./iterations/neb0_image09_iter39_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 22:17:13
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 0.472 0.213 0.494- 5 1.64 6 1.64
2 0.559 0.451 0.402- 6 1.64 8 1.64
3 0.330 0.355 0.674- 7 1.64 5 1.64
4 0.368 0.586 0.537- 8 1.64 7 1.66
5 0.336 0.217 0.587- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.296 0.516 0.669- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.507 0.599 0.451- 16 1.48 17 1.50 4 1.64 2 1.64
9 0.341 0.104 0.683- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.326- 6 1.48
12 0.702 0.308 0.555- 6 1.49
13 0.149 0.537 0.658- 7 1.48
14 0.349 0.576 0.795- 7 1.49
15 0.323 0.878 0.414- 18 0.73
16 0.481 0.676 0.326- 8 1.48
17 0.610 0.665 0.537- 8 1.50
18 0.308 0.854 0.481- 15 0.73
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)
0.471692850 0.212899170 0.494439300
0.559066870 0.451060590 0.401919810
0.329508540 0.355383250 0.674206110
0.368140790 0.586024510 0.537205080
0.336011930 0.216565860 0.586540720
0.602680810 0.298699100 0.444978830
0.296001010 0.515985740 0.669453090
0.506818540 0.599129960 0.450951520
0.341478960 0.104259500 0.682789840
0.217949910 0.208528580 0.496452990
0.658407490 0.230622700 0.325819110
0.702494750 0.308165350 0.554970760
0.149420470 0.537065560 0.658467090
0.348560930 0.575541200 0.794987770
0.323164820 0.877995820 0.413869450
0.480648710 0.675700870 0.326472760
0.610492460 0.665354810 0.536593510
0.307546310 0.853535370 0.480940270
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)
0.47169285 0.21289917 0.49443930
0.55906687 0.45106059 0.40191981
0.32950854 0.35538325 0.67420611
0.36814079 0.58602451 0.53720508
0.33601193 0.21656586 0.58654072
0.60268081 0.29869910 0.44497883
0.29600101 0.51598574 0.66945309
0.50681854 0.59912996 0.45095152
0.34147896 0.10425950 0.68278984
0.21794991 0.20852858 0.49645299
0.65840749 0.23062270 0.32581911
0.70249475 0.30816535 0.55497076
0.14942047 0.53706556 0.65846709
0.34856093 0.57554120 0.79498777
0.32316482 0.87799582 0.41386945
0.48064871 0.67570087 0.32647276
0.61049246 0.66535481 0.53659351
0.30754631 0.85353537 0.48094027
position of ions in cartesian coordinates (Angst):
4.71692850 2.12899170 4.94439300
5.59066870 4.51060590 4.01919810
3.29508540 3.55383250 6.74206110
3.68140790 5.86024510 5.37205080
3.36011930 2.16565860 5.86540720
6.02680810 2.98699100 4.44978830
2.96001010 5.15985740 6.69453090
5.06818540 5.99129960 4.50951520
3.41478960 1.04259500 6.82789840
2.17949910 2.08528580 4.96452990
6.58407490 2.30622700 3.25819110
7.02494750 3.08165350 5.54970760
1.49420470 5.37065560 6.58467090
3.48560930 5.75541200 7.94987770
3.23164820 8.77995820 4.13869450
4.80648710 6.75700870 3.26472760
6.10492460 6.65354810 5.36593510
3.07546310 8.53535370 4.80940270
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4056 (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) : 0.3748649E+03 (-0.1428452E+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 = 1080.99334347
-Hartree energ DENC = -2871.85990954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10371368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01579349
eigenvalues EBANDS = -267.11283539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.86492370 eV
energy without entropy = 374.84913021 energy(sigma->0) = 374.85965920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723372E+03 (-0.3598961E+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 = 1080.99334347
-Hartree energ DENC = -2871.85990954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10371368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00457923
eigenvalues EBANDS = -639.43879927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.52774556 eV
