iterations/neb0_image08_iter42_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 22:25:45
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 0.471 0.217 0.488- 5 1.64 6 1.64
2 0.554 0.457 0.401- 6 1.64 8 1.64
3 0.332 0.356 0.672- 7 1.63 5 1.65
4 0.365 0.589 0.542- 7 1.65 8 1.66
5 0.334 0.221 0.578- 9 1.47 10 1.48 1 1.64 3 1.65
6 0.601 0.306 0.444- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.297 0.516 0.674- 13 1.49 14 1.49 3 1.63 4 1.65
8 0.504 0.605 0.452- 16 1.48 17 1.51 2 1.64 4 1.66
9 0.335 0.106 0.670- 5 1.47
10 0.217 0.223 0.487- 5 1.48
11 0.662 0.240 0.326- 6 1.48
12 0.698 0.320 0.555- 6 1.48
13 0.149 0.535 0.671- 7 1.49
14 0.350 0.572 0.801- 7 1.49
15 0.333 0.835 0.415- 18 0.75
16 0.483 0.680 0.326- 8 1.48
17 0.606 0.673 0.540- 8 1.51
18 0.320 0.822 0.488- 15 0.75
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)
0.470769270 0.216820960 0.487916820
0.553911430 0.456857420 0.400607470
0.332348610 0.356165450 0.672374950
0.364949010 0.588665050 0.542062580
0.334066000 0.221279130 0.578048970
0.601014850 0.305775620 0.443524190
0.297133160 0.515756070 0.673637300
0.503739930 0.604699240 0.452425950
0.334580840 0.106258770 0.669916960
0.216781860 0.222606780 0.487232870
0.661789110 0.240094780 0.326203820
0.697787290 0.319713400 0.555168900
0.149265380 0.535327190 0.670805020
0.349856730 0.572291000 0.801319490
0.332619820 0.834823350 0.415419220
0.483208870 0.680236270 0.326421430
0.606011830 0.673174590 0.540069000
0.320252150 0.821972920 0.487903050
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)
0.47076927 0.21682096 0.48791682
0.55391143 0.45685742 0.40060747
0.33234861 0.35616545 0.67237495
0.36494901 0.58866505 0.54206258
0.33406600 0.22127913 0.57804897
0.60101485 0.30577562 0.44352419
0.29713316 0.51575607 0.67363730
0.50373993 0.60469924 0.45242595
0.33458084 0.10625877 0.66991696
0.21678186 0.22260678 0.48723287
0.66178911 0.24009478 0.32620382
0.69778729 0.31971340 0.55516890
0.14926538 0.53532719 0.67080502
0.34985673 0.57229100 0.80131949
0.33261982 0.83482335 0.41541922
0.48320887 0.68023627 0.32642143
0.60601183 0.67317459 0.54006900
0.32025215 0.82197292 0.48790305
position of ions in cartesian coordinates (Angst):
4.70769270 2.16820960 4.87916820
5.53911430 4.56857420 4.00607470
3.32348610 3.56165450 6.72374950
3.64949010 5.88665050 5.42062580
3.34066000 2.21279130 5.78048970
6.01014850 3.05775620 4.43524190
2.97133160 5.15756070 6.73637300
5.03739930 6.04699240 4.52425950
3.34580840 1.06258770 6.69916960
2.16781860 2.22606780 4.87232870
6.61789110 2.40094780 3.26203820
6.97787290 3.19713400 5.55168900
1.49265380 5.35327190 6.70805020
3.49856730 5.72291000 8.01319490
3.32619820 8.34823350 4.15419220
4.83208870 6.80236270 3.26421430
6.06011830 6.73174590 5.40069000
3.20252150 8.21972920 4.87903050
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3761338E+03 (-0.1428221E+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 = 1103.85607759
-Hartree energ DENC = -2894.45455273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22698457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00839557
eigenvalues EBANDS = -266.22787430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.13384868 eV
energy without entropy = 376.12545311 energy(sigma->0) = 376.13105016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3723647E+03 (-0.3585857E+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 = 1103.85607759
-Hartree energ DENC = -2894.45455273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22698457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00574177
eigenvalues EBANDS = -638.58995520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.76911399 eV
