./iterations/neb0_image06_iter84_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 00:23:42
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 0.224 0.489- 6 1.64 5 1.65
2 0.544 0.470 0.409- 8 1.62 6 1.62
3 0.326 0.353 0.679- 5 1.64 7 1.65
4 0.365 0.586 0.546- 7 1.66 8 1.70
5 0.331 0.224 0.578- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.295 0.515 0.679- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.499 0.621 0.448- 17 1.49 16 1.51 2 1.62 4 1.70
9 0.327 0.102 0.663- 5 1.49
10 0.216 0.231 0.484- 5 1.49
11 0.655 0.270 0.319- 6 1.48
12 0.689 0.331 0.558- 6 1.48
13 0.148 0.540 0.672- 7 1.49
14 0.352 0.570 0.805- 7 1.49
15 0.367 0.791 0.431-
16 0.506 0.679 0.309- 8 1.51
17 0.597 0.694 0.533- 8 1.49
18 0.330 0.749 0.485-
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)
0.469710880 0.223584270 0.489415000
0.544103660 0.470122590 0.408659860
0.325635880 0.353448600 0.679458170
0.364908210 0.585754910 0.546246650
0.331056670 0.224349940 0.578178940
0.594332770 0.320056760 0.444317950
0.295162180 0.515431510 0.678941920
0.498681740 0.620834330 0.447816960
0.327080650 0.102342300 0.662814500
0.215908170 0.231164360 0.484209270
0.654872990 0.269618150 0.319056950
0.688806260 0.331232970 0.557814490
0.147906690 0.540154200 0.672070940
0.352198700 0.570350650 0.805346790
0.367292590 0.791172160 0.430646440
0.505596990 0.679384700 0.308672350
0.597255660 0.694290160 0.532844570
0.329575430 0.749225400 0.484546240
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)
0.46971088 0.22358427 0.48941500
0.54410366 0.47012259 0.40865986
0.32563588 0.35344860 0.67945817
0.36490821 0.58575491 0.54624665
0.33105667 0.22434994 0.57817894
0.59433277 0.32005676 0.44431795
0.29516218 0.51543151 0.67894192
0.49868174 0.62083433 0.44781696
0.32708065 0.10234230 0.66281450
0.21590817 0.23116436 0.48420927
0.65487299 0.26961815 0.31905695
0.68880626 0.33123297 0.55781449
0.14790669 0.54015420 0.67207094
0.35219870 0.57035065 0.80534679
0.36729259 0.79117216 0.43064644
0.50559699 0.67938470 0.30867235
0.59725566 0.69429016 0.53284457
0.32957543 0.74922540 0.48454624
position of ions in cartesian coordinates (Angst):
4.69710880 2.23584270 4.89415000
5.44103660 4.70122590 4.08659860
3.25635880 3.53448600 6.79458170
3.64908210 5.85754910 5.46246650
3.31056670 2.24349940 5.78178940
5.94332770 3.20056760 4.44317950
2.95162180 5.15431510 6.78941920
4.98681740 6.20834330 4.47816960
3.27080650 1.02342300 6.62814500
2.15908170 2.31164360 4.84209270
6.54872990 2.69618150 3.19056950
6.88806260 3.31232970 5.57814490
1.47906690 5.40154200 6.72070940
3.52198700 5.70350650 8.05346790
3.67292590 7.91172160 4.30646440
5.05596990 6.79384700 3.08672350
5.97255660 6.94290160 5.32844570
3.29575430 7.49225400 4.84546240
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3758831E+03 (-0.1431187E+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 = 1148.91092084
-Hartree energ DENC = -2938.46502764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61312219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00632230
eigenvalues EBANDS = -267.89438281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.88312827 eV
energy without entropy = 375.88945057 energy(sigma->0) = 375.88523570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722115E+03 (-0.3599524E+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 = 1148.91092084
-Hartree energ DENC = -2938.46502764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61312219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00785327
eigenvalues EBANDS = -640.12009181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67159485 eV
energy without entropy = 3.66374157 energy(sigma->0) = 3.66897709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9924398E+02 (-0.9892248E+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 = 1148.91092084