energy without entropy = 2.52316633 energy(sigma->0) = 2.52621915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9951000E+02 (-0.9918042E+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 = 1080.99334347
-Hartree energ DENC = -2871.85990954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10371368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01414274
eigenvalues EBANDS = -738.95835798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.98224965 eV
energy without entropy = -96.99639239 energy(sigma->0) = -96.98696389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4293219E+01 (-0.4284407E+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 = 1080.99334347
-Hartree energ DENC = -2871.85990954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10371368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01785500
eigenvalues EBANDS = -743.25528875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27546815 eV
energy without entropy = -101.29332315 energy(sigma->0) = -101.28141982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8355230E-01 (-0.8351338E-01)
number of electron 49.9999974 magnetization
augmentation part 2.7006880 magnetization
Broyden mixing:
rms(total) = 0.22741E+01 rms(broyden)= 0.22732E+01
rms(prec ) = 0.27783E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -2871.85990954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10371368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01755410
eigenvalues EBANDS = -743.33854015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35902045 eV
energy without entropy = -101.37657455 energy(sigma->0) = -101.36487182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8689762E+01 (-0.3090022E+01)
number of electron 49.9999976 magnetization
augmentation part 2.1316057 magnetization
Broyden mixing:
rms(total) = 0.11939E+01 rms(broyden)= 0.11935E+01
rms(prec ) = 0.13272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -2973.93525687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94949830
PAW double counting = 3157.71535889 -3096.10762950
entropy T*S EENTRO = 0.01639140
eigenvalues EBANDS = -637.93611565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66925876 eV
energy without entropy = -92.68565016 energy(sigma->0) = -92.67472256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8842890E+00 (-0.1716553E+00)
number of electron 49.9999976 magnetization
augmentation part 2.0460275 magnetization
Broyden mixing:
rms(total) = 0.47945E+00 rms(broyden)= 0.47938E+00
rms(prec ) = 0.58387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1086 1.4437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3000.45247748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14146263
PAW double counting = 4878.60657951 -4817.12378545
entropy T*S EENTRO = 0.01465044
eigenvalues EBANDS = -612.59989410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78496979 eV
energy without entropy = -91.79962023 energy(sigma->0) = -91.78985327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3797942E+00 (-0.5390405E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0643441 magnetization
Broyden mixing:
rms(total) = 0.16367E+00 rms(broyden)= 0.16366E+00
rms(prec ) = 0.22310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.1994 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3016.25599545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45411764
PAW double counting = 5646.83309503 -5585.36456300
entropy T*S EENTRO = 0.01362700
eigenvalues EBANDS = -597.71395144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40517555 eV
energy without entropy = -91.41880255 energy(sigma->0) = -91.40971788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8288656E-01 (-0.1343025E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0668795 magnetization
Broyden mixing:
rms(total) = 0.42761E-01 rms(broyden)= 0.42738E-01
