./iterations/neb0_image01_iter263_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:46:50
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 0.462 0.260 0.480- 5 1.64 6 1.64
2 0.554 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.369 0.684- 5 1.64 7 1.65
4 0.272 0.632 0.621- 18 0.97 7 1.65
5 0.327 0.249 0.572- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.595 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.540 0.642 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.332 0.119 0.644- 5 1.48
10 0.208 0.258 0.483- 5 1.49
11 0.662 0.251 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.746- 7 1.48
14 0.321 0.547 0.861- 7 1.49
15 0.408 0.682 0.305- 8 1.49
16 0.650 0.706 0.281- 8 1.49
17 0.552 0.687 0.501- 8 1.50
18 0.359 0.676 0.616- 4 0.97
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)
0.462229540 0.259774690 0.479887680
0.554499720 0.478109230 0.349602940
0.321760420 0.368915390 0.684000110
0.272227140 0.631651920 0.621205530
0.327348530 0.249097380 0.572056400
0.595316230 0.339034990 0.426326750
0.254077370 0.511243730 0.732745000
0.540467160 0.641883770 0.358649040
0.332306250 0.119271180 0.643882850
0.208323480 0.257718030 0.483162580
0.662170660 0.251311020 0.327126680
0.682912680 0.371829670 0.542399990
0.107346270 0.494251220 0.746135750
0.320614410 0.547046470 0.861016820
0.407703020 0.682268580 0.304759280
0.650209840 0.705649950 0.280823910
0.551968040 0.687389130 0.501216530
0.358605150 0.676071330 0.616060060
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)
0.46222954 0.25977469 0.47988768
0.55449972 0.47810923 0.34960294
0.32176042 0.36891539 0.68400011
0.27222714 0.63165192 0.62120553
0.32734853 0.24909738 0.57205640
0.59531623 0.33903499 0.42632675
0.25407737 0.51124373 0.73274500
0.54046716 0.64188377 0.35864904
0.33230625 0.11927118 0.64388285
0.20832348 0.25771803 0.48316258
0.66217066 0.25131102 0.32712668
0.68291268 0.37182967 0.54239999
0.10734627 0.49425122 0.74613575
0.32061441 0.54704647 0.86101682
0.40770302 0.68226858 0.30475928
0.65020984 0.70564995 0.28082391
0.55196804 0.68738913 0.50121653
0.35860515 0.67607133 0.61606006
position of ions in cartesian coordinates (Angst):
4.62229540 2.59774690 4.79887680
5.54499720 4.78109230 3.49602940
3.21760420 3.68915390 6.84000110
2.72227140 6.31651920 6.21205530
3.27348530 2.49097380 5.72056400
5.95316230 3.39034990 4.26326750
2.54077370 5.11243730 7.32745000
5.40467160 6.41883770 3.58649040
3.32306250 1.19271180 6.43882850
2.08323480 2.57718030 4.83162580
6.62170660 2.51311020 3.27126680
6.82912680 3.71829670 5.42399990
1.07346270 4.94251220 7.46135750
3.20614410 5.47046470 8.61016820
4.07703020 6.82268580 3.04759280
6.50209840 7.05649950 2.80823910
5.51968040 6.87389130 5.01216530
3.58605150 6.76071330 6.16060060
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3628503E+03 (-0.1433138E+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 = 838.25060739
-Hartree energ DENC = -2632.57038203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85856273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00963197
eigenvalues EBANDS = -275.42294341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.85029464 eV
energy without entropy = 362.84066267 energy(sigma->0) = 362.84708398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3588738E+03 (-0.3447422E+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 = 838.25060739
-Hartree energ DENC = -2632.57038203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85856273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00163453
eigenvalues EBANDS = -634.28872913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.97651148 eV
energy without entropy = 3.97487695 energy(sigma->0) = 3.97596664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9945336E+02 (-0.9909803E+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 = 838.25060739
-Hartree energ DENC = -2632.57038203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85856273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02215247