energy without entropy = 3.76337222 energy(sigma->0) = 3.76720006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1004626E+03 (-0.1001286E+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 = 1103.85607759
-Hartree energ DENC = -2894.45455273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22698457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438609
eigenvalues EBANDS = -739.06119584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69348234 eV
energy without entropy = -96.70786842 energy(sigma->0) = -96.69827770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4392800E+01 (-0.4382619E+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 = 1103.85607759
-Hartree energ DENC = -2894.45455273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22698457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01753256
eigenvalues EBANDS = -743.45714281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08628283 eV
energy without entropy = -101.10381539 energy(sigma->0) = -101.09212702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8545674E-01 (-0.8541962E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6982221 magnetization
Broyden mixing:
rms(total) = 0.22722E+01 rms(broyden)= 0.22713E+01
rms(prec ) = 0.27746E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -2894.45455273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22698457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723913
eigenvalues EBANDS = -743.54230612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17173957 eV
energy without entropy = -101.18897870 energy(sigma->0) = -101.17748595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8641827E+01 (-0.3073926E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1308466 magnetization
Broyden mixing:
rms(total) = 0.11920E+01 rms(broyden)= 0.11916E+01
rms(prec ) = 0.13246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
1.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -2996.30842224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02979677
PAW double counting = 3159.58202340 -3097.97091762
entropy T*S EENTRO = 0.01880411
eigenvalues EBANDS = -638.37242561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52991240 eV
energy without entropy = -92.54871651 energy(sigma->0) = -92.53618043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8723714E+00 (-0.1701409E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0436799 magnetization
Broyden mixing:
rms(total) = 0.48070E+00 rms(broyden)= 0.48063E+00
rms(prec ) = 0.58527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1115 1.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3023.00404631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20723268
PAW double counting = 4885.91554814 -4824.43263262
entropy T*S EENTRO = 0.01699626
eigenvalues EBANDS = -612.85186788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65754095 eV
energy without entropy = -91.67453721 energy(sigma->0) = -91.66320637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3789218E+00 (-0.5553769E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0632098 magnetization
Broyden mixing:
rms(total) = 0.16405E+00 rms(broyden)= 0.16404E+00
rms(prec ) = 0.22386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.1913 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3038.77938386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50274162
PAW double counting = 5654.27398602 -5592.80117971
entropy T*S EENTRO = 0.01555602
eigenvalues EBANDS = -597.98156801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27861914 eV
energy without entropy = -91.29417516 energy(sigma->0) = -91.28380448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8432505E-01 (-0.1308030E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0651402 magnetization
Broyden mixing:
rms(total) = 0.43002E-01 rms(broyden)= 0.42979E-01