rms(prec ) = 0.86255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
2.4360 1.0966 1.0966 1.7301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3032.08902894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46044061
PAW double counting = 5950.91073546 -5889.49418412
entropy T*S EENTRO = 0.01355441
eigenvalues EBANDS = -582.75230107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32228899 eV
energy without entropy = -91.33584341 energy(sigma->0) = -91.32680713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8766520E-02 (-0.4616367E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0560966 magnetization
Broyden mixing:
rms(total) = 0.30410E-01 rms(broyden)= 0.30397E-01
rms(prec ) = 0.53508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
2.4824 2.4824 0.9545 1.1683 1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3042.15260850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84886326
PAW double counting = 5959.93912106 -5898.53764216
entropy T*S EENTRO = 0.01380833
eigenvalues EBANDS = -573.05355913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31352247 eV
energy without entropy = -91.32733080 energy(sigma->0) = -91.31812525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4422469E-02 (-0.1390756E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0637419 magnetization
Broyden mixing:
rms(total) = 0.14768E-01 rms(broyden)= 0.14759E-01
rms(prec ) = 0.30313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
2.7510 2.1600 1.6416 0.9501 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3043.28738346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75098134
PAW double counting = 5880.30028993 -5818.85028284
entropy T*S EENTRO = 0.01375478
eigenvalues EBANDS = -571.87379935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31794494 eV
energy without entropy = -91.33169972 energy(sigma->0) = -91.32252987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2758209E-02 (-0.2687951E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0640085 magnetization
Broyden mixing:
rms(total) = 0.11454E-01 rms(broyden)= 0.11453E-01
rms(prec ) = 0.20108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
3.6603 2.5177 2.0737 1.1583 1.1583 0.9686 0.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3046.17793858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84729950
PAW double counting = 5896.82182528 -5835.37028719
entropy T*S EENTRO = 0.01371634
eigenvalues EBANDS = -569.08381316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32070315 eV
energy without entropy = -91.33441949 energy(sigma->0) = -91.32527527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3986101E-02 (-0.2248884E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0607740 magnetization
Broyden mixing:
rms(total) = 0.47457E-02 rms(broyden)= 0.47402E-02
rms(prec ) = 0.91118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7936
4.0994 2.5039 2.1644 0.9602 1.2320 1.0958 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3048.16097384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87865858
PAW double counting = 5901.68799428 -5840.23871717
entropy T*S EENTRO = 0.01374979
eigenvalues EBANDS = -567.13389554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32468925 eV
energy without entropy = -91.33843904 energy(sigma->0) = -91.32927252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3101544E-02 (-0.5908971E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0616243 magnetization
Broyden mixing:
rms(total) = 0.27476E-02 rms(broyden)= 0.27460E-02
rms(prec ) = 0.53011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9474
5.6087 2.6726 2.3997 1.5834 0.9246 1.0796 1.0796 1.0894 1.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3048.46051252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87089039