eigenvalues EBANDS = -733.76261099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47685244 eV
energy without entropy = -95.49900491 energy(sigma->0) = -95.48423659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4763841E+01 (-0.4750856E+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 = 838.25060739
-Hartree energ DENC = -2632.57038203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85856273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03086409
eigenvalues EBANDS = -738.53516381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24069364 eV
energy without entropy = -100.27155773 energy(sigma->0) = -100.25098167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9296390E-01 (-0.9292566E-01)
number of electron 50.0000153 magnetization
augmentation part 2.6707647 magnetization
Broyden mixing:
rms(total) = 0.22232E+01 rms(broyden)= 0.22222E+01
rms(prec ) = 0.27333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2632.57038203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85856273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03042848
eigenvalues EBANDS = -738.62769210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33365754 eV
energy without entropy = -100.36408602 energy(sigma->0) = -100.34380037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8628234E+01 (-0.3093298E+01)
number of electron 50.0000129 magnetization
augmentation part 2.1076741 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2735.60832744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63026472
PAW double counting = 3107.46657651 -3045.88045816
entropy T*S EENTRO = 0.01997053
eigenvalues EBANDS = -632.21920794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70542320 eV
energy without entropy = -91.72539373 energy(sigma->0) = -91.71208004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8110252E+00 (-0.1831871E+00)
number of electron 50.0000127 magnetization
augmentation part 2.0207836 magnetization
Broyden mixing:
rms(total) = 0.48425E+00 rms(broyden)= 0.48418E+00
rms(prec ) = 0.58987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
1.1405 1.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2761.73571858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71995183
PAW double counting = 4736.17642205 -4674.69966326
entropy T*S EENTRO = 0.01851431
eigenvalues EBANDS = -607.25966297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89439804 eV
energy without entropy = -90.91291234 energy(sigma->0) = -90.90056947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3788277E+00 (-0.5556313E-01)
number of electron 50.0000128 magnetization
augmentation part 2.0442062 magnetization
Broyden mixing:
rms(total) = 0.16807E+00 rms(broyden)= 0.16805E+00
rms(prec ) = 0.22780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2071 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2776.62089438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95787122
PAW double counting = 5451.38668624 -5389.91088641
entropy T*S EENTRO = 0.01764020
eigenvalues EBANDS = -593.23174580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51557035 eV
energy without entropy = -90.53321055 energy(sigma->0) = -90.52145042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8391696E-01 (-0.1354932E-01)
number of electron 50.0000128 magnetization
augmentation part 2.0473662 magnetization
Broyden mixing:
rms(total) = 0.42610E-01 rms(broyden)= 0.42587E-01
rms(prec ) = 0.84103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
2.3791 1.1079 1.1079 1.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2792.57890083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99283200
PAW double counting = 5763.91957817 -5702.49959859
entropy T*S EENTRO = 0.01708903
eigenvalues EBANDS = -578.16841175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43165339 eV
energy without entropy = -90.44874242 energy(sigma->0) = -90.43734973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4880274E-02 (-0.4552432E-02)