rms(prec ) = 0.86844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
2.4389 1.0943 1.0943 1.6890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3054.70670527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50305992
PAW double counting = 5958.67296704 -5897.25404035
entropy T*S EENTRO = 0.01544835
eigenvalues EBANDS = -582.91625258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19429409 eV
energy without entropy = -91.20974244 energy(sigma->0) = -91.19944354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9460815E-02 (-0.4375501E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0549918 magnetization
Broyden mixing:
rms(total) = 0.29944E-01 rms(broyden)= 0.29932E-01
rms(prec ) = 0.53651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6733
2.5248 2.5248 0.9653 1.1758 1.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3064.63580074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89016220
PAW double counting = 5971.90205006 -5910.49704009
entropy T*S EENTRO = 0.01580281
eigenvalues EBANDS = -573.35123630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18483327 eV
energy without entropy = -91.20063608 energy(sigma->0) = -91.19010087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5064946E-02 (-0.1478277E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0631552 magnetization
Broyden mixing:
rms(total) = 0.17474E-01 rms(broyden)= 0.17464E-01
rms(prec ) = 0.31872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6107
2.6864 2.1133 1.5798 0.9600 1.1623 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3066.16119450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79501440
PAW double counting = 5881.85289089 -5820.39728271
entropy T*S EENTRO = 0.01579873
eigenvalues EBANDS = -571.78635382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18989822 eV
energy without entropy = -91.20569695 energy(sigma->0) = -91.19516446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2120763E-02 (-0.2451752E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0617669 magnetization
Broyden mixing:
rms(total) = 0.10163E-01 rms(broyden)= 0.10162E-01
rms(prec ) = 0.20038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7847
3.6142 2.5262 2.0412 1.1540 1.1540 0.9525 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3068.81001828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89823325
PAW double counting = 5908.10746225 -5846.65604490
entropy T*S EENTRO = 0.01572123
eigenvalues EBANDS = -569.23860132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19201898 eV
energy without entropy = -91.20774021 energy(sigma->0) = -91.19725939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4283600E-02 (-0.2604540E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0590705 magnetization
Broyden mixing:
rms(total) = 0.58838E-02 rms(broyden)= 0.58787E-02
rms(prec ) = 0.10264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
3.7653 2.4564 2.1540 0.9388 1.1106 1.1106 1.0481 1.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3070.95585475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92921204
PAW double counting = 5909.40965121 -5847.95578781
entropy T*S EENTRO = 0.01566702
eigenvalues EBANDS = -567.13041909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19630258 eV
energy without entropy = -91.21196960 energy(sigma->0) = -91.20152492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1969464E-02 (-0.5355006E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0605228 magnetization
Broyden mixing:
rms(total) = 0.36188E-02 rms(broyden)= 0.36173E-02
rms(prec ) = 0.69247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9111
5.3310 2.6221 2.4010 0.9369 1.2776 1.2010 1.2010 1.1146 1.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3071.07740339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91998125