PAW double counting = 5902.15832169 -5840.70721618
entropy T*S EENTRO = 0.01378952
eigenvalues EBANDS = -566.83155836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32779080 eV
energy without entropy = -91.34158031 energy(sigma->0) = -91.33238730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1821436E-02 (-0.2262040E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0609274 magnetization
Broyden mixing:
rms(total) = 0.27946E-02 rms(broyden)= 0.27939E-02
rms(prec ) = 0.41458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9233
5.9608 2.7033 2.2583 1.9312 0.9582 0.9582 1.1314 1.1314 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3048.78647555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87803493
PAW double counting = 5905.67885614 -5844.23083385
entropy T*S EENTRO = 0.01378656
eigenvalues EBANDS = -566.51147512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32961223 eV
energy without entropy = -91.34339879 energy(sigma->0) = -91.33420775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1090804E-02 (-0.1941446E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0616263 magnetization
Broyden mixing:
rms(total) = 0.11987E-02 rms(broyden)= 0.11969E-02
rms(prec ) = 0.20906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0264
6.9154 3.2384 2.5173 2.0514 1.3477 1.1443 1.1443 0.9437 0.9437 1.0221
1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3048.64606615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86562911
PAW double counting = 5900.11040452 -5838.65989964
entropy T*S EENTRO = 0.01376386
eigenvalues EBANDS = -566.64302940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33070304 eV
energy without entropy = -91.34446690 energy(sigma->0) = -91.33529099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5566510E-03 (-0.5086670E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0616199 magnetization
Broyden mixing:
rms(total) = 0.13566E-02 rms(broyden)= 0.13565E-02
rms(prec ) = 0.17785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9810
7.0250 3.3473 2.4917 2.1943 1.6262 1.0097 1.0097 1.1327 1.1327 0.8976
0.9527 0.9527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3048.64420167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86520454
PAW double counting = 5900.62837940 -5839.17814853
entropy T*S EENTRO = 0.01376513
eigenvalues EBANDS = -566.64475322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33125969 eV
energy without entropy = -91.34502482 energy(sigma->0) = -91.33584807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1765192E-03 (-0.2667221E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0615831 magnetization
Broyden mixing:
rms(total) = 0.75016E-03 rms(broyden)= 0.74968E-03
rms(prec ) = 0.98748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0720
7.3411 4.0820 2.5444 2.5444 1.6463 1.4107 1.0542 1.0542 1.1747 1.1747
1.0298 0.9397 0.9397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3048.62150021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86443704
PAW double counting = 5900.27113164 -5838.82072975
entropy T*S EENTRO = 0.01377497
eigenvalues EBANDS = -566.66704455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33143621 eV
energy without entropy = -91.34521118 energy(sigma->0) = -91.33602786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1239882E-03 (-0.1864131E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0614408 magnetization
Broyden mixing:
rms(total) = 0.46004E-03 rms(broyden)= 0.45977E-03
rms(prec ) = 0.58740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0328
7.6264 4.4030 2.6757 2.3823 1.8601 1.0492 1.0492 1.1708 1.1708 1.2118
1.1110 0.9749 0.8873 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3048.62844404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86528740