-Hartree energ DENC = -2938.46502764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61312219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01598991
eigenvalues EBANDS = -739.37221289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57238960 eV
energy without entropy = -95.58837951 energy(sigma->0) = -95.57771957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4619684E+01 (-0.4608450E+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 = 1148.91092084
-Hartree energ DENC = -2938.46502764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61312219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01887648
eigenvalues EBANDS = -743.99478331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19207345 eV
energy without entropy = -100.21094993 energy(sigma->0) = -100.19836561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9425281E-01 (-0.9421714E-01)
number of electron 49.9999982 magnetization
augmentation part 2.7047691 magnetization
Broyden mixing:
rms(total) = 0.22675E+01 rms(broyden)= 0.22667E+01
rms(prec ) = 0.27710E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -2938.46502764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61312219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01852964
eigenvalues EBANDS = -744.08868928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28632626 eV
energy without entropy = -100.30485590 energy(sigma->0) = -100.29250281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8655602E+01 (-0.3092710E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1379890 magnetization
Broyden mixing:
rms(total) = 0.11821E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.13135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3041.42154053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.33868210
PAW double counting = 3151.97538277 -3090.36546993
entropy T*S EENTRO = 0.02241552
eigenvalues EBANDS = -637.72626594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63072398 eV
energy without entropy = -91.65313950 energy(sigma->0) = -91.63819582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8378764E+00 (-0.1713821E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0477306 magnetization
Broyden mixing:
rms(total) = 0.48143E+00 rms(broyden)= 0.48136E+00
rms(prec ) = 0.58667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
1.1196 1.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3068.65990119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.46821000
PAW double counting = 4856.53904100 -4795.05554295
entropy T*S EENTRO = 0.02231642
eigenvalues EBANDS = -611.65304284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79284754 eV
energy without entropy = -90.81516395 energy(sigma->0) = -90.80028634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3830268E+00 (-0.5242409E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0673515 magnetization
Broyden mixing:
rms(total) = 0.16727E+00 rms(broyden)= 0.16726E+00
rms(prec ) = 0.22916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.1897 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3084.62873414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.71939820
PAW double counting = 5604.25157228 -5542.77131065
entropy T*S EENTRO = 0.02004489
eigenvalues EBANDS = -596.54686334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40982073 eV
energy without entropy = -90.42986562 energy(sigma->0) = -90.41650236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9208312E-01 (-0.1326974E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0696627 magnetization
Broyden mixing:
rms(total) = 0.42338E-01 rms(broyden)= 0.42318E-01
rms(prec ) = 0.87476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
