0.389E+02 -.613E+02 0.901E+02 -.423E+02 0.387E+01 -.644E+01 0.363E+01 -.168E-03 0.343E-03 -.117E-03
-----------------------------------------------------------------------------------------------
0.221E+02 -.274E+02 -.813E+01 -.995E-13 -.426E-13 0.711E-14 -.221E+02 0.274E+02 0.813E+01 0.453E-04 -.468E-04 0.100E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64094 2.46097 4.85657 0.179473 -0.036288 -0.027692
5.32520 4.96263 4.12038 0.016715 -0.004317 -0.075349
3.07518 3.52735 6.78271 -0.194183 0.149228 0.051197
3.11609 5.94766 5.73081 -0.025367 0.201635 -0.144800
3.26858 2.28576 5.72564 -0.229859 0.264469 0.249851
5.86786 3.44991 4.41713 0.280302 0.080301 -0.015357
2.62898 5.09694 7.05134 0.117171 -0.317378 0.041596
5.45861 6.60834 4.02511 0.693946 -0.407467 -0.525541
3.34461 1.04760 6.53664 0.075050 -0.105228 -0.005932
2.14331 2.22965 4.76062 -0.125872 -0.006462 -0.056049
6.47851 2.83797 3.20426 -0.084079 0.105295 -0.090481
6.91091 3.48995 5.49298 -0.151138 0.048062 0.028735
1.15258 5.22732 7.23961 0.070677 -0.063767 0.044712
3.42445 5.54819 8.22033 -0.121650 -0.029479 0.104150
4.18732 7.32815 4.09009 -0.324011 0.191671 -0.012959
6.02102 6.89982 2.65731 0.030269 0.014714 0.203216
6.41323 7.08441 5.06870 -0.089586 0.059706 0.046195
2.64349 6.69253 5.33034 -0.117856 -0.144696 0.184508
-----------------------------------------------------------------------------------
total drift: 0.005844 -0.003332 0.001896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1836575781 eV
energy without entropy= -90.2114193456 energy(sigma->0) = -90.19291150
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.980 0.005 4.221
2 1.231 2.978 0.004 4.213
3 1.234 2.974 0.005 4.213
4 1.241 2.966 0.010 4.216
5 0.672 0.963 0.312 1.947
6 0.667 0.958 0.313 1.938
7 0.673 0.957 0.300 1.930
8 0.686 0.972 0.203 1.861
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.155 0.001 0.000 0.156
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.76 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.388
User time (sec): 160.532
System time (sec): 0.856
Elapsed time (sec): 161.532
Maximum memory used (kb): 893908.
Average memory used (kb): N/A
Minor page faults: 159338
Major page faults: 0
Voluntary context switches: 4252