iterations/neb0_image02_iter54_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 22:59:32
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 0.468 0.236 0.475- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.377 0.661- 7 1.64 5 1.64
4 0.281 0.635 0.601- 18 0.98 7 1.64
5 0.329 0.245 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.529 0.639 0.380- 16 1.48 15 1.49 17 1.49 2 1.65
9 0.323 0.123 0.648- 5 1.49
10 0.213 0.253 0.470- 5 1.49
11 0.667 0.259 0.323- 6 1.49
12 0.684 0.354 0.551- 6 1.49
13 0.121 0.498 0.737- 7 1.49
14 0.341 0.553 0.839- 7 1.49
15 0.387 0.677 0.358- 8 1.49
16 0.613 0.699 0.274- 8 1.48
17 0.574 0.690 0.513- 8 1.49
18 0.338 0.713 0.615- 4 0.98
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)
0.467968100 0.236104420 0.475153180
0.544322630 0.474908130 0.374111370
0.333726420 0.376913480 0.660655700
0.281049360 0.634706650 0.601447430
0.329263110 0.244754090 0.563048330
0.595747950 0.330747020 0.432101010
0.267387890 0.516849400 0.715247840
0.528815260 0.638594680 0.380269720
0.322888470 0.122753420 0.648261040
0.212988670 0.252659720 0.469664650
0.666895110 0.259341620 0.323020440
0.683580160 0.353844880 0.550715730
0.121389250 0.498282800 0.737349750
0.340826450 0.553355930 0.839488520
0.386829830 0.676622450 0.358025250
0.613467880 0.698741600 0.274200840
0.574490100 0.690310990 0.512829670
0.338449530 0.713026650 0.615467520
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)
0.46796810 0.23610442 0.47515318
0.54432263 0.47490813 0.37411137
0.33372642 0.37691348 0.66065570
0.28104936 0.63470665 0.60144743
0.32926311 0.24475409 0.56304833
0.59574795 0.33074702 0.43210101
0.26738789 0.51684940 0.71524784
0.52881526 0.63859468 0.38026972
0.32288847 0.12275342 0.64826104
0.21298867 0.25265972 0.46966465
0.66689511 0.25934162 0.32302044
0.68358016 0.35384488 0.55071573
0.12138925 0.49828280 0.73734975
0.34082645 0.55335593 0.83948852
0.38682983 0.67662245 0.35802525
0.61346788 0.69874160 0.27420084
0.57449010 0.69031099 0.51282967
0.33844953 0.71302665 0.61546752
position of ions in cartesian coordinates (Angst):
4.67968100 2.36104420 4.75153180
5.44322630 4.74908130 3.74111370
3.33726420 3.76913480 6.60655700
2.81049360 6.34706650 6.01447430
3.29263110 2.44754090 5.63048330
5.95747950 3.30747020 4.32101010
2.67387890 5.16849400 7.15247840
5.28815260 6.38594680 3.80269720
3.22888470 1.22753420 6.48261040
2.12988670 2.52659720 4.69664650
6.66895110 2.59341620 3.23020440
6.83580160 3.53844880 5.50715730
1.21389250 4.98282800 7.37349750
3.40826450 5.53355930 8.39488520
3.86829830 6.76622450 3.58025250
6.13467880 6.98741600 2.74200840
5.74490100 6.90310990 5.12829670
3.38449530 7.13026650 6.15467520
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4062 (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) : 0.3679455E+03 (-0.1429405E+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 = 912.28620611
-Hartree energ DENC = -2706.81161959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91017346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00464567
eigenvalues EBANDS = -270.15943133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.94550097 eV
energy without entropy = 367.95014664 energy(sigma->0) = 367.94704952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3633246E+03 (-0.3485171E+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 = 912.28620611
-Hartree energ DENC = -2706.81161959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91017346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00417706
eigenvalues EBANDS = -633.49281188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.62094316 eV
energy without entropy = 4.61676609 energy(sigma->0) = 4.61955080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003012E+03 (-0.9996536E+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 = 912.28620611