PAW double counting = 5900.95019937 -5839.50009282
entropy T*S EENTRO = 0.01378078
eigenvalues EBANDS = -566.66078554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33156020 eV
energy without entropy = -91.34534097 energy(sigma->0) = -91.33615379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1382679E-04 (-0.3772074E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0613593 magnetization
Broyden mixing:
rms(total) = 0.33671E-03 rms(broyden)= 0.33662E-03
rms(prec ) = 0.43507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9785
7.5971 4.5127 2.6237 2.4789 1.8934 1.1313 1.1313 1.1393 1.1393 1.0241
1.0241 1.0036 0.9306 1.0243 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3048.63951934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86603662
PAW double counting = 5901.26408156 -5839.81410533
entropy T*S EENTRO = 0.01377829
eigenvalues EBANDS = -566.65034049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33157402 eV
energy without entropy = -91.34535232 energy(sigma->0) = -91.33616679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1443543E-04 (-0.4211148E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0613527 magnetization
Broyden mixing:
rms(total) = 0.18961E-03 rms(broyden)= 0.18934E-03
rms(prec ) = 0.25944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0276
7.8843 4.8161 2.7431 2.7431 1.8633 1.8633 1.1227 1.1227 1.2570 1.2570
1.1403 1.1403 0.9291 0.9200 0.9200 0.7196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3048.63289481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86570255
PAW double counting = 5900.78603323 -5839.33600740
entropy T*S EENTRO = 0.01377138
eigenvalues EBANDS = -566.65668807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33158846 eV
energy without entropy = -91.34535984 energy(sigma->0) = -91.33617892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1321715E-04 (-0.2667486E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0613692 magnetization
Broyden mixing:
rms(total) = 0.27217E-03 rms(broyden)= 0.27214E-03
rms(prec ) = 0.34075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0067
7.9658 5.0289 3.0700 2.6583 2.2570 1.8397 1.1085 1.1085 0.9578 0.9578
1.1411 1.1411 1.0577 1.0577 0.9143 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3048.63040969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86559253
PAW double counting = 5900.68904430 -5839.23903288
entropy T*S EENTRO = 0.01377080
eigenvalues EBANDS = -566.65906141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33160167 eV
energy without entropy = -91.34537248 energy(sigma->0) = -91.33619194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9741793E-06 (-0.4361811E-07)
number of electron 49.9999977 magnetization
augmentation part 2.0613692 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.99334347
-Hartree energ DENC = -3048.63398504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86578195
PAW double counting = 5900.87518607 -5839.42518948
entropy T*S EENTRO = 0.01377362
eigenvalues EBANDS = -566.65566443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33160265 eV
energy without entropy = -91.34537627 energy(sigma->0) = -91.33619386
--------------------------------------------------------------------------------------------------------
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 -79.6867 2 -79.6631 3 -79.7746 4 -79.7212 5 -93.1350
6 -93.1049 7 -93.2183 8 -93.1131 9 -39.7005 10 -39.6878
11 -39.6879 12 -39.6394 13 -39.7599 14 -39.7376 15 -40.5184
16 -39.6354 17 -39.6089 18 -40.5281
E-fermi : -5.7226 XC(G=0): -2.5951 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3272 2.00000
2 -23.7993 2.00000
3 -23.7831 2.00000
4 -23.2348 2.00000
5 -14.2753 2.00000
6 -13.0513 2.00000
7 -13.0264 2.00000
8 -11.0358 2.00000
9 -10.3082 2.00000