number of electron 50.0000127 magnetization
augmentation part 2.0363229 magnetization
Broyden mixing:
rms(total) = 0.31621E-01 rms(broyden)= 0.31607E-01
rms(prec ) = 0.53474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
2.2876 2.2876 0.9100 1.1171 1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2801.26830016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36162329
PAW double counting = 5801.10745662 -5739.70116298
entropy T*S EENTRO = 0.01690258
eigenvalues EBANDS = -569.82905105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42677311 eV
energy without entropy = -90.44367570 energy(sigma->0) = -90.43240731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3786274E-02 (-0.6486008E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0385827 magnetization
Broyden mixing:
rms(total) = 0.13853E-01 rms(broyden)= 0.13851E-01
rms(prec ) = 0.32101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
2.6742 1.9550 1.0400 1.1551 1.2326 1.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2802.18399801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31113561
PAW double counting = 5749.20617215 -5687.76705162
entropy T*S EENTRO = 0.01659079
eigenvalues EBANDS = -568.89916689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43055939 eV
energy without entropy = -90.44715018 energy(sigma->0) = -90.43608965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3594114E-02 (-0.7175880E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0433504 magnetization
Broyden mixing:
rms(total) = 0.13125E-01 rms(broyden)= 0.13114E-01
rms(prec ) = 0.23136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.6075 2.6075 0.9527 1.1235 1.1235 1.0948 1.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2804.51181518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37793127
PAW double counting = 5746.12520900 -5684.67267451
entropy T*S EENTRO = 0.01618798
eigenvalues EBANDS = -566.65475064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43415350 eV
energy without entropy = -90.45034148 energy(sigma->0) = -90.43954949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2590916E-02 (-0.1637756E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0417560 magnetization
Broyden mixing:
rms(total) = 0.74518E-02 rms(broyden)= 0.74504E-02
rms(prec ) = 0.14479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
3.3165 2.5638 2.0167 0.9286 1.0878 1.0878 1.0890 1.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2805.42399718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36880758
PAW double counting = 5728.69985679 -5667.24591008
entropy T*S EENTRO = 0.01622988
eigenvalues EBANDS = -565.73749000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43674442 eV
energy without entropy = -90.45297430 energy(sigma->0) = -90.44215438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3022110E-02 (-0.1301428E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0405135 magnetization
Broyden mixing:
rms(total) = 0.58625E-02 rms(broyden)= 0.58595E-02
rms(prec ) = 0.91992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
4.4288 2.4753 2.3566 1.1385 1.1385 1.0536 0.9021 0.9830 0.9830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2806.81226085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40145082
PAW double counting = 5737.70588480 -5676.25237831
entropy T*S EENTRO = 0.01612547
eigenvalues EBANDS = -564.38434705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43976653 eV
energy without entropy = -90.45589200 energy(sigma->0) = -90.44514169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1960006E-02 (-0.3747325E-04)
number of electron 50.0000127 magnetization
augmentation part 2.0393985 magnetization
Broyden mixing:
rms(total) = 0.46579E-02 rms(broyden)= 0.46567E-02
rms(prec ) = 0.68277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7771
5.1748 2.6361 2.3850 1.4540 1.0709 1.0709 1.0737 1.0737 0.9158 0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2807.34627027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41658992