-Hartree energ DENC = -2706.81161959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91017346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01805899
eigenvalues EBANDS = -733.80787292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68023596 eV
energy without entropy = -95.69829495 energy(sigma->0) = -95.68625563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4477292E+01 (-0.4467123E+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 = 912.28620611
-Hartree energ DENC = -2706.81161959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91017346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02502637
eigenvalues EBANDS = -738.29213251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15752817 eV
energy without entropy = -100.18255454 energy(sigma->0) = -100.16587029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8712957E-01 (-0.8708746E-01)
number of electron 49.9999885 magnetization
augmentation part 2.6706682 magnetization
Broyden mixing:
rms(total) = 0.22233E+01 rms(broyden)= 0.22223E+01
rms(prec ) = 0.27335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2706.81161959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91017346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02457150
eigenvalues EBANDS = -738.37880720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24465774 eV
energy without entropy = -100.26922923 energy(sigma->0) = -100.25284823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8598730E+01 (-0.3093602E+01)
number of electron 49.9999903 magnetization
augmentation part 2.1095495 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2809.79524950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64217558
PAW double counting = 3107.66894904 -3046.08364233
entropy T*S EENTRO = 0.01977480
eigenvalues EBANDS = -632.01929297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64592807 eV
energy without entropy = -91.66570287 energy(sigma->0) = -91.65251967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8259470E+00 (-0.1822085E+00)
number of electron 49.9999905 magnetization
augmentation part 2.0220757 magnetization
Broyden mixing:
rms(total) = 0.48379E+00 rms(broyden)= 0.48372E+00
rms(prec ) = 0.59156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
1.1380 1.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2836.10975717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72722541
PAW double counting = 4738.65183321 -4677.18331165
entropy T*S EENTRO = 0.01910474
eigenvalues EBANDS = -606.84643295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81998110 eV
energy without entropy = -90.83908584 energy(sigma->0) = -90.82634935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3885936E+00 (-0.5655066E-01)
number of electron 49.9999904 magnetization
augmentation part 2.0453878 magnetization
Broyden mixing:
rms(total) = 0.16852E+00 rms(broyden)= 0.16851E+00
rms(prec ) = 0.23103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2041 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2851.25672992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96368837
PAW double counting = 5451.77423527 -5390.30788286
entropy T*S EENTRO = 0.01838137
eigenvalues EBANDS = -592.54443700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43138747 eV
energy without entropy = -90.44976884 energy(sigma->0) = -90.43751460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9011126E-01 (-0.1401939E-01)
number of electron 49.9999904 magnetization
augmentation part 2.0486467 magnetization
Broyden mixing:
rms(total) = 0.43670E-01 rms(broyden)= 0.43647E-01