PAW double counting = 5906.76620731 -5845.31009974
entropy T*S EENTRO = 0.01573422
eigenvalues EBANDS = -567.00392048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19827204 eV
energy without entropy = -91.21400627 energy(sigma->0) = -91.20351679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3044377E-02 (-0.6240873E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0594886 magnetization
Broyden mixing:
rms(total) = 0.33818E-02 rms(broyden)= 0.33798E-02
rms(prec ) = 0.48627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
5.8224 2.7080 2.3498 1.7239 0.9434 0.9434 1.0925 1.0925 1.0054 1.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3071.62105593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92958593
PAW double counting = 5913.91672158 -5852.46569904
entropy T*S EENTRO = 0.01576784
eigenvalues EBANDS = -566.46786558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20131642 eV
energy without entropy = -91.21708426 energy(sigma->0) = -91.20657237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6181339E-03 (-0.7454413E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0596579 magnetization
Broyden mixing:
rms(total) = 0.16542E-02 rms(broyden)= 0.16539E-02
rms(prec ) = 0.28067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
6.4476 2.8889 2.4724 1.8928 1.1122 1.1122 1.1107 1.1107 0.9181 1.0179
1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3071.59455991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92438833
PAW double counting = 5911.17610649 -5849.72380977
entropy T*S EENTRO = 0.01572996
eigenvalues EBANDS = -566.49101843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20193455 eV
energy without entropy = -91.21766452 energy(sigma->0) = -91.20717788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.9403988E-03 (-0.1873829E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0599801 magnetization
Broyden mixing:
rms(total) = 0.15219E-02 rms(broyden)= 0.15202E-02
rms(prec ) = 0.21118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9748
7.0381 3.3863 2.5473 2.1598 1.4364 1.0386 1.0386 1.1147 1.1147 0.9187
0.9524 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3071.51938723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91879012
PAW double counting = 5909.78182637 -5848.32852989
entropy T*S EENTRO = 0.01568876
eigenvalues EBANDS = -566.56249187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20287495 eV
energy without entropy = -91.21856371 energy(sigma->0) = -91.20810454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2843654E-03 (-0.2391590E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0600203 magnetization
Broyden mixing:
rms(total) = 0.12201E-02 rms(broyden)= 0.12200E-02
rms(prec ) = 0.15539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
7.3007 3.7317 2.4799 2.4799 1.7338 1.0991 1.0991 1.0864 1.0864 1.0760
1.0760 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3071.48060463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91616233
PAW double counting = 5908.64652189 -5847.19290721
entropy T*S EENTRO = 0.01570100
eigenvalues EBANDS = -566.59926149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20315932 eV
energy without entropy = -91.21886032 energy(sigma->0) = -91.20839299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1344904E-03 (-0.3870336E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0598911 magnetization
Broyden mixing:
rms(total) = 0.48175E-03 rms(broyden)= 0.48026E-03
rms(prec ) = 0.63454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
7.4591 4.2290 2.5042 2.5042 1.8434 1.1198 1.1198 1.1311 1.1311 1.1285
1.0453 1.0453 0.9771 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3071.47340570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91637131
