iterations/neb0_image05_iter36_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:08:44
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 0.227 0.484- 6 1.64 5 1.64
2 0.533 0.477 0.403- 6 1.67 8 1.68
3 0.334 0.372 0.657- 5 1.60 7 1.63
4 0.346 0.616 0.569- 18 1.11 7 1.67 8 2.15
5 0.333 0.236 0.574- 10 1.48 9 1.49 3 1.60 1 1.64
6 0.593 0.325 0.439- 12 1.49 11 1.50 1 1.64 2 1.67
7 0.283 0.523 0.692- 14 1.45 13 1.46 3 1.63 4 1.67
8 0.503 0.640 0.424- 17 1.48 16 1.51 2 1.68 4 2.15
9 0.331 0.116 0.663- 5 1.49
10 0.216 0.232 0.482- 5 1.48
11 0.661 0.250 0.329- 6 1.50
12 0.691 0.331 0.551- 6 1.49
13 0.137 0.525 0.699- 7 1.46
14 0.340 0.563 0.820- 7 1.45
15 0.377 0.767 0.426-
16 0.540 0.685 0.284- 8 1.51
17 0.593 0.683 0.534- 8 1.48
18 0.330 0.703 0.501- 4 1.11
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)
0.469804270 0.226674210 0.483550640
0.533188360 0.476684810 0.403456910
0.333775950 0.372181050 0.657230000
0.345940370 0.616126220 0.568979560
0.332635150 0.235610300 0.573799970
0.592854720 0.325364160 0.439435520
0.282555550 0.523159360 0.692475070
0.503190980 0.640457930 0.424302410
0.330817980 0.116225640 0.662630700
0.216182030 0.232489280 0.482209970
0.661141650 0.250282850 0.328549490
0.691467650 0.331404640 0.550927010
0.136694800 0.525487740 0.698762890
0.340124900 0.562941730 0.820015880
0.376691410 0.767227820 0.425847050
0.539737900 0.684680480 0.284190380
0.592956420 0.682806000 0.534132370
0.330326040 0.702713750 0.500562170
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)
0.46980427 0.22667421 0.48355064
0.53318836 0.47668481 0.40345691
0.33377595 0.37218105 0.65723000
0.34594037 0.61612622 0.56897956
0.33263515 0.23561030 0.57379997
0.59285472 0.32536416 0.43943552
0.28255555 0.52315936 0.69247507
0.50319098 0.64045793 0.42430241
0.33081798 0.11622564 0.66263070
0.21618203 0.23248928 0.48220997
0.66114165 0.25028285 0.32854949
0.69146765 0.33140464 0.55092701
0.13669480 0.52548774 0.69876289
0.34012490 0.56294173 0.82001588
0.37669141 0.76722782 0.42584705
0.53973790 0.68468048 0.28419038
0.59295642 0.68280600 0.53413237
0.33032604 0.70271375 0.50056217
position of ions in cartesian coordinates (Angst):
4.69804270 2.26674210 4.83550640
5.33188360 4.76684810 4.03456910
3.33775950 3.72181050 6.57230000
3.45940370 6.16126220 5.68979560
3.32635150 2.35610300 5.73799970
5.92854720 3.25364160 4.39435520
2.82555550 5.23159360 6.92475070
5.03190980 6.40457930 4.24302410
3.30817980 1.16225640 6.62630700
2.16182030 2.32489280 4.82209970
6.61141650 2.50282850 3.28549490
6.91467650 3.31404640 5.50927010
1.36694800 5.25487740 6.98762890
3.40124900 5.62941730 8.20015880
3.76691410 7.67227820 4.25847050
5.39737900 6.84680480 2.84190380
5.92956420 6.82806000 5.34132370
3.30326040 7.02713750 5.00562170
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4067 (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) : 0.3710188E+03 (-0.1430456E+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 = 1100.99085006
-Hartree energ DENC = -2895.68163450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47501161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00333809
eigenvalues EBANDS = -267.48691124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.01879583 eV
energy without entropy = 371.02213392 energy(sigma->0) = 371.01990852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3665775E+03 (-0.3553367E+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 = 1100.99085006
-Hartree energ DENC = -2895.68163450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47501161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00231412
eigenvalues EBANDS = -634.07004885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.44131043 eV
energy without entropy = 4.43899631 energy(sigma->0) = 4.44053906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9763206E+02 (-0.9723750E+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 = 1100.99085006