rms(prec ) = 0.87691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.3551 1.1081 1.1081 1.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2867.55962501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00135190
PAW double counting = 5761.78490591 -5700.37502089
entropy T*S EENTRO = 0.01828418
eigenvalues EBANDS = -577.13252962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34127621 eV
energy without entropy = -90.35956040 energy(sigma->0) = -90.34737094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6634978E-02 (-0.4500132E-02)
number of electron 49.9999904 magnetization
augmentation part 2.0379208 magnetization
Broyden mixing:
rms(total) = 0.31748E-01 rms(broyden)= 0.31736E-01
rms(prec ) = 0.55292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
2.2802 2.2802 0.9077 1.1145 1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2876.27641903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36182873
PAW double counting = 5794.99183495 -5733.59496932
entropy T*S EENTRO = 0.01793915
eigenvalues EBANDS = -568.75621302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33464124 eV
energy without entropy = -90.35258038 energy(sigma->0) = -90.34062095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3654763E-02 (-0.7030874E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0398604 magnetization
Broyden mixing:
rms(total) = 0.15239E-01 rms(broyden)= 0.15237E-01
rms(prec ) = 0.34058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
2.6942 1.9759 1.0861 1.0861 1.2146 1.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2877.75228478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33264997
PAW double counting = 5744.78364936 -5683.35489568
entropy T*S EENTRO = 0.01789280
eigenvalues EBANDS = -567.28666498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33829600 eV
energy without entropy = -90.35618879 energy(sigma->0) = -90.34426026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3276056E-02 (-0.6576430E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0437707 magnetization
Broyden mixing:
rms(total) = 0.12330E-01 rms(broyden)= 0.12320E-01
rms(prec ) = 0.23134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
2.6853 2.6105 0.9537 1.1419 1.1419 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2880.20683046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40224237
PAW double counting = 5742.19038615 -5680.74876333
entropy T*S EENTRO = 0.01796717
eigenvalues EBANDS = -564.91793125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34157205 eV
energy without entropy = -90.35953923 energy(sigma->0) = -90.34756111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3000003E-02 (-0.1106875E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0435911 magnetization
Broyden mixing:
rms(total) = 0.80540E-02 rms(broyden)= 0.80534E-02
rms(prec ) = 0.15217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
3.5899 2.4694 2.1343 0.9301 1.0887 1.0887 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2881.03434657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38002207
PAW double counting = 5720.19535063 -5658.74823647
entropy T*S EENTRO = 0.01784197
eigenvalues EBANDS = -564.07656098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34457206 eV
energy without entropy = -90.36241403 energy(sigma->0) = -90.35051938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3082409E-02 (-0.1697172E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0417368 magnetization
Broyden mixing:
rms(total) = 0.59780E-02 rms(broyden)= 0.59741E-02
rms(prec ) = 0.95340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7379
4.4045 2.4746 2.4489 1.1510 1.1510 1.0631 0.8903 1.0290 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2882.60620129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42169326