2.4019 1.0937 1.0937 1.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3101.21727206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73046290
PAW double counting = 5909.66483533 -5848.23648587
entropy T*S EENTRO = 0.01843644
eigenvalues EBANDS = -580.82378639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31773762 eV
energy without entropy = -90.33617406 energy(sigma->0) = -90.32388310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9864900E-02 (-0.4365435E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0599370 magnetization
Broyden mixing:
rms(total) = 0.30422E-01 rms(broyden)= 0.30410E-01
rms(prec ) = 0.54927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
2.4696 2.4696 0.9494 1.1527 1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3110.88245357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10576928
PAW double counting = 5922.14550676 -5860.72947421
entropy T*S EENTRO = 0.01754391
eigenvalues EBANDS = -571.51083691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30787272 eV
energy without entropy = -90.32541662 energy(sigma->0) = -90.31372069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4617227E-02 (-0.1272239E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0670728 magnetization
Broyden mixing:
rms(total) = 0.16664E-01 rms(broyden)= 0.16655E-01
rms(prec ) = 0.31859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
2.6396 2.2724 0.9572 1.2569 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3112.78245710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03497719
PAW double counting = 5833.90681152 -5772.44395824
entropy T*S EENTRO = 0.01723113
eigenvalues EBANDS = -569.59116648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31248994 eV
energy without entropy = -90.32972108 energy(sigma->0) = -90.31823365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1767691E-02 (-0.2273887E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0663438 magnetization
Broyden mixing:
rms(total) = 0.11894E-01 rms(broyden)= 0.11894E-01
rms(prec ) = 0.22709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7054
3.2573 2.6367 1.5558 0.9570 1.2228 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3115.06525789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11892088
PAW double counting = 5854.33621904 -5792.87493647
entropy T*S EENTRO = 0.01679588
eigenvalues EBANDS = -567.39207110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31425763 eV
energy without entropy = -90.33105352 energy(sigma->0) = -90.31985626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.4795692E-02 (-0.3616541E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0631192 magnetization
Broyden mixing:
rms(total) = 0.74352E-02 rms(broyden)= 0.74273E-02
rms(prec ) = 0.12327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
3.5889 2.5349 2.0441 0.9216 1.1031 1.1031 1.0435 1.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3117.32824556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15107937
PAW double counting = 5856.15348814 -5794.68822468
entropy T*S EENTRO = 0.01604252
eigenvalues EBANDS = -565.16926515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31905333 eV
energy without entropy = -90.33509584 energy(sigma->0) = -90.32440083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1419087E-02 (-0.5209483E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0639739 magnetization
Broyden mixing:
rms(total) = 0.53404E-02 rms(broyden)= 0.53400E-02
rms(prec ) = 0.90048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
4.1583 2.4676 2.4676 1.1768 1.1768 0.9939 0.9062 1.0830 1.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3117.70001674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15687222
PAW double counting = 5857.93614914 -5796.46867330