-Hartree energ DENC = -2895.68163450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47501161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01201973
eigenvalues EBANDS = -731.71181503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.19075014 eV
energy without entropy = -93.20276987 energy(sigma->0) = -93.19475672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5011269E+01 (-0.4995114E+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 = 1100.99085006
-Hartree energ DENC = -2895.68163450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47501161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01164457
eigenvalues EBANDS = -736.72270867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.20201894 eV
energy without entropy = -98.21366351 energy(sigma->0) = -98.20590046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1072556E+00 (-0.1072159E+00)
number of electron 49.9999895 magnetization
augmentation part 2.6747779 magnetization
Broyden mixing:
rms(total) = 0.22015E+01 rms(broyden)= 0.22006E+01
rms(prec ) = 0.27056E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -2895.68163450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47501161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01163871
eigenvalues EBANDS = -736.82995841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.30927453 eV
energy without entropy = -98.32091325 energy(sigma->0) = -98.31315411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8385141E+01 (-0.2992892E+01)
number of electron 49.9999913 magnetization
augmentation part 2.1052994 magnetization
Broyden mixing:
rms(total) = 0.11390E+01 rms(broyden)= 0.11386E+01
rms(prec ) = 0.12717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -2996.94101850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.03514943
PAW double counting = 3072.55274322 -3010.89534035
entropy T*S EENTRO = 0.01587961
eigenvalues EBANDS = -632.31754803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92413337 eV
energy without entropy = -89.94001298 energy(sigma->0) = -89.92942657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8180369E+00 (-0.1690877E+00)
number of electron 49.9999915 magnetization
augmentation part 2.0237014 magnetization
Broyden mixing:
rms(total) = 0.47394E+00 rms(broyden)= 0.47388E+00
rms(prec ) = 0.58047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.1067 1.4213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3021.34160554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.97885955
PAW double counting = 4618.37643839 -4556.80944240
entropy T*S EENTRO = 0.02176906
eigenvalues EBANDS = -608.95811675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10609644 eV
energy without entropy = -89.12786550 energy(sigma->0) = -89.11335280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3810396E+00 (-0.5981157E-01)
number of electron 49.9999914 magnetization
augmentation part 2.0454700 magnetization
Broyden mixing:
rms(total) = 0.16489E+00 rms(broyden)= 0.16488E+00
rms(prec ) = 0.22785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
2.1385 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3037.06249444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21535929
PAW double counting = 5325.72438398 -5264.15801067
entropy T*S EENTRO = 0.02536114
eigenvalues EBANDS = -594.09565743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.72505687 eV
energy without entropy = -88.75041800 energy(sigma->0) = -88.73351058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9028391E-01 (-0.1358550E-01)
number of electron 49.9999914 magnetization
augmentation part 2.0439121 magnetization
Broyden mixing:
rms(total) = 0.45771E-01 rms(broyden)= 0.45748E-01