PAW double counting = 5734.68183970 -5673.23635640
entropy T*S EENTRO = 0.01773531
eigenvalues EBANDS = -562.54772234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34765447 eV
energy without entropy = -90.36538977 energy(sigma->0) = -90.35356624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.2603384E-02 (-0.6143802E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0409789 magnetization
Broyden mixing:
rms(total) = 0.39464E-02 rms(broyden)= 0.39445E-02
rms(prec ) = 0.58101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7617
5.2105 2.6857 2.2572 1.0616 1.0616 1.4100 1.0910 1.0910 0.9109 0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2883.06669572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43024985
PAW double counting = 5737.52919254 -5676.08633295
entropy T*S EENTRO = 0.01775773
eigenvalues EBANDS = -562.09578661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35025785 eV
energy without entropy = -90.36801558 energy(sigma->0) = -90.35617709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9727506E-03 (-0.3936344E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0422426 magnetization
Broyden mixing:
rms(total) = 0.33655E-02 rms(broyden)= 0.33635E-02
rms(prec ) = 0.47444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8187
5.6918 2.8688 2.5707 1.6859 1.1323 1.1323 1.0439 1.0439 0.8959 0.9701
0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2882.99490996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41865049
PAW double counting = 5732.94123372 -5671.49507114
entropy T*S EENTRO = 0.01775932
eigenvalues EBANDS = -562.16025033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35123060 eV
energy without entropy = -90.36898992 energy(sigma->0) = -90.35715037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.9730869E-03 (-0.1670373E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0426480 magnetization
Broyden mixing:
rms(total) = 0.19765E-02 rms(broyden)= 0.19758E-02
rms(prec ) = 0.26451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8238
6.2795 2.9723 2.5062 2.0080 0.9973 0.9973 1.1114 1.1114 1.1058 0.9544
0.9544 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2883.06991183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41776044
PAW double counting = 5734.12318197 -5672.67677341
entropy T*S EENTRO = 0.01773731
eigenvalues EBANDS = -562.08555546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35220369 eV
energy without entropy = -90.36994100 energy(sigma->0) = -90.35811612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2322500E-03 (-0.7360089E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0424091 magnetization
Broyden mixing:
rms(total) = 0.11955E-02 rms(broyden)= 0.11945E-02
rms(prec ) = 0.16157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
6.8417 3.6212 2.5644 2.2230 1.4524 1.0905 1.0905 0.9240 0.9240 1.1228
1.1228 0.9787 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2883.04540834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41594149
PAW double counting = 5734.39973575 -5672.95322988
entropy T*S EENTRO = 0.01772301
eigenvalues EBANDS = -562.10855526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35243594 eV
energy without entropy = -90.37015894 energy(sigma->0) = -90.35834361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.2138582E-03 (-0.2258774E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0422665 magnetization
Broyden mixing:
rms(total) = 0.46359E-03 rms(broyden)= 0.46336E-03
rms(prec ) = 0.65640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9433
7.3640 3.9651 2.6491 2.3310 1.7580 0.9856 0.9856 1.1283 1.1283 1.0604
1.0604 0.9630 0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2883.03716075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41557339