PAW double counting = 5742.76037181 -5681.31010809
entropy T*S EENTRO = 0.01602307
eigenvalues EBANDS = -563.86409156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44172653 eV
energy without entropy = -90.45774960 energy(sigma->0) = -90.44706756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1478213E-02 (-0.8353565E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0414101 magnetization
Broyden mixing:
rms(total) = 0.35359E-02 rms(broyden)= 0.35315E-02
rms(prec ) = 0.48916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8880
6.1276 3.0375 2.5671 1.8551 1.0189 1.0189 1.1312 1.1312 1.0623 0.9417
0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2807.26527469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40108894
PAW double counting = 5737.17995495 -5675.72510636
entropy T*S EENTRO = 0.01596355
eigenvalues EBANDS = -563.93558972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44320475 eV
energy without entropy = -90.45916829 energy(sigma->0) = -90.44852593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7091953E-03 (-0.1240906E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0414417 magnetization
Broyden mixing:
rms(total) = 0.26927E-02 rms(broyden)= 0.26925E-02
rms(prec ) = 0.34028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8751
6.5198 3.1158 2.5023 2.1442 1.0336 1.0336 1.1420 1.1420 1.0579 0.8954
0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2807.30782610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39979333
PAW double counting = 5738.66131875 -5677.20654728
entropy T*S EENTRO = 0.01599919
eigenvalues EBANDS = -563.89241042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44391394 eV
energy without entropy = -90.45991313 energy(sigma->0) = -90.44924701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2580614E-03 (-0.1145240E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0411144 magnetization
Broyden mixing:
rms(total) = 0.93974E-03 rms(broyden)= 0.93754E-03
rms(prec ) = 0.12765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9457
6.9995 3.4849 2.4710 2.4710 1.6855 1.0509 1.0509 1.1562 1.1562 1.0058
1.0058 0.8784 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2807.27896933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39778457
PAW double counting = 5739.34369055 -5677.88875325
entropy T*S EENTRO = 0.01601105
eigenvalues EBANDS = -563.91969417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44417200 eV
energy without entropy = -90.46018305 energy(sigma->0) = -90.44950902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.1637260E-03 (-0.3079839E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0407660 magnetization
Broyden mixing:
rms(total) = 0.58094E-03 rms(broyden)= 0.58030E-03
rms(prec ) = 0.74065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9496
7.2502 4.0818 2.7074 2.2658 1.8357 1.0327 1.0327 1.1314 1.1314 1.0822
1.0822 0.9625 0.8491 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2807.30050703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39969038
PAW double counting = 5741.13870338 -5679.68439240
entropy T*S EENTRO = 0.01600100
eigenvalues EBANDS = -563.89958963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44433573 eV
energy without entropy = -90.46033673 energy(sigma->0) = -90.44966939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2982300E-04 (-0.5287402E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0406895 magnetization
Broyden mixing:
rms(total) = 0.75881E-03 rms(broyden)= 0.75873E-03
rms(prec ) = 0.93044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9358
7.5218 4.1731 2.5954 1.9909 1.9909 1.0612 1.0612 1.4240 1.1954 1.1954
1.1252 1.1252 0.8748 0.8514 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2807.30760180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40021992
PAW double counting = 5741.28978425 -5679.83560671
entropy T*S EENTRO = 0.01600951
eigenvalues EBANDS = -563.89292929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44436555 eV