rms(prec ) = 0.90600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
2.3220 1.0648 1.0648 1.3189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3053.15159987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18352512
PAW double counting = 5596.77053665 -5535.26354461
entropy T*S EENTRO = 0.02569211
eigenvalues EBANDS = -578.82538362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.63477296 eV
energy without entropy = -88.66046507 energy(sigma->0) = -88.64333700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1042493E-01 (-0.2348576E-02)
number of electron 49.9999914 magnetization
augmentation part 2.0381301 magnetization
Broyden mixing:
rms(total) = 0.28674E-01 rms(broyden)= 0.28667E-01
rms(prec ) = 0.59729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
2.3565 2.3565 0.9620 1.1242 1.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3060.05117523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46497290
PAW double counting = 5627.43921511 -5565.93830893
entropy T*S EENTRO = 0.02568897
eigenvalues EBANDS = -572.19074209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62434803 eV
energy without entropy = -88.65003699 energy(sigma->0) = -88.63291102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.2740808E-02 (-0.1219390E-02)
number of electron 49.9999914 magnetization
augmentation part 2.0423063 magnetization
Broyden mixing:
rms(total) = 0.16714E-01 rms(broyden)= 0.16703E-01
rms(prec ) = 0.35277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
2.3697 2.3697 0.9835 0.9835 1.0841 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3064.30490697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52589932
PAW double counting = 5571.72821434 -5510.19315167
entropy T*S EENTRO = 0.02579230
eigenvalues EBANDS = -568.03493741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62708883 eV
energy without entropy = -88.65288113 energy(sigma->0) = -88.63568627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1737390E-02 (-0.3154838E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0387365 magnetization
Broyden mixing:
rms(total) = 0.10430E-01 rms(broyden)= 0.10426E-01
rms(prec ) = 0.25351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
2.7646 2.3733 1.2606 1.2606 0.8715 1.0644 1.0644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3066.26623095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59166336
PAW double counting = 5582.76877197 -5521.23707800
entropy T*S EENTRO = 0.02576656
eigenvalues EBANDS = -566.13772043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62882622 eV
energy without entropy = -88.65459278 energy(sigma->0) = -88.63741508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3999776E-02 (-0.3276666E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0400225 magnetization
Broyden mixing:
rms(total) = 0.93508E-02 rms(broyden)= 0.93451E-02
rms(prec ) = 0.17160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
3.0439 2.6085 1.7328 0.8965 1.0808 1.0808 0.9811 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3068.04607560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60868272
PAW double counting = 5572.43023375 -5510.88577263
entropy T*S EENTRO = 0.02574029
eigenvalues EBANDS = -564.39163578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.63282600 eV
energy without entropy = -88.65856629 energy(sigma->0) = -88.64140610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2670157E-02 (-0.6442223E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0401400 magnetization
Broyden mixing:
rms(total) = 0.49753E-02 rms(broyden)= 0.49739E-02
rms(prec ) = 0.98996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6731
4.2145 2.5966 2.0262 1.0882 1.0882 0.9710 0.9710 1.0512 1.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3069.00603340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61193565