10 -9.6819 2.00000
11 -9.4379 2.00000
12 -9.2210 2.00000
13 -9.1950 2.00000
14 -8.9943 2.00000
15 -8.7942 2.00000
16 -8.4775 2.00000
17 -8.1346 2.00000
18 -7.7063 2.00000
19 -7.5913 2.00000
20 -7.1499 2.00000
21 -6.9432 2.00000
22 -6.8273 2.00000
23 -6.2432 2.00145
24 -6.1887 2.00477
25 -5.8862 1.98897
26 0.1871 0.00000
27 0.4068 0.00000
28 0.4822 0.00000
29 0.6162 0.00000
30 0.7435 0.00000
31 1.2963 0.00000
32 1.4257 0.00000
33 1.5072 0.00000
34 1.5474 0.00000
35 1.7808 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3276 2.00000
2 -23.7999 2.00000
3 -23.7836 2.00000
4 -23.2354 2.00000
5 -14.2755 2.00000
6 -13.0516 2.00000
7 -13.0269 2.00000
8 -11.0364 2.00000
9 -10.3065 2.00000
10 -9.6840 2.00000
11 -9.4377 2.00000
12 -9.2220 2.00000
13 -9.1960 2.00000
14 -8.9947 2.00000
15 -8.7941 2.00000
16 -8.4781 2.00000
17 -8.1352 2.00000
18 -7.7070 2.00000
19 -7.5922 2.00000
20 -7.1512 2.00000
21 -6.9444 2.00000
22 -6.8284 2.00000
23 -6.2390 2.00160
24 -6.1898 2.00467
25 -5.8933 2.00487
26 0.3178 0.00000
27 0.3454 0.00000
28 0.6051 0.00000
29 0.6631 0.00000
30 0.7131 0.00000
31 0.9269 0.00000
32 1.4515 0.00000
33 1.4967 0.00000
34 1.6855 0.00000
35 1.7328 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3276 2.00000
2 -23.7997 2.00000
3 -23.7837 2.00000
4 -23.2353 2.00000
5 -14.2749 2.00000
6 -13.0517 2.00000
7 -13.0285 2.00000
8 -11.0347 2.00000
9 -10.2847 2.00000
10 -9.6580 2.00000
11 -9.5263 2.00000
12 -9.2986 2.00000
13 -9.1747 2.00000
14 -8.9259 2.00000
15 -8.7363 2.00000
16 -8.4781 2.00000
17 -8.1611 2.00000
18 -7.7042 2.00000
19 -7.5913 2.00000
20 -7.1527 2.00000
21 -6.9422 2.00000
22 -6.8414 2.00000
23 -6.2415 2.00150
24 -6.1931 2.00437
25 -5.8828 1.98041
26 0.2669 0.00000
27 0.4742 0.00000
28 0.5307 0.00000
29 0.6295 0.00000
30 0.9360 0.00000
31 1.1128 0.00000
32 1.2774 0.00000
33 1.3814 0.00000
34 1.5685 0.00000
35 1.7081 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3276 2.00000
2 -23.7998 2.00000
3 -23.7836 2.00000
4 -23.2353 2.00000
5 -14.2755 2.00000
6 -13.0515 2.00000
7 -13.0267 2.00000
8 -11.0363 2.00000
9 -10.3082 2.00000
10 -9.6823 2.00000
11 -9.4382 2.00000
12 -9.2216 2.00000
13 -9.1958 2.00000
14 -8.9951 2.00000
15 -8.7945 2.00000
16 -8.4771 2.00000
17 -8.1358 2.00000
18 -7.7069 2.00000
19 -7.5921 2.00000
20 -7.1512 2.00000
21 -6.9425 2.00000
22 -6.8283 2.00000
23 -6.2437 2.00143
24 -6.1904 2.00461
25 -5.8882 1.99357
26 0.3199 0.00000
27 0.4202 0.00000
28 0.4974 0.00000
29 0.6520 0.00000
30 0.7445 0.00000
31 0.8499 0.00000
32 1.3072 0.00000
33 1.6645 0.00000
34 1.6789 0.00000
35 1.7750 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3275 2.00000
2 -23.7998 2.00000
3 -23.7837 2.00000
4 -23.2353 2.00000
5 -14.2749 2.00000
6 -13.0516 2.00000
7 -13.0287 2.00000
8 -11.0347 2.00000
9 -10.2828 2.00000
10 -9.6599 2.00000
11 -9.5257 2.00000
12 -9.2986 2.00000
13 -9.1753 2.00000
14 -8.9259 2.00000
15 -8.7359 2.00000
16 -8.4781 2.00000
17 -8.1612 2.00000
18 -7.7042 2.00000
19 -7.5912 2.00000
20 -7.1528 2.00000
21 -6.9425 2.00000
22 -6.8416 2.00000
23 -6.2369 2.00168
24 -6.1933 2.00434
25 -5.8892 1.99591
26 0.3434 0.00000
27 0.5347 0.00000
28 0.5802 0.00000
29 0.6623 0.00000
30 0.9170 0.00000
31 1.0454 0.00000
32 1.2309 0.00000
33 1.3915 0.00000
34 1.4897 0.00000
35 1.5135 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3276 2.00000
2 -23.7998 2.00000
3 -23.7836 2.00000
4 -23.2353 2.00000
5 -14.2749 2.00000
6 -13.0516 2.00000
7 -13.0285 2.00000
8 -11.0348 2.00000
9 -10.2845 2.00000
10 -9.6581 2.00000
11 -9.5261 2.00000
12 -9.2985 2.00000
13 -9.1754 2.00000
14 -8.9261 2.00000
15 -8.7362 2.00000
16 -8.4772 2.00000
17 -8.1617 2.00000
18 -7.7043 2.00000
19 -7.5913 2.00000
20 -7.1528 2.00000
21 -6.9408 2.00000
22 -6.8413 2.00000
23 -6.2411 2.00152
24 -6.1941 2.00428
25 -5.8839 1.98333
26 0.3816 0.00000