energy without entropy = -90.46037506 energy(sigma->0) = -90.44970205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.2979279E-04 (-0.5007008E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0407169 magnetization
Broyden mixing:
rms(total) = 0.49591E-03 rms(broyden)= 0.49584E-03
rms(prec ) = 0.63245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9533
7.6375 4.5558 2.7504 2.7504 2.1337 1.5180 1.0397 1.0397 1.0771 1.0771
1.0886 1.0886 0.8846 0.8846 0.8947 0.8323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2807.29576152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39975899
PAW double counting = 5740.12348573 -5678.66936870
entropy T*S EENTRO = 0.01600827
eigenvalues EBANDS = -563.90427670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44439534 eV
energy without entropy = -90.46040361 energy(sigma->0) = -90.44973143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1234244E-04 (-0.5006145E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0407953 magnetization
Broyden mixing:
rms(total) = 0.20554E-03 rms(broyden)= 0.20522E-03
rms(prec ) = 0.25852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9108
7.6444 4.6430 2.7564 2.7564 2.0102 1.7291 1.0387 1.0387 1.0534 1.0534
1.1078 1.1078 0.9863 0.9863 0.8796 0.8796 0.8133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2807.28565511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39926225
PAW double counting = 5739.75658048 -5678.30233139
entropy T*S EENTRO = 0.01600096
eigenvalues EBANDS = -563.91402346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44440769 eV
energy without entropy = -90.46040864 energy(sigma->0) = -90.44974134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1651269E-05 (-0.1826554E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0407953 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.25060739
-Hartree energ DENC = -2807.28308292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39902488
PAW double counting = 5739.79557039 -5678.34127424
entropy T*S EENTRO = 0.01599883
eigenvalues EBANDS = -563.91640487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44440934 eV
energy without entropy = -90.46040817 energy(sigma->0) = -90.44974228
--------------------------------------------------------------------------------------------------------
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 -79.6955 2 -79.7223 3 -79.6403 4 -79.6427 5 -93.0822
6 -93.1168 7 -92.9711 8 -92.8798 9 -39.6224 10 -39.6148
11 -39.6582 12 -39.6492 13 -39.6265 14 -39.6264 15 -39.7961
16 -39.8073 17 -39.9389 18 -43.9071
E-fermi : -5.8105 XC(G=0): -2.6579 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2097 2.00000
2 -24.0265 2.00000
3 -23.6810 2.00000
4 -23.3473 2.00000
5 -14.1143 2.00000
6 -13.3781 2.00000
7 -12.6465 2.00000
8 -11.6021 2.00000
9 -10.5966 2.00000
10 -9.7261 2.00000
11 -9.4618 2.00000
12 -9.2715 2.00000
13 -9.0520 2.00000
14 -8.6188 2.00000
15 -8.4572 2.00000
16 -8.2182 2.00000
17 -7.9169 2.00000
18 -7.7390 2.00000
19 -7.1679 2.00000
20 -6.8623 2.00000
21 -6.7274 2.00000
22 -6.5658 2.00000
23 -6.3658 2.00062
24 -6.2209 2.01346
25 -5.9730 1.98638
26 -0.0287 0.00000
27 0.0354 0.00000
28 0.5492 0.00000
29 0.6690 0.00000
30 0.7151 0.00000
31 1.0973 0.00000
32 1.3814 0.00000
33 1.5052 0.00000
34 1.6243 0.00000
35 1.6622 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2103 2.00000
2 -24.0270 2.00000
3 -23.6814 2.00000
4 -23.3477 2.00000
5 -14.1145 2.00000
6 -13.3783 2.00000
7 -12.6471 2.00000
8 -11.6024 2.00000
9 -10.5961 2.00000
10 -9.7260 2.00000
11 -9.4644 2.00000
12 -9.2718 2.00000
13 -9.0517 2.00000
14 -8.6192 2.00000
15 -8.4572 2.00000
16 -8.2178 2.00000
17 -7.9180 2.00000
18 -7.7399 2.00000
19 -7.1702 2.00000
20 -6.8639 2.00000
21 -6.7280 2.00000
22 -6.5669 2.00000
23 -6.3689 2.00057
24 -6.2147 2.01493
25 -5.9787 1.99981
26 0.0285 0.00000
27 0.0958 0.00000
28 0.5794 0.00000
29 0.6810 0.00000
30 0.7818 0.00000
31 0.9460 0.00000
32 1.2391 0.00000
33 1.4324 0.00000
34 1.6496 0.00000