PAW double counting = 5565.56689122 -5504.01915840
entropy T*S EENTRO = 0.02575684
eigenvalues EBANDS = -563.44088932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.63549616 eV
energy without entropy = -88.66125299 energy(sigma->0) = -88.64408177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3017127E-02 (-0.9044490E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0393474 magnetization
Broyden mixing:
rms(total) = 0.38581E-02 rms(broyden)= 0.38544E-02
rms(prec ) = 0.64233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
5.2077 2.6409 2.2900 0.9954 0.9954 1.2395 0.9765 0.9765 1.0473 1.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3069.76033299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62321392
PAW double counting = 5569.30172017 -5507.75505046
entropy T*S EENTRO = 0.02574857
eigenvalues EBANDS = -562.69981375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.63851328 eV
energy without entropy = -88.66426186 energy(sigma->0) = -88.64709614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.1637084E-02 (-0.2282321E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0389422 magnetization
Broyden mixing:
rms(total) = 0.22768E-02 rms(broyden)= 0.22760E-02
rms(prec ) = 0.38100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7627
5.7295 2.6020 2.4518 1.4985 1.0284 1.0284 0.8786 1.0338 1.0338 1.0525
1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3069.95232862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62376606
PAW double counting = 5571.98532185 -5510.43943562
entropy T*S EENTRO = 0.02573617
eigenvalues EBANDS = -562.50921146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64015037 eV
energy without entropy = -88.66588654 energy(sigma->0) = -88.64872909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1252953E-02 (-0.2534861E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0395875 magnetization
Broyden mixing:
rms(total) = 0.20515E-02 rms(broyden)= 0.20497E-02
rms(prec ) = 0.29734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
6.6963 3.0496 2.5670 1.9600 0.9877 0.9877 1.0952 1.0952 1.0798 0.9435
0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3069.88362982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61578671
PAW double counting = 5571.14094394 -5509.59432528
entropy T*S EENTRO = 0.02574285
eigenvalues EBANDS = -562.57192298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64140332 eV
energy without entropy = -88.66714618 energy(sigma->0) = -88.64998427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4659070E-03 (-0.4284363E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0395633 magnetization
Broyden mixing:
rms(total) = 0.12820E-02 rms(broyden)= 0.12818E-02
rms(prec ) = 0.17855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8639
7.0927 3.2356 2.3845 2.3126 1.0263 1.0263 1.0040 1.0040 1.0977 1.0977
1.1336 0.9076 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3069.88598267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61402488
PAW double counting = 5571.01670560 -5509.47050753
entropy T*S EENTRO = 0.02574749
eigenvalues EBANDS = -562.56785826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64186923 eV
energy without entropy = -88.66761672 energy(sigma->0) = -88.65045173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.2334013E-03 (-0.6741574E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0395175 magnetization
Broyden mixing:
rms(total) = 0.80891E-03 rms(broyden)= 0.80751E-03
rms(prec ) = 0.11362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8941
7.3138 3.8547 2.4113 2.4113 1.5764 1.0201 1.0201 1.0928 1.0928 0.9524
0.9524 0.8806 0.9695 0.9695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3069.85577288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61219139
PAW double counting = 5570.51817238 -5508.97165965