PAW double counting = 5909.14659999 -5847.69305312
entropy T*S EENTRO = 0.01571771
eigenvalues EBANDS = -566.60675278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20329381 eV
energy without entropy = -91.21901152 energy(sigma->0) = -91.20853305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3918693E-04 (-0.4408381E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0598250 magnetization
Broyden mixing:
rms(total) = 0.17924E-03 rms(broyden)= 0.17909E-03
rms(prec ) = 0.25597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
7.7138 4.5608 2.7521 2.4291 1.9414 1.1007 1.1007 1.3347 1.1096 1.1096
1.1271 1.1271 0.9073 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3071.48351426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91725566
PAW double counting = 5909.64287663 -5848.18952989
entropy T*S EENTRO = 0.01571186
eigenvalues EBANDS = -566.59736180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20333300 eV
energy without entropy = -91.21904486 energy(sigma->0) = -91.20857028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.2217527E-04 (-0.2519522E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0597924 magnetization
Broyden mixing:
rms(total) = 0.16010E-03 rms(broyden)= 0.16006E-03
rms(prec ) = 0.20613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0522
7.8917 4.9522 2.8919 2.6630 2.0869 1.8281 1.1073 1.1073 1.1528 1.1528
1.0957 1.0957 0.9201 0.9201 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3071.49200567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91776482
PAW double counting = 5909.64527359 -5848.19208703
entropy T*S EENTRO = 0.01571368
eigenvalues EBANDS = -566.58924335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20335517 eV
energy without entropy = -91.21906885 energy(sigma->0) = -91.20859307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.1044730E-04 (-0.1279465E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0597960 magnetization
Broyden mixing:
rms(total) = 0.11103E-03 rms(broyden)= 0.11101E-03
rms(prec ) = 0.13609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0320
7.9508 5.0206 3.0432 2.4538 2.4538 1.7657 1.1071 1.1071 1.2614 1.2614
1.0842 1.0842 1.0818 1.0818 0.8987 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3071.48846350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91758026
PAW double counting = 5909.42137585 -5847.96819999
entropy T*S EENTRO = 0.01571248
eigenvalues EBANDS = -566.59259952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20336562 eV
energy without entropy = -91.21907810 energy(sigma->0) = -91.20860311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1350886E-05 (-0.3393968E-07)
number of electron 49.9999979 magnetization
augmentation part 2.0597960 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.85607759
-Hartree energ DENC = -3071.48679037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91747826
PAW double counting = 5909.32565142 -5847.87243841
entropy T*S EENTRO = 0.01571162
eigenvalues EBANDS = -566.59420826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20336697 eV
energy without entropy = -91.21907859 energy(sigma->0) = -91.20860418
--------------------------------------------------------------------------------------------------------
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 -79.7112 2 -79.6779 3 -79.7360 4 -79.7057 5 -93.1258
6 -93.0857 7 -93.1459 8 -93.2124 9 -39.7396 10 -39.7423
11 -39.7147 12 -39.6610 13 -39.6443 14 -39.6242 15 -40.3987
16 -39.7262 17 -39.6277 18 -40.4225
E-fermi : -5.7510 XC(G=0): -2.5854 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3450 2.00000
2 -23.8107 2.00000
3 -23.7849 2.00000
4 -23.2327 2.00000
5 -14.2647 2.00000
6 -13.0457 2.00000