PAW double counting = 5735.03448020 -5673.58804983
entropy T*S EENTRO = 0.01771276
eigenvalues EBANDS = -562.11656287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35264980 eV
energy without entropy = -90.37036255 energy(sigma->0) = -90.35855405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7702764E-04 (-0.1253390E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0421300 magnetization
Broyden mixing:
rms(total) = 0.36950E-03 rms(broyden)= 0.36927E-03
rms(prec ) = 0.48280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9576
7.6178 4.1895 2.7284 2.2431 1.0098 1.0098 1.2617 1.2617 1.4686 1.4686
1.1575 1.1575 0.9000 0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2883.03972636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41626995
PAW double counting = 5735.60269919 -5674.15657793
entropy T*S EENTRO = 0.01771461
eigenvalues EBANDS = -562.11446357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35272682 eV
energy without entropy = -90.37044143 energy(sigma->0) = -90.35863169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3634659E-04 (-0.4507863E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0421078 magnetization
Broyden mixing:
rms(total) = 0.34617E-03 rms(broyden)= 0.34613E-03
rms(prec ) = 0.42897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9803
7.7237 4.4332 2.5766 2.5766 2.3209 1.7762 0.9985 0.9985 1.1840 1.1840
1.0553 1.0553 0.9233 0.9233 0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2883.03363008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41602760
PAW double counting = 5735.42501752 -5673.97914352
entropy T*S EENTRO = 0.01772179
eigenvalues EBANDS = -562.12011378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35276317 eV
energy without entropy = -90.37048496 energy(sigma->0) = -90.35867043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1453049E-04 (-0.3262712E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0421431 magnetization
Broyden mixing:
rms(total) = 0.32776E-03 rms(broyden)= 0.32771E-03
rms(prec ) = 0.40472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9485
7.7645 4.7012 2.7041 2.7041 1.8341 1.8341 1.2389 1.2389 1.0223 1.0223
1.1082 1.1082 1.0377 1.0377 0.9347 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2883.02395141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41549262
PAW double counting = 5734.91678343 -5673.47085680
entropy T*S EENTRO = 0.01772242
eigenvalues EBANDS = -562.12932526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35277770 eV
energy without entropy = -90.37050012 energy(sigma->0) = -90.35868517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1280600E-05 (-0.1995480E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0421431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.28620611
-Hartree energ DENC = -2883.01971796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41528119
PAW double counting = 5734.69394182 -5673.24786107
entropy T*S EENTRO = 0.01771868
eigenvalues EBANDS = -562.13349893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35277898 eV
energy without entropy = -90.37049766 energy(sigma->0) = -90.35868521
--------------------------------------------------------------------------------------------------------
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 -79.6333 2 -79.6306 3 -79.6908 4 -79.6715 5 -93.1411
6 -93.0619 7 -93.0007 8 -92.6771 9 -39.6849 10 -39.6650
11 -39.5939 12 -39.5871 13 -39.5651 14 -39.6592 15 -39.5867
16 -39.6103 17 -39.7321 18 -43.9117
E-fermi : -5.7431 XC(G=0): -2.6445 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2235 2.00000
2 -23.9815 2.00000
3 -23.6387 2.00000
4 -23.3156 2.00000
5 -14.0413 2.00000
6 -13.4373 2.00000
7 -12.5859 2.00000