entropy T*S EENTRO = 0.01603893
eigenvalues EBANDS = -564.80691470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32047241 eV
energy without entropy = -90.33651134 energy(sigma->0) = -90.32581872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3057049E-02 (-0.8917276E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0633060 magnetization
Broyden mixing:
rms(total) = 0.41439E-02 rms(broyden)= 0.41410E-02
rms(prec ) = 0.61682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8419
5.6300 2.6938 2.2966 1.6277 1.0704 1.0704 1.1040 1.1040 0.9112 0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3118.32022423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17227981
PAW double counting = 5865.12112284 -5803.65815515
entropy T*S EENTRO = 0.01614681
eigenvalues EBANDS = -564.20077158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32352946 eV
energy without entropy = -90.33967627 energy(sigma->0) = -90.32891173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1369628E-02 (-0.2227406E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0641214 magnetization
Broyden mixing:
rms(total) = 0.31680E-02 rms(broyden)= 0.31673E-02
rms(prec ) = 0.44645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8365
5.9204 2.7394 2.5801 1.6858 1.0521 1.0521 1.1145 1.1145 1.0788 0.8652
0.9982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3118.22282010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15589443
PAW double counting = 5858.73978510 -5797.27505533
entropy T*S EENTRO = 0.01608117
eigenvalues EBANDS = -564.28485640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32489909 eV
energy without entropy = -90.34098026 energy(sigma->0) = -90.33025948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.8449051E-03 (-0.1712221E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0643909 magnetization
Broyden mixing:
rms(total) = 0.13253E-02 rms(broyden)= 0.13231E-02
rms(prec ) = 0.21116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
6.1731 2.7389 2.5208 1.7271 1.1170 1.1170 1.1499 1.1499 1.1240 1.1240
0.9379 0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3118.25363931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15507234
PAW double counting = 5859.35683863 -5797.89186672
entropy T*S EENTRO = 0.01591171
eigenvalues EBANDS = -564.25413268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32574399 eV
energy without entropy = -90.34165570 energy(sigma->0) = -90.33104790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.5308757E-03 (-0.1108405E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0642147 magnetization
Broyden mixing:
rms(total) = 0.15242E-02 rms(broyden)= 0.15234E-02
rms(prec ) = 0.19841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
7.3289 3.6170 2.6155 2.1633 1.0625 1.0625 1.4181 1.0945 1.0945 0.9786
0.9786 0.9102 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3118.17981089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15106606
PAW double counting = 5859.20118690 -5797.73649935
entropy T*S EENTRO = 0.01590526
eigenvalues EBANDS = -564.32419488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32627487 eV
energy without entropy = -90.34218013 energy(sigma->0) = -90.33157662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1669165E-03 (-0.1266109E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0642447 magnetization
Broyden mixing:
rms(total) = 0.13016E-02 rms(broyden)= 0.13016E-02
rms(prec ) = 0.16293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
7.4396 3.7607 2.6083 2.2164 1.5486 1.0495 1.0495 1.0296 1.0296 1.1063
1.1063 0.9012 0.9205 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3118.16502309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14943051
PAW double counting = 5859.07090400 -5797.60614241