7 -13.0096 2.00000
8 -11.0215 2.00000
9 -10.3623 2.00000
10 -9.7630 2.00000
11 -9.5635 2.00000
12 -9.2762 2.00000
13 -9.1769 2.00000
14 -8.9145 2.00000
15 -8.6896 2.00000
16 -8.4604 2.00000
17 -8.1088 2.00000
18 -7.7002 2.00000
19 -7.5862 2.00000
20 -7.1359 2.00000
21 -6.9210 2.00000
22 -6.7733 2.00000
23 -6.2450 2.00265
24 -6.1782 2.01006
25 -5.9122 1.98310
26 0.1886 0.00000
27 0.3910 0.00000
28 0.4687 0.00000
29 0.6126 0.00000
30 0.7584 0.00000
31 1.2977 0.00000
32 1.4099 0.00000
33 1.4781 0.00000
34 1.5293 0.00000
35 1.7576 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3454 2.00000
2 -23.8112 2.00000
3 -23.7855 2.00000
4 -23.2332 2.00000
5 -14.2649 2.00000
6 -13.0459 2.00000
7 -13.0101 2.00000
8 -11.0221 2.00000
9 -10.3609 2.00000
10 -9.7645 2.00000
11 -9.5639 2.00000
12 -9.2770 2.00000
13 -9.1779 2.00000
14 -8.9146 2.00000
15 -8.6897 2.00000
16 -8.4610 2.00000
17 -8.1092 2.00000
18 -7.7011 2.00000
19 -7.5871 2.00000
20 -7.1372 2.00000
21 -6.9222 2.00000
22 -6.7745 2.00000
23 -6.2436 2.00273
24 -6.1758 2.01050
25 -5.9194 2.00000
26 0.3162 0.00000
27 0.3693 0.00000
28 0.5567 0.00000
29 0.6538 0.00000
30 0.7378 0.00000
31 0.9342 0.00000
32 1.3856 0.00000
33 1.4366 0.00000
34 1.6980 0.00000
35 1.7452 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3454 2.00000
2 -23.8112 2.00000
3 -23.7855 2.00000
4 -23.2332 2.00000
5 -14.2641 2.00000
6 -13.0471 2.00000
7 -13.0113 2.00000
8 -11.0198 2.00000
9 -10.3387 2.00000
10 -9.7617 2.00000
11 -9.6092 2.00000
12 -9.3168 2.00000
13 -9.1741 2.00000
14 -8.9020 2.00000
15 -8.6147 2.00000
16 -8.4617 2.00000
17 -8.1382 2.00000
18 -7.6921 2.00000
19 -7.5853 2.00000
20 -7.1393 2.00000
21 -6.9174 2.00000
22 -6.7914 2.00000
23 -6.2518 2.00228
24 -6.1787 2.00998
25 -5.9077 1.97131
26 0.2625 0.00000
27 0.4615 0.00000
28 0.5269 0.00000
29 0.6197 0.00000
30 0.9305 0.00000
31 1.1405 0.00000
32 1.2494 0.00000
33 1.3473 0.00000
34 1.5311 0.00000
35 1.7289 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3454 2.00000
2 -23.8112 2.00000
3 -23.7855 2.00000
4 -23.2332 2.00000
5 -14.2649 2.00000
6 -13.0459 2.00000
7 -13.0099 2.00000
8 -11.0221 2.00000
9 -10.3624 2.00000
10 -9.7634 2.00000
11 -9.5639 2.00000
12 -9.2767 2.00000
13 -9.1778 2.00000
14 -8.9151 2.00000
15 -8.6899 2.00000
16 -8.4600 2.00000
17 -8.1099 2.00000
18 -7.7007 2.00000
19 -7.5871 2.00000
20 -7.1371 2.00000
21 -6.9203 2.00000
22 -6.7745 2.00000
23 -6.2455 2.00262
24 -6.1798 2.00978
25 -5.9143 1.98826
26 0.3024 0.00000
27 0.4345 0.00000
28 0.5204 0.00000
29 0.5901 0.00000
30 0.7460 0.00000
31 0.8652 0.00000
32 1.2843 0.00000
33 1.6307 0.00000
34 1.6662 0.00000
35 1.7976 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3454 2.00000
2 -23.8112 2.00000
3 -23.7855 2.00000
4 -23.2332 2.00000
5 -14.2641 2.00000
6 -13.0471 2.00000
7 -13.0115 2.00000
8 -11.0198 2.00000
9 -10.3369 2.00000
10 -9.7624 2.00000
11 -9.6095 2.00000
12 -9.3169 2.00000
13 -9.1746 2.00000
14 -8.9017 2.00000
15 -8.6144 2.00000
16 -8.4617 2.00000
17 -8.1382 2.00000
18 -7.6921 2.00000
19 -7.5853 2.00000
20 -7.1394 2.00000
21 -6.9179 2.00000
22 -6.7915 2.00000
23 -6.2503 2.00235
24 -6.1751 2.01064
25 -5.9143 1.98816
26 0.3523 0.00000
27 0.5287 0.00000
28 0.5829 0.00000
29 0.6654 0.00000
30 0.9063 0.00000
31 0.9931 0.00000
32 1.2503 0.00000
33 1.3286 0.00000
34 1.4503 0.00000
35 1.5273 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3453 2.00000
2 -23.8112 2.00000
3 -23.7856 2.00000
4 -23.2331 2.00000
5 -14.2641 2.00000
6 -13.0470 2.00000
7 -13.0113 2.00000
8 -11.0199 2.00000
9 -10.3385 2.00000
10 -9.7617 2.00000
11 -9.6091 2.00000
12 -9.3168 2.00000
13 -9.1748 2.00000
14 -8.9020 2.00000
15 -8.6148 2.00000
16 -8.4607 2.00000
17 -8.1388 2.00000
18 -7.6920 2.00000
19 -7.5853 2.00000
20 -7.1393 2.00000
21 -6.9160 2.00000