8 -11.5422 2.00000
9 -10.4934 2.00000
10 -9.8596 2.00000
11 -9.4396 2.00000
12 -9.3241 2.00000
13 -8.9371 2.00000
14 -8.5683 2.00000
15 -8.5067 2.00000
16 -8.1865 2.00000
17 -7.8204 2.00000
18 -7.5716 2.00000
19 -7.1115 2.00000
20 -6.9010 2.00000
21 -6.8379 2.00000
22 -6.4208 2.00002
23 -6.2790 2.00100
24 -6.1291 2.01992
25 -5.9031 1.98016
26 -0.0263 0.00000
27 0.0870 0.00000
28 0.5805 0.00000
29 0.6413 0.00000
30 0.7112 0.00000
31 1.1888 0.00000
32 1.3562 0.00000
33 1.5231 0.00000
34 1.5921 0.00000
35 1.7896 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2240 2.00000
2 -23.9820 2.00000
3 -23.6391 2.00000
4 -23.3161 2.00000
5 -14.0416 2.00000
6 -13.4375 2.00000
7 -12.5864 2.00000
8 -11.5427 2.00000
9 -10.4928 2.00000
10 -9.8600 2.00000
11 -9.4410 2.00000
12 -9.3252 2.00000
13 -8.9371 2.00000
14 -8.5687 2.00000
15 -8.5063 2.00000
16 -8.1867 2.00000
17 -7.8215 2.00000
18 -7.5720 2.00000
19 -7.1138 2.00000
20 -6.9023 2.00000
21 -6.8392 2.00000
22 -6.4221 2.00002
23 -6.2806 2.00096
24 -6.1242 2.02143
25 -5.9076 1.99125
26 0.0281 0.00000
27 0.1836 0.00000
28 0.5295 0.00000
29 0.6985 0.00000
30 0.7407 0.00000
31 0.9630 0.00000
32 1.3013 0.00000
33 1.4613 0.00000
34 1.6424 0.00000
35 1.7441 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2241 2.00000
2 -23.9820 2.00000
3 -23.6391 2.00000
4 -23.3161 2.00000
5 -14.0408 2.00000
6 -13.4373 2.00000
7 -12.5886 2.00000
8 -11.5429 2.00000
9 -10.4900 2.00000
10 -9.8591 2.00000
11 -9.4394 2.00000
12 -9.3291 2.00000
13 -8.9365 2.00000
14 -8.5685 2.00000
15 -8.5110 2.00000
16 -8.1879 2.00000
17 -7.8229 2.00000
18 -7.5709 2.00000
19 -7.1123 2.00000
20 -6.8991 2.00000
21 -6.8350 2.00000
22 -6.4265 2.00002
23 -6.2780 2.00103
24 -6.1295 2.01980
25 -5.8973 1.96446
26 -0.0453 0.00000
27 0.1319 0.00000
28 0.4953 0.00000
29 0.6475 0.00000
30 0.9854 0.00000
31 1.0089 0.00000
32 1.1243 0.00000
33 1.5310 0.00000
34 1.5998 0.00000
35 1.6612 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2241 2.00000
2 -23.9820 2.00000
3 -23.6391 2.00000
4 -23.3160 2.00000
5 -14.0416 2.00000
6 -13.4374 2.00000
7 -12.5864 2.00000
8 -11.5429 2.00000
9 -10.4932 2.00000
10 -9.8604 2.00000
11 -9.4410 2.00000
12 -9.3239 2.00000
13 -8.9373 2.00000
14 -8.5681 2.00000
15 -8.5071 2.00000
16 -8.1869 2.00000
17 -7.8216 2.00000
18 -7.5724 2.00000
19 -7.1140 2.00000
20 -6.8989 2.00000
21 -6.8390 2.00000
22 -6.4223 2.00002
23 -6.2799 2.00098
24 -6.1298 2.01970
25 -5.9044 1.98341
26 0.0381 0.00000
27 0.1711 0.00000
28 0.4909 0.00000
29 0.6924 0.00000
30 0.7171 0.00000
31 1.0619 0.00000
32 1.2555 0.00000
33 1.4684 0.00000
34 1.6317 0.00000
35 1.6975 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2239 2.00000
2 -23.9820 2.00000
3 -23.6392 2.00000
4 -23.3160 2.00000
5 -14.0408 2.00000
6 -13.4373 2.00000
7 -12.5886 2.00000
8 -11.5427 2.00000
9 -10.4891 2.00000
10 -9.8590 2.00000
11 -9.4404 2.00000
12 -9.3299 2.00000
13 -8.9359 2.00000
14 -8.5683 2.00000
15 -8.5102 2.00000
16 -8.1875 2.00000
17 -7.8234 2.00000
18 -7.5706 2.00000
19 -7.1134 2.00000
20 -6.9001 2.00000
21 -6.8355 2.00000
22 -6.4270 2.00001
23 -6.2791 2.00100
24 -6.1236 2.02162
25 -5.9013 1.97538
26 -0.0125 0.00000
27 0.2086 0.00000
28 0.5815 0.00000
29 0.6514 0.00000
30 0.8405 0.00000
31 1.0825 0.00000
32 1.1904 0.00000
33 1.3380 0.00000
34 1.5226 0.00000
35 1.6122 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2238 2.00000
2 -23.9820 2.00000
3 -23.6391 2.00000
4 -23.3162 2.00000
5 -14.0409 2.00000
6 -13.4371 2.00000
7 -12.5886 2.00000
8 -11.5431 2.00000
9 -10.4895 2.00000
10 -9.8596 2.00000
11 -9.4404 2.00000
12 -9.3286 2.00000
13 -8.9361 2.00000
14 -8.5676 2.00000
15 -8.5110 2.00000
16 -8.1877 2.00000
17 -7.8235 2.00000
18 -7.5711 2.00000
19 -7.1135 2.00000
20 -6.8965 2.00000
21 -6.8353 2.00000