entropy T*S EENTRO = 0.02574480
eigenvalues EBANDS = -562.59677993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64210263 eV
energy without entropy = -88.66784743 energy(sigma->0) = -88.65068423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1165699E-03 (-0.1055615E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0394464 magnetization
Broyden mixing:
rms(total) = 0.39007E-03 rms(broyden)= 0.38995E-03
rms(prec ) = 0.54114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
7.5931 4.1687 2.5812 2.5812 1.8185 1.0067 1.0067 1.1211 1.1211 0.9952
0.9952 1.0491 0.8993 0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3069.86574305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61310162
PAW double counting = 5570.94776176 -5509.40133064
entropy T*S EENTRO = 0.02574272
eigenvalues EBANDS = -562.58775286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64221920 eV
energy without entropy = -88.66796192 energy(sigma->0) = -88.65080011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5378199E-04 (-0.8734317E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0394060 magnetization
Broyden mixing:
rms(total) = 0.16428E-03 rms(broyden)= 0.16404E-03
rms(prec ) = 0.23278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9498
7.7075 4.6850 2.7013 2.4955 2.0230 1.5439 1.0197 1.0197 1.1542 1.1542
0.9505 0.9505 1.0069 1.0069 0.8990 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3069.86484067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61337390
PAW double counting = 5570.90446373 -5509.35812820
entropy T*S EENTRO = 0.02574445
eigenvalues EBANDS = -562.58888744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64227298 eV
energy without entropy = -88.66801744 energy(sigma->0) = -88.65085447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1847300E-04 (-0.4006344E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0394218 magnetization
Broyden mixing:
rms(total) = 0.18698E-03 rms(broyden)= 0.18682E-03
rms(prec ) = 0.24547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9250
7.8094 4.8216 2.7160 2.7160 2.1057 1.6282 1.0093 1.0093 1.0875 1.0875
1.0101 1.0101 1.0381 1.0381 0.9290 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3069.86295917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61333565
PAW double counting = 5570.83233597 -5509.28603236
entropy T*S EENTRO = 0.02574532
eigenvalues EBANDS = -562.59071813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64229146 eV
energy without entropy = -88.66803678 energy(sigma->0) = -88.65087323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5309097E-05 (-0.1147088E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0394218 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.99085006
-Hartree energ DENC = -3069.86238573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61327407
PAW double counting = 5570.72256643 -5509.17623287
entropy T*S EENTRO = 0.02574372
eigenvalues EBANDS = -562.59126365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64229676 eV
energy without entropy = -88.66804049 energy(sigma->0) = -88.65087801
--------------------------------------------------------------------------------------------------------
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 -79.4140 2 -79.5743 3 -79.8063 4 -79.8276 5 -92.8961
6 -93.0463 7 -93.2377 8 -93.5727 9 -39.4487 10 -39.4237
11 -39.5060 12 -39.4552 13 -40.0596 14 -39.9314 15 -39.6063
16 -39.5135 17 -39.7838 18 -42.5272
E-fermi : -5.5409 XC(G=0): -2.5954 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3209 2.00000
2 -23.7229 2.00000
3 -23.6297 2.00000
4 -23.1310 2.00000
5 -14.5831 2.00000
6 -13.3364 2.00000
7 -13.2114 2.00000
8 -11.4918 2.00000
9 -10.5168 2.00000
10 -10.0280 2.00000
11 -9.4330 2.00000
12 -9.2903 2.00000
13 -9.0132 2.00000
14 -8.8212 2.00000
15 -8.4244 2.00000
16 -8.1339 2.00000