22 -6.7914 2.00000
23 -6.2517 2.00228
24 -6.1792 2.00989
25 -5.9091 1.97499
26 0.3669 0.00000
27 0.4249 0.00000
28 0.5748 0.00000
29 0.6844 0.00000
30 0.9047 0.00000
31 0.9993 0.00000
32 1.2005 0.00000
33 1.3432 0.00000
34 1.4858 0.00000
35 1.6679 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3454 2.00000
2 -23.8113 2.00000
3 -23.7853 2.00000
4 -23.2333 2.00000
5 -14.2649 2.00000
6 -13.0460 2.00000
7 -13.0101 2.00000
8 -11.0221 2.00000
9 -10.3606 2.00000
10 -9.7643 2.00000
11 -9.5639 2.00000
12 -9.2770 2.00000
13 -9.1785 2.00000
14 -8.9148 2.00000
15 -8.6896 2.00000
16 -8.4600 2.00000
17 -8.1098 2.00000
18 -7.7009 2.00000
19 -7.5873 2.00000
20 -7.1375 2.00000
21 -6.9209 2.00000
22 -6.7743 2.00000
23 -6.2433 2.00275
24 -6.1766 2.01036
25 -5.9206 2.00265
26 0.2996 0.00000
27 0.4231 0.00000
28 0.5696 0.00000
29 0.6591 0.00000
30 0.8558 0.00000
31 1.0083 0.00000
32 1.2171 0.00000
33 1.3794 0.00000
34 1.5557 0.00000
35 1.7470 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3449 2.00000
2 -23.8109 2.00000
3 -23.7851 2.00000
4 -23.2328 2.00000
5 -14.2639 2.00000
6 -13.0468 2.00000
7 -13.0113 2.00000
8 -11.0194 2.00000
9 -10.3364 2.00000
10 -9.7621 2.00000
11 -9.6091 2.00000
12 -9.3165 2.00000
13 -9.1750 2.00000
14 -8.9014 2.00000
15 -8.6141 2.00000
16 -8.4604 2.00000
17 -8.1384 2.00000
18 -7.6914 2.00000
19 -7.5850 2.00000
20 -7.1391 2.00000
21 -6.9163 2.00000
22 -6.7906 2.00000
23 -6.2496 2.00239
24 -6.1753 2.01059
25 -5.9149 1.98969
26 0.3776 0.00000
27 0.5198 0.00000
28 0.5636 0.00000
29 0.6803 0.00000
30 0.9888 0.00000
31 1.1460 0.00000
32 1.2017 0.00000
33 1.3102 0.00000
34 1.4757 0.00000
35 1.5904 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.765 -0.044 -0.023 0.003 0.056 0.028 -0.004
-16.765 20.572 0.056 0.029 -0.004 -0.071 -0.036 0.005
-0.044 0.056 -10.253 0.011 -0.038 12.666 -0.015 0.051
-0.023 0.029 0.011 -10.257 0.062 -0.015 12.670 -0.083
0.003 -0.004 -0.038 0.062 -10.349 0.051 -0.083 12.794
0.056 -0.071 12.666 -0.015 0.051 -15.566 0.021 -0.068
0.028 -0.036 -0.015 12.670 -0.083 0.021 -15.572 0.112
-0.004 0.005 0.051 -0.083 12.794 -0.068 0.112 -15.738
total augmentation occupancy for first ion, spin component: 1
3.019 0.577 0.156 0.076 -0.012 0.063 0.031 -0.005
0.577 0.142 0.143 0.072 -0.010 0.029 0.014 -0.002
0.156 0.143 2.275 -0.027 0.075 0.283 -0.016 0.052
0.076 0.072 -0.027 2.301 -0.125 -0.016 0.291 -0.085
-0.012 -0.010 0.075 -0.125 2.463 0.052 -0.085 0.412
0.063 0.029 0.283 -0.016 0.052 0.039 -0.005 0.015
0.031 0.014 -0.016 0.291 -0.085 -0.005 0.043 -0.024
-0.005 -0.002 0.052 -0.085 0.412 0.015 -0.024 0.077
------------------------ 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 61.07462 1266.50124 -223.72189 -80.66477 -46.56080 -723.70598
Hartree 776.67297 1713.95158 580.86165 -60.43331 -36.69961 -471.60640
E(xc) -204.71364 -204.11873 -204.77925 -0.08734 -0.04597 -0.59594
Local -1418.65301 -3541.52473 -941.19306 139.77099 81.60940 1172.42455
n-local 14.94287 14.63212 15.22962 0.24502 0.39066 -0.02766
augment 7.62463 7.00043 7.80262 0.00729 -0.03175 0.77564
Kinetic 752.54666 735.17915 754.81126 0.24658 0.70817 23.16121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9718552 -0.8458814 -3.4559881 -0.9155424 -0.6298937 0.4254144
in kB -4.7614391 -1.3552519 -5.5371058 -1.4668614 -1.0092013 0.6815892
external PRESSURE = -3.8845989 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.196E+03 0.658E+02 0.366E+02 -.214E+03 -.750E+02 -.118E+01 0.180E+02 0.921E+01 0.522E-04 -.145E-03 0.526E-05
-.114E+03 -.423E+02 0.170E+03 0.114E+03 0.434E+02 -.190E+03 -.225E+00 -.871E+00 0.192E+02 0.693E-04 0.134E-03 -.329E-04
0.643E+02 0.611E+02 -.192E+03 -.576E+02 -.669E+02 0.210E+03 -.671E+01 0.560E+01 -.182E+02 -.118E-03 0.710E-04 0.702E-04