22 -6.4273 2.00001
23 -6.2784 2.00102
24 -6.1293 2.01985
25 -5.8974 1.96487
26 0.0162 0.00000
27 0.1889 0.00000
28 0.4654 0.00000
29 0.6918 0.00000
30 0.8426 0.00000
31 1.0344 0.00000
32 1.2009 0.00000
33 1.4324 0.00000
34 1.5319 0.00000
35 1.6983 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2240 2.00000
2 -23.9820 2.00000
3 -23.6390 2.00000
4 -23.3161 2.00000
5 -14.0416 2.00000
6 -13.4374 2.00000
7 -12.5865 2.00000
8 -11.5429 2.00000
9 -10.4923 2.00000
10 -9.8602 2.00000
11 -9.4419 2.00000
12 -9.3245 2.00000
13 -8.9367 2.00000
14 -8.5680 2.00000
15 -8.5061 2.00000
16 -8.1866 2.00000
17 -7.8222 2.00000
18 -7.5722 2.00000
19 -7.1156 2.00000
20 -6.8997 2.00000
21 -6.8393 2.00000
22 -6.4229 2.00002
23 -6.2808 2.00096
24 -6.1241 2.02148
25 -5.9081 1.99228
26 0.0548 0.00000
27 0.2615 0.00000
28 0.5872 0.00000
29 0.6387 0.00000
30 0.8469 0.00000
31 0.9748 0.00000
32 1.2127 0.00000
33 1.3341 0.00000
34 1.4821 0.00000
35 1.6819 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2237 2.00000
2 -23.9815 2.00000
3 -23.6386 2.00000
4 -23.3157 2.00000
5 -14.0407 2.00000
6 -13.4370 2.00000
7 -12.5884 2.00000
8 -11.5425 2.00000
9 -10.4884 2.00000
10 -9.8591 2.00000
11 -9.4411 2.00000
12 -9.3290 2.00000
13 -8.9352 2.00000
14 -8.5671 2.00000
15 -8.5096 2.00000
16 -8.1871 2.00000
17 -7.8236 2.00000
18 -7.5701 2.00000
19 -7.1147 2.00000
20 -6.8971 2.00000
21 -6.8347 2.00000
22 -6.4274 2.00001
23 -6.2788 2.00101
24 -6.1231 2.02179
25 -5.9010 1.97452
26 0.0372 0.00000
27 0.2534 0.00000
28 0.5648 0.00000
29 0.6066 0.00000
30 0.9401 0.00000
31 1.1268 0.00000
32 1.1925 0.00000
33 1.3441 0.00000
34 1.4977 0.00000
35 1.6648 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
13.669 -16.748 -0.048 -0.022 0.006 0.061 0.027 -0.007
-16.748 20.550 0.061 0.028 -0.008 -0.077 -0.035 0.010
-0.048 0.061 -10.243 0.011 -0.037 12.651 -0.015 0.049
-0.022 0.028 0.011 -10.241 0.060 -0.015 12.649 -0.080
0.006 -0.008 -0.037 0.060 -10.332 0.049 -0.080 12.771
0.061 -0.077 12.651 -0.015 0.049 -15.545 0.020 -0.066
0.027 -0.035 -0.015 12.649 -0.080 0.020 -15.543 0.107
-0.007 0.010 0.049 -0.080 12.771 -0.066 0.107 -15.706
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.168 0.074 -0.020 0.068 0.030 -0.008
0.569 0.140 0.157 0.071 -0.019 0.031 0.014 -0.004
0.168 0.157 2.273 -0.022 0.071 0.285 -0.015 0.050
0.074 0.071 -0.022 2.285 -0.119 -0.015 0.285 -0.083
-0.020 -0.019 0.071 -0.119 2.447 0.050 -0.083 0.407
0.068 0.031 0.285 -0.015 0.050 0.040 -0.005 0.014
0.030 0.014 -0.015 0.285 -0.083 -0.005 0.041 -0.023
-0.008 -0.004 0.050 -0.083 0.407 0.014 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.28173 1072.88651 -129.32067 -56.24029 -38.18759 -589.03947
Hartree 731.79398 1463.26720 687.97186 -60.10178 -26.40072 -434.44684
E(xc) -204.32560 -203.36457 -204.44721 0.10375 0.02208 -0.26519
Local -1286.89494 -3080.06075 -1154.44646 124.90839 65.71799 1015.04483
n-local 17.26162 16.59628 15.97725 0.28817 -0.48347 -0.16939
augment 7.57731 5.97097 8.22367 -0.64344 -0.03078 0.24457
Kinetic 755.11946 714.03078 766.07366 -8.36590 -1.05245 8.03341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2168504 -3.1405148 -2.4348497 -0.0511045 -0.4149256 -0.5980724
in kB -5.1539649 -5.0316616 -3.9010611 -0.0818784 -0.6647844 -0.9582180
external PRESSURE = -4.6955625 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.191E+03 0.632E+02 0.382E+02 -.210E+03 -.721E+02 -.241E+01 0.198E+02 0.891E+01 -.700E-04 -.670E-03 0.150E-03
-.549E+02 -.426E+02 0.136E+03 0.479E+02 0.387E+02 -.149E+03 0.702E+01 0.397E+01 0.132E+02 0.352E-03 0.177E-03 -.134E-03
0.163E+02 0.528E+02 -.138E+03 -.238E+01 -.543E+02 0.147E+03 -.140E+02 0.136E+01 -.871E+01 -.576E-04 -.259E-03 0.325E-03
0.101E+03 -.144E+03 0.395E+02 -.122E+03 0.136E+03 -.679E+02 0.214E+02 0.837E+01 0.284E+02 -.252E-03 0.538E-03 0.601E-04