entropy T*S EENTRO = 0.01590439
eigenvalues EBANDS = -564.33758723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32644179 eV
energy without entropy = -90.34234618 energy(sigma->0) = -90.33174325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 527
total energy-change (2. order) :-0.8495874E-04 (-0.2417850E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0643082 magnetization
Broyden mixing:
rms(total) = 0.49902E-03 rms(broyden)= 0.49819E-03
rms(prec ) = 0.64319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9171
7.5030 4.0962 2.5584 2.5584 1.7897 1.1415 1.1415 1.0159 1.0159 1.1137
1.1137 1.0053 1.0053 0.9062 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3118.15099813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14896487
PAW double counting = 5859.01096539 -5797.54607534
entropy T*S EENTRO = 0.01591796
eigenvalues EBANDS = -564.35137353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32652675 eV
energy without entropy = -90.34244470 energy(sigma->0) = -90.33183273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5421764E-04 (-0.8396822E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0642346 magnetization
Broyden mixing:
rms(total) = 0.32706E-03 rms(broyden)= 0.32688E-03
rms(prec ) = 0.42000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
7.7792 4.3874 2.6453 2.6453 1.9512 1.5397 1.1132 1.1132 0.9929 0.9929
0.9048 0.9048 1.0607 1.0607 0.9533 0.9533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3118.14948514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14917739
PAW double counting = 5859.20506804 -5797.74035499
entropy T*S EENTRO = 0.01592064
eigenvalues EBANDS = -564.35297893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32658096 eV
energy without entropy = -90.34250161 energy(sigma->0) = -90.33188784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1908393E-04 (-0.3994528E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0642248 magnetization
Broyden mixing:
rms(total) = 0.43474E-03 rms(broyden)= 0.43465E-03
rms(prec ) = 0.54458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9820
7.9201 4.8367 2.7830 2.7830 2.1940 1.8463 1.1160 1.1160 1.0304 1.0304
1.1245 1.1245 1.0489 1.0489 0.9347 0.8782 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3118.15278566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14943147
PAW double counting = 5859.38054837 -5797.91585032
entropy T*S EENTRO = 0.01593204
eigenvalues EBANDS = -564.34994799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32660005 eV
energy without entropy = -90.34253209 energy(sigma->0) = -90.33191073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.8778712E-05 (-0.1911604E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0642248 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.91092084
-Hartree energ DENC = -3118.15505844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14962083
PAW double counting = 5859.38893299 -5797.92422874
entropy T*S EENTRO = 0.01592327
eigenvalues EBANDS = -564.34787077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32660883 eV
energy without entropy = -90.34253210 energy(sigma->0) = -90.33191658
--------------------------------------------------------------------------------------------------------
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 -79.6418 2 -79.5072 3 -79.6663 4 -79.5738 5 -93.0828
6 -92.9552 7 -93.1767 8 -93.3394 9 -39.6559 10 -39.5982
11 -39.6197 12 -39.5761 13 -39.6788 14 -39.6707 15 -40.6915
16 -39.6610 17 -39.6980 18 -41.1056
E-fermi : -5.6119 XC(G=0): -2.5674 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2727 2.00000
2 -23.7581 2.00000
3 -23.6716 2.00000
4 -23.1035 2.00000
5 -14.3283 2.00000
6 -13.1028 2.00000
7 -12.9980 2.00000
8 -11.2568 2.00000
9 -10.7164 2.00000
10 -9.9651 2.00000