0.984E+02 -.155E+03 0.147E+02 -.112E+03 0.166E+03 -.231E+02 0.133E+02 -.107E+02 0.832E+01 0.139E-03 0.115E-03 0.116E-03
0.120E+03 0.141E+03 -.180E+02 -.122E+03 -.143E+03 0.183E+02 0.237E+01 0.228E+01 -.150E+00 0.606E-04 -.110E-03 -.512E-04
-.173E+03 0.758E+02 0.389E+02 0.176E+03 -.764E+02 -.388E+02 -.330E+01 0.626E+00 -.130E+00 -.452E-04 -.735E-04 0.202E-04
0.110E+03 -.877E+02 -.135E+03 -.112E+03 0.886E+02 0.138E+03 0.186E+01 -.533E+00 -.280E+01 -.212E-04 0.546E-04 0.126E-03
-.808E+02 -.153E+03 0.541E+02 0.832E+02 0.155E+03 -.554E+02 -.242E+01 -.257E+01 0.155E+01 0.419E-04 0.586E-04 -.415E-04
0.987E+01 0.414E+02 -.313E+02 -.988E+01 -.442E+02 0.335E+02 -.255E-01 0.255E+01 -.207E+01 -.254E-05 -.752E-05 -.126E-04
0.466E+02 0.155E+02 0.260E+02 -.492E+02 -.155E+02 -.281E+02 0.252E+01 -.247E-01 0.196E+01 0.209E-04 -.105E-04 0.200E-04
-.318E+02 0.249E+02 0.389E+02 0.332E+02 -.264E+02 -.416E+02 -.134E+01 0.146E+01 0.260E+01 -.924E-05 -.466E-05 0.413E-05
-.464E+02 0.580E+01 -.288E+02 0.485E+02 -.559E+01 0.313E+02 -.209E+01 -.320E+00 -.238E+01 -.147E-04 -.162E-06 -.808E-05
0.511E+02 -.134E+02 -.120E+02 -.542E+02 0.139E+02 0.118E+02 0.313E+01 -.412E+00 0.161E-01 0.219E-04 -.597E-05 0.337E-04
-.472E+01 -.233E+02 -.489E+02 0.591E+01 0.245E+02 0.515E+02 -.108E+01 -.118E+01 -.272E+01 -.968E-05 0.201E-05 -.592E-05
0.784E+01 -.182E+02 0.312E+02 -.705E+01 0.193E+02 -.363E+02 -.817E+00 -.868E+00 0.498E+01 0.239E-04 0.605E-05 0.451E-04
-.206E+01 -.316E+02 0.438E+02 0.148E+01 0.332E+02 -.464E+02 0.389E+00 -.161E+01 0.277E+01 0.143E-04 0.631E-05 0.146E-04
-.393E+02 -.318E+02 -.197E+02 0.411E+02 0.330E+02 0.212E+02 -.204E+01 -.140E+01 -.176E+01 -.373E-04 -.743E-05 -.195E-04
0.161E+02 -.165E+02 -.141E+02 -.171E+02 0.157E+02 0.191E+02 0.888E+00 0.919E+00 -.498E+01 0.332E-04 0.204E-04 -.210E-04
-----------------------------------------------------------------------------------------------
-.320E+01 -.109E+02 -.155E+02 0.178E-13 0.391E-13 0.355E-13 0.321E+01 0.109E+02 0.155E+02 0.219E-03 0.103E-03 0.262E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70769 2.16821 4.87917 0.054046 -0.132865 -0.007436
5.53911 4.56857 4.00607 0.054485 0.183301 0.044162
3.32349 3.56165 6.72375 -0.001102 -0.221522 0.041818
3.64949 5.88665 5.42063 0.173925 -0.033608 -0.069622
3.34066 2.21279 5.78049 0.031070 0.126547 0.114421
6.01015 3.05776 4.43524 0.034029 0.098659 -0.024672
2.97133 5.15756 6.73637 -0.080616 0.322775 0.065483
5.03740 6.04699 4.52426 0.033645 -0.058503 0.232688
3.34581 1.06259 6.69917 -0.034272 -0.232524 0.083747
2.16782 2.22607 4.87233 -0.080858 -0.032833 -0.068795
6.61789 2.40095 3.26204 0.048963 -0.063538 -0.124866
6.97787 3.19713 5.55169 0.050833 -0.109143 0.148436
1.49265 5.35327 6.70805 0.070609 0.013649 -0.187674
3.49857 5.72291 8.01319 0.117261 -0.005339 -0.137788
3.32620 8.34823 4.15419 -0.030471 0.206028 -0.137183
4.83209 6.80236 3.26421 -0.192122 0.057011 0.114687
6.06012 6.73175 5.40069 -0.154976 -0.237850 -0.193610
3.20252 8.21973 4.87903 -0.094449 0.119756 0.106203
-----------------------------------------------------------------------------------
total drift: 0.007040 0.011364 -0.004763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2033669696 eV
energy without entropy= -91.2190785869 energy(sigma->0) = -91.20860418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.219
2 1.237 2.975 0.005 4.216
3 1.237 2.976 0.005 4.218
4 1.236 2.966 0.005 4.207
5 0.675 0.965 0.309 1.948
6 0.674 0.966 0.311 1.951
7 0.671 0.957 0.307 1.935
8 0.671 0.943 0.296 1.909
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.921
User time (sec): 162.021
System time (sec): 0.900
Elapsed time (sec): 163.118
Maximum memory used (kb): 893944.
Average memory used (kb): N/A
Minor page faults: 179084
Major page faults: 0
Voluntary context switches: 4017