27 0.4219 0.00000
28 0.5756 0.00000
29 0.7027 0.00000
30 0.9011 0.00000
31 1.0249 0.00000
32 1.2126 0.00000
33 1.3453 0.00000
34 1.5167 0.00000
35 1.6947 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3276 2.00000
2 -23.7998 2.00000
3 -23.7835 2.00000
4 -23.2354 2.00000
5 -14.2755 2.00000
6 -13.0516 2.00000
7 -13.0269 2.00000
8 -11.0364 2.00000
9 -10.3062 2.00000
10 -9.6839 2.00000
11 -9.4376 2.00000
12 -9.2219 2.00000
13 -9.1963 2.00000
14 -8.9951 2.00000
15 -8.7941 2.00000
16 -8.4771 2.00000
17 -8.1357 2.00000
18 -7.7070 2.00000
19 -7.5922 2.00000
20 -7.1516 2.00000
21 -6.9431 2.00000
22 -6.8282 2.00000
23 -6.2387 2.00160
24 -6.1906 2.00460
25 -5.8945 2.00751
26 0.3214 0.00000
27 0.3824 0.00000
28 0.5699 0.00000
29 0.6785 0.00000
30 0.8525 0.00000
31 1.0377 0.00000
32 1.2056 0.00000
33 1.4422 0.00000
34 1.5880 0.00000
35 1.7970 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3271 2.00000
2 -23.7994 2.00000
3 -23.7832 2.00000
4 -23.2350 2.00000
5 -14.2748 2.00000
6 -13.0514 2.00000
7 -13.0285 2.00000
8 -11.0342 2.00000
9 -10.2823 2.00000
10 -9.6596 2.00000
11 -9.5252 2.00000
12 -9.2981 2.00000
13 -9.1756 2.00000
14 -8.9257 2.00000
15 -8.7356 2.00000
16 -8.4769 2.00000
17 -8.1615 2.00000
18 -7.7037 2.00000
19 -7.5908 2.00000
20 -7.1525 2.00000
21 -6.9410 2.00000
22 -6.8405 2.00000
23 -6.2360 2.00171
24 -6.1940 2.00429
25 -5.8897 1.99703
26 0.3780 0.00000
27 0.5091 0.00000
28 0.5624 0.00000
29 0.6888 0.00000
30 1.0041 0.00000
31 1.1686 0.00000
32 1.2083 0.00000
33 1.3496 0.00000
34 1.5214 0.00000
35 1.6257 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
13.679 -16.761 -0.042 -0.021 0.002 0.053 0.026 -0.003
-16.761 20.566 0.054 0.027 -0.003 -0.068 -0.034 0.004
-0.042 0.054 -10.247 0.013 -0.036 12.658 -0.017 0.049
-0.021 0.027 0.013 -10.255 0.065 -0.017 12.667 -0.087
0.002 -0.003 -0.036 0.065 -10.342 0.049 -0.087 12.784
0.053 -0.068 12.658 -0.017 0.049 -15.555 0.023 -0.065
0.026 -0.034 -0.017 12.667 -0.087 0.023 -15.567 0.117
-0.003 0.004 0.049 -0.087 12.784 -0.065 0.117 -15.725
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.149 0.072 -0.010 0.060 0.029 -0.004
0.576 0.141 0.138 0.068 -0.008 0.028 0.013 -0.002
0.149 0.138 2.267 -0.028 0.072 0.279 -0.018 0.050
0.072 0.068 -0.028 2.303 -0.128 -0.018 0.293 -0.089
-0.010 -0.008 0.072 -0.128 2.459 0.050 -0.089 0.409
0.060 0.028 0.279 -0.018 0.050 0.039 -0.005 0.014
0.029 0.013 -0.018 0.293 -0.089 -0.005 0.044 -0.025
-0.004 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 78.80690 1259.96430 -257.77998 -81.34542 -58.88024 -727.58568
Hartree 786.88321 1708.14466 553.60442 -59.33389 -40.85095 -471.16064
E(xc) -204.69478 -204.09701 -204.76252 -0.05145 -0.09882 -0.62704
Local -1446.30400 -3528.32585 -880.71675 139.48549 96.18410 1174.27257
n-local 15.25234 14.25742 14.72111 -0.00617 0.51209 0.52313
augment 7.61282 6.98844 7.89136 0.04335 0.03996 0.78781
Kinetic 752.22513 733.30254 756.51762 0.84359 2.97800 23.74121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6853274 -2.2324375 -2.9916677 -0.3644980 -0.1158683 -0.0486418
in kB -4.3023707 -3.5767608 -4.7931821 -0.5839904 -0.1856415 -0.0779328
external PRESSURE = -4.2241046 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.190E+03 0.591E+02 0.362E+02 -.207E+03 -.677E+02 -.914E+00 0.173E+02 0.859E+01 0.881E-04 0.136E-03 0.134E-03
-.118E+03 -.404E+02 0.167E+03 0.119E+03 0.415E+02 -.185E+03 -.141E+01 -.105E+01 0.185E+02 0.159E-03 0.191E-03 -.598E-03
0.703E+02 0.522E+02 -.189E+03 -.649E+02 -.568E+02 0.208E+03 -.542E+01 0.465E+01 -.182E+02 -.209E-03 0.924E-04 0.232E-03
0.988E+02 -.157E+03 0.199E+02 -.113E+03 0.168E+03 -.279E+02 0.136E+02 -.106E+02 0.851E+01 -.652E-04 0.154E-03 0.622E-04
0.114E+03 0.141E+03 -.265E+02 -.117E+03 -.143E+03 0.267E+02 0.235E+01 0.223E+01 -.162E+00 -.573E-03 0.509E-04 0.446E-03