11 -9.5633 2.00000
12 -9.2367 2.00000
13 -9.1447 2.00000
14 -8.8935 2.00000
15 -8.4548 2.00000
16 -8.3981 2.00000
17 -8.0208 2.00000
18 -7.4913 2.00000
19 -7.4343 2.00000
20 -7.0336 2.00000
21 -6.9291 2.00000
22 -6.4413 2.00000
23 -6.1516 2.00091
24 -6.0168 2.01477
25 -5.7748 1.98724
26 0.0017 0.00000
27 0.2727 0.00000
28 0.4626 0.00000
29 0.6722 0.00000
30 0.8065 0.00000
31 1.3112 0.00000
32 1.3977 0.00000
33 1.5000 0.00000
34 1.5696 0.00000
35 1.6917 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2730 2.00000
2 -23.7587 2.00000
3 -23.6721 2.00000
4 -23.1041 2.00000
5 -14.3285 2.00000
6 -13.1032 2.00000
7 -12.9983 2.00000
8 -11.2573 2.00000
9 -10.7166 2.00000
10 -9.9645 2.00000
11 -9.5646 2.00000
12 -9.2373 2.00000
13 -9.1456 2.00000
14 -8.8933 2.00000
15 -8.4555 2.00000
16 -8.3985 2.00000
17 -8.0212 2.00000
18 -7.4921 2.00000
19 -7.4352 2.00000
20 -7.0346 2.00000
21 -6.9301 2.00000
22 -6.4417 2.00000
23 -6.1517 2.00091
24 -6.0180 2.01448
25 -5.7777 1.99425
26 0.1737 0.00000
27 0.2863 0.00000
28 0.4317 0.00000
29 0.6612 0.00000
30 0.7865 0.00000
31 1.0107 0.00000
32 1.3686 0.00000
33 1.4329 0.00000
34 1.5595 0.00000
35 1.7521 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2730 2.00000
2 -23.7586 2.00000
3 -23.6722 2.00000
4 -23.1040 2.00000
5 -14.3271 2.00000
6 -13.1073 2.00000
7 -12.9984 2.00000
8 -11.2485 2.00000
9 -10.7129 2.00000
10 -9.9767 2.00000
11 -9.5698 2.00000
12 -9.2462 2.00000
13 -9.1445 2.00000
14 -8.8939 2.00000
15 -8.4559 2.00000
16 -8.3703 2.00000
17 -8.0336 2.00000
18 -7.4837 2.00000
19 -7.4290 2.00000
20 -7.0399 2.00000
21 -6.9258 2.00000
22 -6.4477 2.00000
23 -6.1593 2.00075
24 -6.0280 2.01222
25 -5.7700 1.97509
26 0.1037 0.00000
27 0.3418 0.00000
28 0.5173 0.00000
29 0.5808 0.00000
30 0.9423 0.00000
31 1.2281 0.00000
32 1.2812 0.00000
33 1.4097 0.00000
34 1.6100 0.00000
35 1.6790 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2731 2.00000
2 -23.7587 2.00000
3 -23.6721 2.00000
4 -23.1040 2.00000
5 -14.3285 2.00000
6 -13.1031 2.00000
7 -12.9982 2.00000
8 -11.2572 2.00000
9 -10.7168 2.00000
10 -9.9654 2.00000
11 -9.5637 2.00000
12 -9.2372 2.00000
13 -9.1460 2.00000
14 -8.8937 2.00000
15 -8.4540 2.00000
16 -8.3985 2.00000
17 -8.0221 2.00000
18 -7.4921 2.00000
19 -7.4352 2.00000
20 -7.0348 2.00000
21 -6.9278 2.00000
22 -6.4421 2.00000
23 -6.1542 2.00086
24 -6.0174 2.01461
25 -5.7765 1.99145
26 0.1603 0.00000
27 0.2645 0.00000
28 0.5021 0.00000
29 0.6159 0.00000
30 0.8177 0.00000
31 0.8748 0.00000
32 1.3726 0.00000
33 1.5273 0.00000
34 1.6849 0.00000
35 1.7214 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2730 2.00000
2 -23.7587 2.00000
3 -23.6721 2.00000
4 -23.1040 2.00000
5 -14.3271 2.00000
6 -13.1074 2.00000
7 -12.9984 2.00000
8 -11.2484 2.00000
9 -10.7124 2.00000
10 -9.9759 2.00000
11 -9.5705 2.00000
12 -9.2464 2.00000
13 -9.1450 2.00000
14 -8.8933 2.00000
15 -8.4560 2.00000
16 -8.3701 2.00000
17 -8.0336 2.00000
18 -7.4835 2.00000
19 -7.4294 2.00000
20 -7.0401 2.00000
21 -6.9263 2.00000
22 -6.4469 2.00000
23 -6.1590 2.00076
24 -6.0281 2.01221
25 -5.7723 1.98096
26 0.2817 0.00000
27 0.3527 0.00000
28 0.5579 0.00000
29 0.6131 0.00000
30 0.8653 0.00000
31 0.9451 0.00000
32 1.3234 0.00000
33 1.4102 0.00000
34 1.4826 0.00000
35 1.6108 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2729 2.00000
2 -23.7587 2.00000
3 -23.6722 2.00000
4 -23.1039 2.00000
5 -14.3271 2.00000
6 -13.1073 2.00000
7 -12.9983 2.00000
8 -11.2485 2.00000
9 -10.7126 2.00000
10 -9.9768 2.00000
11 -9.5697 2.00000
12 -9.2463 2.00000
13 -9.1456 2.00000
14 -8.8938 2.00000
15 -8.4546 2.00000
16 -8.3702 2.00000
17 -8.0344 2.00000
18 -7.4836 2.00000
19 -7.4291 2.00000
20 -7.0400 2.00000
21 -6.9237 2.00000
22 -6.4475 2.00000
23 -6.1609 2.00072
24 -6.0278 2.01227
25 -5.7710 1.97784
26 0.2331 0.00000