35 1.6877 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2103 2.00000
2 -24.0269 2.00000
3 -23.6814 2.00000
4 -23.3477 2.00000
5 -14.1142 2.00000
6 -13.3782 2.00000
7 -12.6480 2.00000
8 -11.6028 2.00000
9 -10.5944 2.00000
10 -9.7267 2.00000
11 -9.4625 2.00000
12 -9.2728 2.00000
13 -9.0517 2.00000
14 -8.6176 2.00000
15 -8.4607 2.00000
16 -8.2200 2.00000
17 -7.9209 2.00000
18 -7.7387 2.00000
19 -7.1672 2.00000
20 -6.8642 2.00000
21 -6.7314 2.00000
22 -6.5659 2.00000
23 -6.3632 2.00066
24 -6.2219 2.01322
25 -5.9675 1.97223
26 -0.0048 0.00000
27 0.0750 0.00000
28 0.5188 0.00000
29 0.6508 0.00000
30 0.9681 0.00000
31 0.9768 0.00000
32 1.0703 0.00000
33 1.4290 0.00000
34 1.5831 0.00000
35 1.7122 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2103 2.00000
2 -24.0270 2.00000
3 -23.6815 2.00000
4 -23.3476 2.00000
5 -14.1146 2.00000
6 -13.3780 2.00000
7 -12.6471 2.00000
8 -11.6029 2.00000
9 -10.5964 2.00000
10 -9.7268 2.00000
11 -9.4631 2.00000
12 -9.2731 2.00000
13 -9.0503 2.00000
14 -8.6178 2.00000
15 -8.4578 2.00000
16 -8.2195 2.00000
17 -7.9183 2.00000
18 -7.7393 2.00000
19 -7.1705 2.00000
20 -6.8600 2.00000
21 -6.7282 2.00000
22 -6.5647 2.00000
23 -6.3704 2.00055
24 -6.2219 2.01324
25 -5.9735 1.98768
26 0.0229 0.00000
27 0.1183 0.00000
28 0.4915 0.00000
29 0.6585 0.00000
30 0.7810 0.00000
31 1.0205 0.00000
32 1.1572 0.00000
33 1.4217 0.00000
34 1.6110 0.00000
35 1.6877 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2102 2.00000
2 -24.0270 2.00000
3 -23.6815 2.00000
4 -23.3477 2.00000
5 -14.1142 2.00000
6 -13.3781 2.00000
7 -12.6481 2.00000
8 -11.6026 2.00000
9 -10.5938 2.00000
10 -9.7262 2.00000
11 -9.4646 2.00000
12 -9.2726 2.00000
13 -9.0508 2.00000
14 -8.6176 2.00000
15 -8.4605 2.00000
16 -8.2193 2.00000
17 -7.9213 2.00000
18 -7.7388 2.00000
19 -7.1688 2.00000
20 -6.8648 2.00000
21 -6.7309 2.00000
22 -6.5661 2.00000
23 -6.3656 2.00062
24 -6.2151 2.01483
25 -5.9721 1.98422
26 0.0432 0.00000
27 0.1109 0.00000
28 0.5914 0.00000
29 0.7269 0.00000
30 0.8491 0.00000
31 1.0291 0.00000
32 1.2034 0.00000
33 1.2874 0.00000
34 1.4744 0.00000
35 1.5388 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2103 2.00000
2 -24.0269 2.00000
3 -23.6815 2.00000
4 -23.3476 2.00000
5 -14.1143 2.00000
6 -13.3778 2.00000
7 -12.6482 2.00000
8 -11.6029 2.00000
9 -10.5939 2.00000
10 -9.7269 2.00000
11 -9.4631 2.00000
12 -9.2742 2.00000
13 -9.0496 2.00000
14 -8.6161 2.00000
15 -8.4608 2.00000
16 -8.2209 2.00000
17 -7.9217 2.00000
18 -7.7385 2.00000
19 -7.1690 2.00000
20 -6.8608 2.00000
21 -6.7313 2.00000
22 -6.5641 2.00000
23 -6.3671 2.00060
24 -6.2225 2.01311
25 -5.9671 1.97121
26 0.0384 0.00000
27 0.1350 0.00000
28 0.5450 0.00000
29 0.6765 0.00000
30 0.8084 0.00000
31 1.0090 0.00000
32 1.1348 0.00000
33 1.2999 0.00000
34 1.4598 0.00000
35 1.7735 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2101 2.00000
2 -24.0269 2.00000
3 -23.6814 2.00000
4 -23.3477 2.00000
5 -14.1146 2.00000
6 -13.3780 2.00000
7 -12.6471 2.00000
8 -11.6027 2.00000
9 -10.5957 2.00000
10 -9.7263 2.00000
11 -9.4650 2.00000
12 -9.2730 2.00000
13 -9.0495 2.00000
14 -8.6177 2.00000
15 -8.4575 2.00000
16 -8.2187 2.00000
17 -7.9186 2.00000
18 -7.7397 2.00000
19 -7.1722 2.00000
20 -6.8606 2.00000
21 -6.7277 2.00000
22 -6.5651 2.00000
23 -6.3725 2.00052
24 -6.2150 2.01484
25 -5.9783 1.99881
26 0.0414 0.00000
27 0.1935 0.00000
28 0.6207 0.00000
29 0.6633 0.00000
30 0.8034 0.00000
31 0.9950 0.00000
32 1.1881 0.00000
33 1.2770 0.00000
34 1.4051 0.00000
35 1.5900 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2099 2.00000
2 -24.0265 2.00000
3 -23.6810 2.00000
4 -23.3472 2.00000
5 -14.1141 2.00000
6 -13.3777 2.00000
7 -12.6480 2.00000
8 -11.6023 2.00000
9 -10.5930 2.00000
10 -9.7261 2.00000
11 -9.4650 2.00000
12 -9.2736 2.00000
13 -9.0485 2.00000
14 -8.6157 2.00000
15 -8.4602 2.00000
16 -8.2197 2.00000
17 -7.9216 2.00000
18 -7.7380 2.00000
19 -7.1702 2.00000
20 -6.8609 2.00000
21 -6.7304 2.00000
22 -6.5640 2.00000
23 -6.3686 2.00057
24 -6.2150 2.01485
25 -5.9714 1.98248
26 0.0772 0.00000