17 -7.8947 2.00000
18 -7.2937 2.00000
19 -7.2594 2.00000
20 -6.9666 2.00000
21 -6.8922 2.00000
22 -6.2653 2.00000
23 -6.1507 2.00014
24 -5.7847 2.07091
25 -5.6843 1.93126
26 -0.7464 -0.00000
27 0.0276 0.00000
28 0.4419 0.00000
29 0.6862 0.00000
30 0.7117 0.00000
31 0.9916 0.00000
32 1.3595 0.00000
33 1.5530 0.00000
34 1.6349 0.00000
35 1.6846 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.7235 2.00000
3 -23.6301 2.00000
4 -23.1315 2.00000
5 -14.5833 2.00000
6 -13.3367 2.00000
7 -13.2116 2.00000
8 -11.4925 2.00000
9 -10.5154 2.00000
10 -10.0295 2.00000
11 -9.4329 2.00000
12 -9.2916 2.00000
13 -9.0136 2.00000
14 -8.8208 2.00000
15 -8.4246 2.00000
16 -8.1346 2.00000
17 -7.8962 2.00000
18 -7.2944 2.00000
19 -7.2604 2.00000
20 -6.9686 2.00000
21 -6.8933 2.00000
22 -6.2645 2.00000
23 -6.1503 2.00014
24 -5.7879 2.07088
25 -5.6864 1.93838
26 -0.7305 -0.00000
27 0.1698 0.00000
28 0.4641 0.00000
29 0.6090 0.00000
30 0.6885 0.00000
31 0.9776 0.00000
32 1.0789 0.00000
33 1.4447 0.00000
34 1.6244 0.00000
35 1.7199 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.7234 2.00000
3 -23.6302 2.00000
4 -23.1316 2.00000
5 -14.5824 2.00000
6 -13.3379 2.00000
7 -13.2129 2.00000
8 -11.4902 2.00000
9 -10.5124 2.00000
10 -10.0286 2.00000
11 -9.4367 2.00000
12 -9.2987 2.00000
13 -9.0139 2.00000
14 -8.8211 2.00000
15 -8.4245 2.00000
16 -8.1359 2.00000
17 -7.8945 2.00000
18 -7.2955 2.00000
19 -7.2502 2.00000
20 -6.9628 2.00000
21 -6.8891 2.00000
22 -6.2653 2.00000
23 -6.1489 2.00015
24 -5.8045 2.06856
25 -5.6820 1.92350
26 -0.7201 -0.00000
27 0.0468 0.00000
28 0.3691 0.00000
29 0.6837 0.00000
30 0.9792 0.00000
31 0.9967 0.00000
32 1.2029 0.00000
33 1.3572 0.00000
34 1.4881 0.00000
35 1.6261 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.7234 2.00000
3 -23.6301 2.00000
4 -23.1316 2.00000
5 -14.5833 2.00000
6 -13.3366 2.00000
7 -13.2116 2.00000
8 -11.4924 2.00000
9 -10.5164 2.00000
10 -10.0285 2.00000
11 -9.4336 2.00000
12 -9.2907 2.00000
13 -9.0149 2.00000
14 -8.8214 2.00000
15 -8.4238 2.00000
16 -8.1353 2.00000
17 -7.8956 2.00000
18 -7.2940 2.00000
19 -7.2606 2.00000
20 -6.9674 2.00000
21 -6.8919 2.00000
22 -6.2677 2.00000
23 -6.1515 2.00014
24 -5.7845 2.07090
25 -5.6847 1.93262
26 -0.7432 -0.00000
27 0.1132 0.00000
28 0.4440 0.00000
29 0.5912 0.00000
30 0.8497 0.00000
31 0.9806 0.00000
32 1.1671 0.00000
33 1.3873 0.00000
34 1.6422 0.00000
35 1.7145 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.7234 2.00000
3 -23.6301 2.00000
4 -23.1315 2.00000
5 -14.5824 2.00000
6 -13.3379 2.00000
7 -13.2130 2.00000
8 -11.4903 2.00000
9 -10.5109 2.00000
10 -10.0296 2.00000
11 -9.4362 2.00000
12 -9.2996 2.00000
13 -9.0137 2.00000
14 -8.8201 2.00000
15 -8.4242 2.00000
16 -8.1360 2.00000
17 -7.8954 2.00000
18 -7.2952 2.00000
19 -7.2503 2.00000
20 -6.9640 2.00000
21 -6.8895 2.00000
22 -6.2637 2.00000
23 -6.1477 2.00015
24 -5.8067 2.06802
25 -5.6836 1.92907
26 -0.7078 -0.00000
27 0.1677 0.00000
28 0.4622 0.00000
29 0.6245 0.00000
30 0.8159 0.00000
31 1.0432 0.00000
32 1.1450 0.00000
33 1.3092 0.00000
34 1.4424 0.00000
35 1.5156 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3212 2.00000
2 -23.7235 2.00000
3 -23.6302 2.00000
4 -23.1315 2.00000
5 -14.5824 2.00000
6 -13.3378 2.00000
7 -13.2128 2.00000
8 -11.4902 2.00000
9 -10.5119 2.00000
10 -10.0286 2.00000
11 -9.4369 2.00000
12 -9.2988 2.00000
13 -9.0151 2.00000
14 -8.8208 2.00000
15 -8.4234 2.00000
16 -8.1370 2.00000
17 -7.8944 2.00000
18 -7.2948 2.00000
19 -7.2506 2.00000
20 -6.9631 2.00000
21 -6.8878 2.00000
22 -6.2669 2.00000
23 -6.1490 2.00015
24 -5.8035 2.06880
25 -5.6818 1.92282
26 -0.7243 -0.00000
27 0.0911 0.00000
28 0.4923 0.00000
29 0.6861 0.00000
30 0.9133 0.00000
31 0.9804 0.00000
32 1.1604 0.00000
33 1.3440 0.00000
34 1.3849 0.00000
35 1.6425 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.7234 2.00000