27 0.3841 0.00000
28 0.4698 0.00000
29 0.6147 0.00000
30 0.9425 0.00000
31 0.9898 0.00000
32 1.2486 0.00000
33 1.4114 0.00000
34 1.5867 0.00000
35 1.6570 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2730 2.00000
2 -23.7585 2.00000
3 -23.6721 2.00000
4 -23.1041 2.00000
5 -14.3285 2.00000
6 -13.1032 2.00000
7 -12.9983 2.00000
8 -11.2573 2.00000
9 -10.7164 2.00000
10 -9.9645 2.00000
11 -9.5644 2.00000
12 -9.2373 2.00000
13 -9.1467 2.00000
14 -8.8932 2.00000
15 -8.4541 2.00000
16 -8.3984 2.00000
17 -8.0219 2.00000
18 -7.4921 2.00000
19 -7.4356 2.00000
20 -7.0350 2.00000
21 -6.9282 2.00000
22 -6.4417 2.00000
23 -6.1533 2.00088
24 -6.0176 2.01456
25 -5.7788 1.99668
26 0.2133 0.00000
27 0.3059 0.00000
28 0.5425 0.00000
29 0.6768 0.00000
30 0.8127 0.00000
31 0.9609 0.00000
32 1.2470 0.00000
33 1.4064 0.00000
34 1.4815 0.00000
35 1.6365 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2725 2.00000
2 -23.7583 2.00000
3 -23.6718 2.00000
4 -23.1036 2.00000
5 -14.3270 2.00000
6 -13.1071 2.00000
7 -12.9981 2.00000
8 -11.2480 2.00000
9 -10.7119 2.00000
10 -9.9756 2.00000
11 -9.5702 2.00000
12 -9.2461 2.00000
13 -9.1458 2.00000
14 -8.8927 2.00000
15 -8.4543 2.00000
16 -8.3698 2.00000
17 -8.0338 2.00000
18 -7.4830 2.00000
19 -7.4288 2.00000
20 -7.0397 2.00000
21 -6.9239 2.00000
22 -6.4464 2.00000
23 -6.1600 2.00074
24 -6.0271 2.01241
25 -5.7728 1.98243
26 0.3310 0.00000
27 0.3882 0.00000
28 0.5591 0.00000
29 0.6073 0.00000
30 0.9638 0.00000
31 1.0407 0.00000
32 1.2378 0.00000
33 1.2878 0.00000
34 1.5259 0.00000
35 1.5798 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
13.671 -16.751 -0.046 -0.020 0.006 0.057 0.025 -0.007
-16.751 20.553 0.058 0.026 -0.007 -0.073 -0.032 0.009
-0.046 0.058 -10.245 0.014 -0.040 12.654 -0.019 0.054
-0.020 0.026 0.014 -10.243 0.062 -0.019 12.652 -0.083
0.006 -0.007 -0.040 0.062 -10.330 0.054 -0.083 12.768
0.057 -0.073 12.654 -0.019 0.054 -15.549 0.025 -0.073
0.025 -0.032 -0.019 12.652 -0.083 0.025 -15.546 0.112
-0.007 0.009 0.054 -0.083 12.768 -0.073 0.112 -15.702
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.162 0.069 -0.019 0.066 0.028 -0.008
0.573 0.140 0.148 0.066 -0.019 0.030 0.013 -0.004
0.162 0.148 2.280 -0.032 0.082 0.288 -0.020 0.056
0.069 0.066 -0.032 2.290 -0.117 -0.020 0.288 -0.084
-0.019 -0.019 0.082 -0.117 2.450 0.056 -0.084 0.404
0.066 0.030 0.288 -0.020 0.056 0.041 -0.006 0.016
0.028 0.013 -0.020 0.288 -0.084 -0.006 0.042 -0.024
-0.008 -0.004 0.056 -0.084 0.404 0.016 -0.024 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 34.39795 1297.99708 -183.48625 -61.66221 -90.00714 -743.88033
Hartree 771.55134 1720.16065 626.44964 -51.00050 -59.69033 -488.35983
E(xc) -204.74500 -204.01477 -205.00431 -0.13042 -0.21148 -0.66558
Local -1385.71644 -3574.95502 -1031.97723 112.62505 145.89242 1209.93702
n-local 12.72524 14.40081 16.21749 1.38692 0.62258 -0.06755
augment 7.91299 6.91099 7.78929 -0.19836 0.05322 0.75472
Kinetic 753.38340 734.02601 757.64422 -3.78704 3.77031 23.99762
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9574531 2.0588141 -4.8341010 -2.7665735 0.4295786 1.7160638
in kB -4.7383643 3.2985852 -7.7450870 -4.4325413 0.6882611 2.7494385
external PRESSURE = -3.0616220 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
-----------------------------------------------------------------------------------------------
-.422E+02 0.200E+03 0.665E+02 0.444E+02 -.219E+03 -.747E+02 -.241E+01 0.185E+02 0.829E+01 -.639E-04 -.851E-03 0.213E-04
-.114E+03 -.350E+02 0.162E+03 0.113E+03 0.351E+02 -.178E+03 0.155E+01 -.454E+00 0.159E+02 0.101E-03 0.147E-03 0.404E-03
0.704E+02 0.684E+02 -.197E+03 -.655E+02 -.744E+02 0.217E+03 -.497E+01 0.621E+01 -.199E+02 -.114E-03 -.286E-03 0.954E-03
0.962E+02 -.135E+03 -.190E+01 -.105E+03 0.141E+03 -.538E+01 0.937E+01 -.585E+01 0.745E+01 -.129E-03 0.503E-03 0.537E-03