0.118E+03 0.134E+03 -.574E+01 -.120E+03 -.136E+03 0.546E+01 0.251E+01 0.215E+01 0.295E+00 -.357E-03 -.339E-03 0.215E-03
-.165E+03 0.629E+02 0.229E+02 0.168E+03 -.636E+02 -.226E+02 -.362E+01 0.726E+00 -.245E+00 0.581E-03 -.575E-03 0.211E-03
0.852E+02 -.350E+02 -.151E+03 -.867E+02 0.368E+02 0.154E+03 0.150E+01 -.187E+01 -.267E+01 -.993E-04 0.409E-03 -.664E-04
-.282E+02 -.144E+03 0.466E+02 0.278E+02 0.148E+03 -.469E+02 0.350E+00 -.374E+01 0.268E+00 -.252E-04 0.911E-03 0.269E-04
0.113E+02 0.423E+02 -.265E+02 -.115E+02 -.448E+02 0.283E+02 0.126E+00 0.258E+01 -.181E+01 -.369E-04 -.766E-04 0.240E-04
0.446E+02 0.136E+02 0.277E+02 -.470E+02 -.134E+02 -.296E+02 0.244E+01 -.162E+00 0.198E+01 -.487E-04 -.496E-04 0.304E-04
-.335E+02 0.258E+02 0.345E+02 0.350E+02 -.274E+02 -.369E+02 -.153E+01 0.154E+01 0.236E+01 0.850E-04 -.117E-03 -.511E-04
-.430E+02 0.174E+01 -.308E+02 0.448E+02 -.127E+01 0.332E+02 -.184E+01 -.480E+00 -.248E+01 0.110E-03 -.383E-04 0.892E-04
0.485E+02 0.710E+00 -.204E+02 -.516E+02 -.116E+01 0.209E+02 0.312E+01 0.354E+00 -.462E+00 -.554E-04 -.307E-05 0.267E-04
-.118E+02 -.145E+02 -.471E+02 0.134E+02 0.153E+02 0.498E+02 -.156E+01 -.747E+00 -.264E+01 0.138E-04 0.386E-04 0.564E-04
0.286E+02 -.253E+02 0.242E+02 -.316E+02 0.261E+02 -.247E+02 0.305E+01 -.779E+00 0.443E+00 -.307E-04 0.111E-03 0.518E-06
-.242E+02 -.259E+02 0.309E+02 0.261E+02 0.273E+02 -.332E+02 -.179E+01 -.128E+01 0.225E+01 0.288E-04 0.113E-03 -.456E-04
-.247E+02 -.290E+02 -.244E+02 0.257E+02 0.301E+02 0.272E+02 -.975E+00 -.105E+01 -.268E+01 0.426E-05 0.113E-03 0.536E-04
-.419E+02 -.881E+02 -.166E+02 0.462E+02 0.940E+02 0.175E+02 -.459E+01 -.648E+01 -.928E+00 -.172E-03 -.153E-03 -.195E-04
-----------------------------------------------------------------------------------------------
-.916E+01 -.242E+02 -.354E+02 0.142E-13 -.995E-13 -.355E-14 0.915E+01 0.242E+02 0.354E+02 -.298E-04 0.129E-03 0.952E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67968 2.36104 4.75153 0.010317 0.068729 0.021082
5.44323 4.74908 3.74111 -0.018386 -0.029762 -0.005212
3.33726 3.76913 6.60656 -0.065766 -0.117054 -0.026226
2.81049 6.34707 6.01447 0.275406 0.706257 -0.055190
3.29263 2.44754 5.63048 0.034994 0.015201 0.013391
5.95748 3.30747 4.32101 0.001986 -0.007116 -0.021413
2.67388 5.16849 7.15248 -0.057176 -0.072309 0.169788
5.28815 6.38595 3.80270 -0.030696 -0.025288 -0.051866
3.22888 1.22753 6.48261 -0.017641 0.021999 -0.019436
2.12989 2.52660 4.69665 0.042558 0.007419 0.053613
6.66895 2.59342 3.23020 0.008640 -0.010755 0.017313
6.83580 3.53845 5.50716 -0.038397 -0.013274 -0.028901
1.21389 4.98283 7.37350 0.035398 -0.098233 0.029718
3.40826 5.53356 8.39489 -0.020457 0.030218 0.023275
3.86830 6.76622 3.58025 0.022035 0.007829 -0.059816
6.13468 6.98742 2.74201 0.104684 0.049530 -0.087831
5.74490 6.90311 5.12830 0.001088 0.023422 0.054121
3.38450 7.13027 6.15468 -0.288587 -0.556813 -0.026408
-----------------------------------------------------------------------------------
total drift: -0.004335 -0.021301 0.009855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3527789807 eV
energy without entropy= -90.3704976593 energy(sigma->0) = -90.35868521
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.968 0.005 4.212
2 1.232 2.981 0.005 4.217
3 1.235 2.977 0.005 4.217
4 1.243 2.949 0.010 4.202
5 0.671 0.954 0.305 1.930
6 0.671 0.956 0.307 1.934
7 0.673 0.966 0.305 1.944
8 0.687 0.981 0.206 1.875
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.548
User time (sec): 161.736
System time (sec): 0.812
Elapsed time (sec): 162.662
Maximum memory used (kb): 887436.
Average memory used (kb): N/A
Minor page faults: 174280
Major page faults: 0
Voluntary context switches: 2754