3 -23.6301 2.00000
4 -23.1315 2.00000
5 -14.5833 2.00000
6 -13.3367 2.00000
7 -13.2116 2.00000
8 -11.4926 2.00000
9 -10.5149 2.00000
10 -10.0295 2.00000
11 -9.4331 2.00000
12 -9.2916 2.00000
13 -9.0149 2.00000
14 -8.8202 2.00000
15 -8.4235 2.00000
16 -8.1354 2.00000
17 -7.8965 2.00000
18 -7.2937 2.00000
19 -7.2607 2.00000
20 -6.9685 2.00000
21 -6.8920 2.00000
22 -6.2663 2.00000
23 -6.1502 2.00014
24 -5.7870 2.07091
25 -5.6860 1.93691
26 -0.7337 -0.00000
27 0.2228 0.00000
28 0.4764 0.00000
29 0.6502 0.00000
30 0.7740 0.00000
31 0.9608 0.00000
32 1.1960 0.00000
33 1.3366 0.00000
34 1.4518 0.00000
35 1.6348 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3209 2.00000
2 -23.7230 2.00000
3 -23.6298 2.00000
4 -23.1312 2.00000
5 -14.5823 2.00000
6 -13.3377 2.00000
7 -13.2126 2.00000
8 -11.4900 2.00000
9 -10.5101 2.00000
10 -10.0293 2.00000
11 -9.4361 2.00000
12 -9.2993 2.00000
13 -9.0149 2.00000
14 -8.8194 2.00000
15 -8.4228 2.00000
16 -8.1366 2.00000
17 -7.8949 2.00000
18 -7.2942 2.00000
19 -7.2500 2.00000
20 -6.9633 2.00000
21 -6.8878 2.00000
22 -6.2648 2.00000
23 -6.1472 2.00016
24 -5.8051 2.06842
25 -5.6830 1.92683
26 -0.7156 -0.00000
27 0.1953 0.00000
28 0.5472 0.00000
29 0.6282 0.00000
30 0.8962 0.00000
31 1.0836 0.00000
32 1.1947 0.00000
33 1.2696 0.00000
34 1.3532 0.00000
35 1.5810 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
13.633 -16.702 -0.051 -0.022 0.006 0.064 0.027 -0.008
-16.702 20.490 0.065 0.027 -0.008 -0.082 -0.035 0.010
-0.051 0.065 -10.201 0.014 -0.038 12.592 -0.019 0.051
-0.022 0.027 0.014 -10.196 0.061 -0.019 12.586 -0.081
0.006 -0.008 -0.038 0.061 -10.281 0.051 -0.081 12.699
0.064 -0.082 12.592 -0.019 0.051 -15.461 0.025 -0.069
0.027 -0.035 -0.019 12.586 -0.081 0.025 -15.454 0.109
-0.008 0.010 0.051 -0.081 12.699 -0.069 0.109 -15.606
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.180 0.073 -0.020 0.073 0.030 -0.008
0.573 0.142 0.167 0.069 -0.020 0.034 0.014 -0.004
0.180 0.167 2.283 -0.019 0.074 0.292 -0.017 0.052
0.073 0.069 -0.019 2.297 -0.120 -0.017 0.290 -0.083
-0.020 -0.020 0.074 -0.120 2.448 0.052 -0.083 0.402
0.073 0.034 0.292 -0.017 0.052 0.042 -0.005 0.015
0.030 0.014 -0.017 0.290 -0.083 -0.005 0.043 -0.023
-0.008 -0.004 0.052 -0.083 0.402 0.015 -0.023 0.074
------------------------ 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 -27.33276 1305.83391 -177.51243 -91.98952 -76.42236 -711.33409
Hartree 733.46317 1703.76296 632.63995 -56.66127 -45.72044 -488.60439
E(xc) -204.15088 -203.20207 -204.24576 -0.12140 -0.41191 -0.72359
Local -1289.33152 -3559.78366 -1046.49278 144.42333 116.07188 1182.76283
n-local 13.95323 14.86070 16.68342 -0.96892 2.02833 1.68920
augment 7.83037 6.41530 7.72247 0.48365 0.13399 0.50046
Kinetic 755.01039 720.33470 761.36340 7.96964 5.06595 16.33489
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0249327 -4.2451113 -2.3086818 3.1355266 0.7454439 0.6253160
in kB -4.8464787 -6.8014210 -3.6989176 5.0236696 1.1943334 1.0018671
external PRESSURE = -5.1156058 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
-----------------------------------------------------------------------------------------------
-.426E+02 0.203E+03 0.685E+02 0.451E+02 -.224E+03 -.774E+02 -.265E+01 0.209E+02 0.884E+01 0.890E-04 -.997E-03 -.151E-03
-.829E+02 -.357E+02 0.148E+03 0.788E+02 0.349E+02 -.160E+03 0.404E+01 0.567E+00 0.111E+02 0.308E-04 0.528E-03 -.394E-04
0.528E+02 0.592E+02 -.164E+03 -.421E+02 -.600E+02 0.175E+03 -.108E+02 0.143E+01 -.932E+01 -.328E-03 0.285E-04 -.113E-03
0.680E+02 -.139E+03 -.280E+02 -.582E+02 0.139E+03 0.239E+02 -.998E+01 -.227E+00 0.380E+01 0.314E-03 0.764E-03 -.298E-03
0.119E+03 0.150E+03 -.185E+02 -.122E+03 -.152E+03 0.180E+02 0.251E+01 0.592E+00 -.234E+00 0.835E-04 -.757E-03 -.452E-03
-.173E+03 0.553E+02 0.498E+02 0.177E+03 -.587E+02 -.479E+02 -.344E+01 0.358E+01 -.196E+01 0.102E-03 -.806E-03 0.128E-03