0.116E+03 0.145E+03 -.109E+02 -.119E+03 -.147E+03 0.107E+02 0.290E+01 0.171E+01 0.761E-01 0.200E-03 0.558E-03 0.656E-03
-.174E+03 0.777E+02 0.439E+02 0.177E+03 -.770E+02 -.439E+02 -.301E+01 -.770E+00 -.579E-01 0.328E-04 -.147E-02 0.472E-03
0.108E+03 -.858E+02 -.138E+03 -.110E+03 0.870E+02 0.140E+03 0.199E+01 -.109E+01 -.300E+01 -.242E-03 -.121E-02 0.886E-03
-.686E+02 -.168E+03 0.620E+02 0.756E+02 0.167E+03 -.635E+02 -.719E+01 0.456E+00 0.194E+01 0.862E-04 0.146E-02 0.666E-04
0.110E+02 0.425E+02 -.278E+02 -.111E+02 -.451E+02 0.296E+02 0.908E-01 0.262E+01 -.184E+01 -.326E-04 -.639E-05 0.329E-04
0.462E+02 0.151E+02 0.276E+02 -.487E+02 -.150E+02 -.296E+02 0.244E+01 -.144E+00 0.200E+01 0.609E-06 -.210E-04 0.605E-04
-.318E+02 0.217E+02 0.415E+02 0.332E+02 -.231E+02 -.442E+02 -.131E+01 0.104E+01 0.277E+01 0.154E-04 -.931E-04 -.513E-05
-.471E+02 0.616E+01 -.294E+02 0.493E+02 -.603E+01 0.319E+02 -.202E+01 -.270E+00 -.245E+01 0.339E-04 -.448E-04 0.689E-04
0.513E+02 -.145E+02 -.114E+02 -.542E+02 0.150E+02 0.113E+02 0.310E+01 -.517E+00 0.127E+00 -.190E-04 -.216E-04 0.104E-03
-.601E+01 -.230E+02 -.490E+02 0.724E+01 0.241E+02 0.516E+02 -.120E+01 -.115E+01 -.269E+01 -.554E-04 -.203E-04 0.514E-04
0.372E+01 -.389E+02 0.266E+02 -.220E+01 0.421E+02 -.296E+02 -.201E+01 -.270E+01 0.324E+01 -.116E-04 0.750E-04 0.372E-04
-.816E+01 -.289E+02 0.458E+02 0.784E+01 0.301E+02 -.482E+02 -.307E+00 -.108E+01 0.284E+01 -.409E-04 0.140E-03 -.244E-04
-.391E+02 -.336E+02 -.188E+02 0.410E+02 0.351E+02 0.205E+02 -.208E+01 -.154E+01 -.176E+01 -.363E-04 0.744E-04 0.289E-04
0.310E+02 -.319E+02 -.146E+01 -.334E+02 0.304E+02 0.418E+01 0.254E+01 0.245E+01 -.332E+01 -.889E-05 0.217E-03 -.232E-04
-----------------------------------------------------------------------------------------------
0.252E+01 -.174E+02 -.966E+01 -.142E-13 -.284E-13 -.249E-13 -.251E+01 0.174E+02 0.966E+01 -.284E-03 -.857E-03 0.433E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69711 2.23584 4.89415 -0.138935 -0.143934 0.043616
5.44104 4.70123 4.08660 0.451459 -0.374685 -0.256926
3.25636 3.53449 6.79458 -0.035343 0.164907 0.116549
3.64908 5.85755 5.46247 0.107852 -0.291264 0.169677
3.31057 2.24350 5.78179 -0.011295 -0.124437 -0.091293
5.94333 3.20057 4.44318 0.142192 -0.023326 -0.010502
2.95162 5.15432 6.78942 0.242192 0.070008 -0.307103
4.98682 6.20834 4.47817 -0.120314 -0.323822 0.418443
3.27081 1.02342 6.62815 0.038723 -0.022653 -0.044189
2.15908 2.31164 4.84209 -0.037277 -0.038886 -0.034004
6.54873 2.69618 3.19057 0.058748 -0.282995 0.031793
6.88806 3.31233 5.57814 0.217956 -0.136928 0.099763
1.47907 5.40154 6.72071 0.124250 -0.026513 -0.068156
3.52199 5.70351 8.05347 0.021822 0.007780 -0.113500
3.67293 7.91172 4.30646 -0.494938 0.461558 0.191109
5.05597 6.79385 3.08672 -0.629302 0.109431 0.452339
5.97256 6.94290 5.32845 -0.119580 -0.032345 0.007429
3.29575 7.49225 4.84546 0.181790 1.008105 -0.605043
-----------------------------------------------------------------------------------
total drift: 0.013464 0.009767 -0.000470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3266088257 eV
energy without entropy= -90.3425320971 energy(sigma->0) = -90.33191658
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.236 2.998 0.005 4.239
3 1.238 2.970 0.005 4.213
4 1.235 2.965 0.004 4.205
5 0.673 0.959 0.306 1.938
6 0.674 0.973 0.320 1.967
7 0.670 0.945 0.299 1.913
8 0.667 0.926 0.298 1.890
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.160
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.089
User time (sec): 160.137
System time (sec): 0.952
Elapsed time (sec): 161.251
Maximum memory used (kb): 893780.
Average memory used (kb): N/A
Minor page faults: 174141
Major page faults: 0
Voluntary context switches: 2800