-.169E+03 0.775E+02 0.409E+02 0.172E+03 -.783E+02 -.409E+02 -.337E+01 0.893E+00 -.953E-01 0.352E-03 0.101E-02 -.439E-03
0.110E+03 -.906E+02 -.127E+03 -.112E+03 0.918E+02 0.130E+03 0.223E+01 -.107E+01 -.308E+01 0.853E-05 -.168E-04 0.742E-04
-.829E+02 -.152E+03 0.580E+02 0.846E+02 0.155E+03 -.587E+02 -.143E+01 -.276E+01 0.610E+00 0.211E-03 -.572E-03 -.293E-03
0.788E+01 0.402E+02 -.333E+02 -.777E+01 -.427E+02 0.355E+02 -.130E+00 0.245E+01 -.211E+01 -.380E-04 -.178E-04 0.248E-04
0.461E+02 0.170E+02 0.246E+02 -.486E+02 -.172E+02 -.266E+02 0.251E+01 0.182E+00 0.193E+01 -.318E-04 0.345E-05 0.276E-04
-.301E+02 0.255E+02 0.394E+02 0.313E+02 -.270E+02 -.420E+02 -.121E+01 0.149E+01 0.261E+01 0.217E-04 0.359E-04 -.400E-04
-.462E+02 0.676E+01 -.280E+02 0.483E+02 -.661E+01 0.304E+02 -.213E+01 -.208E+00 -.232E+01 0.291E-04 0.416E-04 -.210E-05
0.513E+02 -.142E+02 -.924E+01 -.545E+02 0.146E+02 0.893E+01 0.316E+01 -.455E+00 0.221E+00 0.215E-04 -.936E-05 0.319E-04
-.447E+01 -.246E+02 -.484E+02 0.566E+01 0.259E+02 0.511E+02 -.112E+01 -.127E+01 -.272E+01 -.887E-05 0.282E-05 0.446E-05
0.532E+01 -.126E+02 0.293E+02 -.404E+01 0.146E+02 -.349E+02 -.113E+01 -.177E+01 0.491E+01 0.176E-04 -.160E-04 0.433E-04
-.305E+00 -.317E+02 0.434E+02 -.305E+00 0.334E+02 -.461E+02 0.555E+00 -.164E+01 0.271E+01 0.300E-04 -.243E-04 -.918E-05
-.396E+02 -.319E+02 -.193E+02 0.417E+02 0.332E+02 0.210E+02 -.214E+01 -.138E+01 -.177E+01 -.196E-04 -.181E-04 -.277E-04
0.160E+02 -.395E+01 -.133E+02 -.173E+02 0.192E+01 0.189E+02 0.116E+01 0.181E+01 -.490E+01 0.346E-04 0.127E-04 -.244E-04
-----------------------------------------------------------------------------------------------
-.513E+01 -.881E+01 -.132E+02 0.355E-14 -.417E-13 -.391E-13 0.513E+01 0.879E+01 0.132E+02 0.275E-04 0.106E-02 -.353E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71693 2.12899 4.94439 0.064149 -0.035259 -0.014234
5.59067 4.51061 4.01920 0.042669 0.037548 0.017783
3.29509 3.55383 6.74206 -0.026235 0.054910 0.066164
3.68141 5.86025 5.37205 -0.383406 -0.178026 0.466153
3.36012 2.16566 5.86541 0.012192 -0.061263 -0.021645
6.02681 2.98699 4.44979 -0.010879 0.048460 -0.018385
2.96001 5.15986 6.69453 0.178912 0.204688 -0.294485
5.06819 5.99130 4.50952 0.244467 0.018806 -0.135365
3.41479 1.04259 6.82790 -0.017285 -0.079702 0.040931
2.17950 2.08529 4.96453 -0.034035 -0.013649 -0.015152
6.58407 2.30623 3.25819 0.007801 -0.015550 -0.044719
7.02495 3.08165 5.54971 0.016392 -0.052495 0.064399
1.49420 5.37066 6.58467 -0.022839 0.015355 -0.088535
3.48561 5.75541 7.94988 0.069448 0.029596 -0.013871
3.23165 8.77996 4.13869 0.146007 0.299878 -0.671164
4.80649 6.75701 3.26473 -0.054485 0.034941 0.073776
6.10492 6.65355 5.36594 -0.057343 -0.093128 -0.078566
3.07546 8.53535 4.80940 -0.175529 -0.215110 0.666913
-----------------------------------------------------------------------------------
total drift: -0.006037 -0.023316 -0.005239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3316026489 eV
energy without entropy= -91.3453762735 energy(sigma->0) = -91.33619386
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.976 0.005 4.217
2 1.236 2.974 0.005 4.215
3 1.237 2.975 0.005 4.216
4 1.236 2.969 0.005 4.210
5 0.674 0.960 0.308 1.942
6 0.672 0.959 0.308 1.939
7 0.672 0.952 0.300 1.923
8 0.672 0.956 0.307 1.935
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.161 0.001 0.000 0.163
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.161 0.001 0.000 0.162
--------------------------------------------------
tot 9.18 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.800
User time (sec): 161.848
System time (sec): 0.952
Elapsed time (sec): 163.012
Maximum memory used (kb): 892836.
Average memory used (kb): N/A
Minor page faults: 158394
Major page faults: 0
Voluntary context switches: 4269