0.113E+03 -.697E+02 -.148E+03 -.115E+03 0.698E+02 0.151E+03 0.233E+01 -.247E+00 -.398E+01 -.419E-04 0.916E-03 -.200E-03
-.397E+02 -.144E+03 0.645E+02 0.513E+02 0.148E+03 -.669E+02 -.115E+02 -.365E+01 0.249E+01 -.337E-03 0.759E-03 0.212E-03
0.106E+02 0.416E+02 -.297E+02 -.106E+02 -.440E+02 0.317E+02 0.301E-01 0.257E+01 -.186E+01 -.277E-04 -.893E-04 -.427E-04
0.464E+02 0.170E+02 0.265E+02 -.490E+02 -.171E+02 -.286E+02 0.249E+01 0.914E-01 0.199E+01 -.312E-04 -.686E-04 -.617E-05
-.327E+02 0.245E+02 0.362E+02 0.339E+02 -.256E+02 -.385E+02 -.142E+01 0.165E+01 0.220E+01 0.540E-04 -.971E-04 -.217E-04
-.464E+02 0.620E+01 -.275E+02 0.485E+02 -.586E+01 0.299E+02 -.209E+01 -.522E-01 -.234E+01 0.799E-04 -.507E-04 0.271E-04
0.514E+02 -.784E+01 -.158E+02 -.553E+02 0.802E+01 0.158E+02 0.333E+01 -.121E-01 -.179E+00 -.264E-04 0.230E-04 0.238E-04
-.615E+01 -.179E+02 -.508E+02 0.776E+01 0.190E+02 0.542E+02 -.135E+01 -.916E+00 -.297E+01 -.123E-04 0.667E-04 0.129E-04
0.117E+02 -.423E+02 0.248E+02 -.114E+02 0.437E+02 -.263E+02 0.421E+00 -.190E+01 0.875E+00 0.366E-04 -.306E-05 0.765E-04
-.141E+02 -.249E+02 0.425E+02 0.148E+02 0.257E+02 -.449E+02 -.710E+00 -.848E+00 0.276E+01 0.490E-05 0.859E-04 0.176E-04
-.394E+02 -.288E+02 -.232E+02 0.414E+02 0.300E+02 0.255E+02 -.193E+01 -.848E+00 -.243E+01 -.834E-04 0.682E-04 -.142E-04
0.338E+02 -.673E+02 0.344E+02 -.352E+02 0.695E+02 -.352E+02 0.117E+01 -.250E+01 0.159E+01 0.103E-03 -.231E-03 0.254E-03
-----------------------------------------------------------------------------------------------
0.295E+02 -.202E+02 -.104E+02 -.142E-13 0.284E-13 -.995E-13 -.296E+02 0.202E+02 0.104E+02 0.951E-05 0.140E-03 -.587E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69804 2.26674 4.83551 -0.147002 -0.064130 0.019456
5.33188 4.76685 4.03457 -0.119124 -0.217961 0.050782
3.33776 3.72181 6.57230 -0.099403 0.683081 0.995004
3.45940 6.16126 5.68980 -0.202593 -0.133821 -0.236180
3.32635 2.35610 5.73800 0.062561 -1.199196 -0.745016
5.92855 3.25364 4.39436 -0.061716 0.146981 0.007269
2.82556 5.23159 6.92475 0.570036 -0.131150 -0.784717
5.03191 6.40458 4.24302 0.060013 0.091518 0.007710
3.30818 1.16226 6.62631 0.013631 0.094389 0.098902
2.16182 2.32489 4.82210 -0.153614 0.035561 -0.077437
6.61142 2.50283 3.28549 -0.226076 0.534210 -0.139010
6.91468 3.31405 5.50927 -0.027728 0.292131 0.090263
1.36695 5.25488 6.98763 -0.537308 0.169201 -0.134462
3.40125 5.62942 8.20016 0.255015 0.192149 0.486143
3.76691 7.67228 4.25847 0.738919 -0.497847 -0.576244
5.39738 6.84680 2.84190 -0.055308 -0.017396 0.290507
5.92956 6.82806 5.34132 0.078957 0.359459 -0.151325
3.30326 7.02714 5.00562 -0.149259 -0.337179 0.798355
-----------------------------------------------------------------------------------
total drift: -0.016294 0.002939 -0.016653
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.6422967646 eV
energy without entropy= -88.6680404881 energy(sigma->0) = -88.65087801
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.973 0.006 4.217
2 1.233 2.954 0.004 4.191
3 1.233 3.005 0.005 4.242
4 1.249 2.925 0.005 4.179
5 0.674 0.981 0.328 1.982
6 0.667 0.943 0.298 1.908
7 0.678 0.969 0.300 1.947
8 0.668 0.852 0.212 1.733
9 0.153 0.001 0.000 0.153
10 0.154 0.001 0.000 0.155
11 0.150 0.001 0.000 0.151
12 0.152 0.001 0.000 0.153
13 0.155 0.001 0.000 0.156
14 0.156 0.001 0.000 0.157
15 0.145 0.001 0.000 0.145
16 0.148 0.001 0.000 0.148
17 0.151 0.001 0.000 0.152
18 0.119 0.005 0.000 0.124
--------------------------------------------------
tot 9.12 15.61 1.16 25.89
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.456
User time (sec): 160.632
System time (sec): 0.824
Elapsed time (sec): 161.669
Maximum memory used (kb): 893504.
Average memory used (kb): N/A
Minor page faults: 147617
Major page faults: 0
Voluntary context switches: 2907