27 0.1747 0.00000
28 0.5857 0.00000
29 0.6767 0.00000
30 0.9558 0.00000
31 1.0848 0.00000
32 1.1302 0.00000
33 1.2952 0.00000
34 1.4140 0.00000
35 1.5150 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.765 -0.034 -0.019 0.001 0.042 0.024 -0.001
-16.765 20.572 0.043 0.024 -0.002 -0.054 -0.031 0.002
-0.034 0.043 -10.244 0.018 -0.041 12.653 -0.024 0.054
-0.019 0.024 0.018 -10.258 0.067 -0.024 12.672 -0.090
0.001 -0.002 -0.041 0.067 -10.344 0.054 -0.090 12.786
0.042 -0.054 12.653 -0.024 0.054 -15.548 0.032 -0.073
0.024 -0.031 -0.024 12.672 -0.090 0.032 -15.574 0.121
-0.001 0.002 0.054 -0.090 12.786 -0.073 0.121 -15.727
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.116 0.065 -0.005 0.047 0.026 -0.002
0.580 0.140 0.108 0.061 -0.004 0.021 0.012 -0.001
0.116 0.108 2.265 -0.036 0.083 0.275 -0.024 0.056
0.065 0.061 -0.036 2.306 -0.136 -0.024 0.297 -0.092
-0.005 -0.004 0.083 -0.136 2.467 0.056 -0.092 0.411
0.047 0.021 0.275 -0.024 0.056 0.038 -0.007 0.016
0.026 0.012 -0.024 0.297 -0.092 -0.007 0.044 -0.026
-0.002 -0.001 0.056 -0.092 0.411 0.016 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -20.33633 853.46562 5.11928 -28.19644 -89.65110 -595.76604
Hartree 712.38278 1308.74356 786.16357 -40.62572 -50.20413 -425.33313
E(xc) -204.15175 -203.62195 -204.39621 0.10192 -0.08487 -0.33689
Local -1266.65903 -2720.38488 -1384.44241 77.35643 135.32106 1007.42016
n-local 17.14254 16.71719 15.95856 0.37868 -0.46396 -0.19519
augment 6.88264 6.68484 8.12454 -0.59301 0.27304 0.51503
Kinetic 744.20858 728.11554 763.02988 -8.35275 4.54863 13.58735
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9975094 -2.7470119 -2.9097414 0.0691087 -0.2613201 -0.1087033
in kB -4.8025415 -4.4012001 -4.6619217 0.1107243 -0.4186811 -0.1741620
external PRESSURE = -4.6218878 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
-----------------------------------------------------------------------------------------------
-.270E+02 0.160E+03 0.562E+02 0.275E+02 -.174E+03 -.640E+02 -.432E+00 0.137E+02 0.778E+01 -.155E-03 -.658E-03 0.285E-03
-.503E+02 -.341E+02 0.143E+03 0.451E+02 0.287E+02 -.160E+03 0.516E+01 0.543E+01 0.173E+02 0.271E-03 0.259E-03 -.388E-03
0.137E+02 0.634E+02 -.144E+03 -.194E+01 -.672E+02 0.157E+03 -.118E+02 0.391E+01 -.129E+02 -.718E-04 -.262E-03 0.327E-03
0.101E+03 -.158E+03 0.363E+02 -.133E+03 0.164E+03 -.559E+02 0.324E+02 -.559E+01 0.196E+02 -.796E-03 0.768E-03 -.622E-04
0.104E+03 0.136E+03 0.173E+01 -.107E+03 -.139E+03 -.198E+01 0.285E+01 0.242E+01 0.264E+00 -.245E-03 -.236E-03 0.344E-03
-.156E+03 0.665E+02 0.156E+02 0.159E+03 -.674E+02 -.150E+02 -.370E+01 0.846E+00 -.526E+00 0.420E-03 -.500E-03 0.261E-03
0.859E+02 -.350E+02 -.141E+03 -.876E+02 0.367E+02 0.143E+03 0.169E+01 -.178E+01 -.238E+01 -.106E-03 0.448E-03 -.211E-03
-.214E+02 -.144E+03 0.395E+02 0.211E+02 0.148E+03 -.396E+02 0.273E+00 -.313E+01 0.142E+00 -.420E-04 0.765E-03 -.321E-04
0.721E+01 0.450E+02 -.221E+02 -.710E+01 -.478E+02 0.237E+02 -.105E+00 0.279E+01 -.155E+01 -.398E-04 -.928E-04 0.449E-04
0.444E+02 0.137E+02 0.270E+02 -.470E+02 -.135E+02 -.289E+02 0.253E+01 -.176E+00 0.190E+01 -.546E-04 -.516E-04 0.581E-04
-.318E+02 0.307E+02 0.310E+02 0.332E+02 -.326E+02 -.332E+02 -.145E+01 0.190E+01 0.216E+01 0.742E-04 -.120E-03 -.466E-04
-.419E+02 -.841E+00 -.304E+02 0.437E+02 0.151E+01 0.329E+02 -.185E+01 -.680E+00 -.245E+01 0.108E-03 -.302E-04 0.106E-03
0.488E+02 0.554E+00 -.174E+02 -.520E+02 -.919E+00 0.177E+02 0.318E+01 0.351E+00 -.287E+00 -.451E-04 0.261E-04 0.189E-04
-.937E+01 -.144E+02 -.459E+02 0.108E+02 0.151E+02 0.486E+02 -.140E+01 -.751E+00 -.273E+01 0.250E-05 0.490E-04 0.450E-04
0.282E+02 -.240E+02 0.242E+02 -.310E+02 0.249E+02 -.254E+02 0.283E+01 -.842E+00 0.114E+01 -.495E-05 0.917E-04 -.188E-04
-.293E+02 -.264E+02 0.232E+02 0.317E+02 0.278E+02 -.249E+02 -.232E+01 -.134E+01 0.164E+01 0.575E-05 0.989E-04 -.444E-04
-.165E+02 -.288E+02 -.246E+02 0.168E+02 0.297E+02 0.274E+02 -.313E+00 -.924E+00 -.280E+01 -.188E-04 0.108E-03 0.589E-04
-.701E+02 -.616E+02 0.241E+00 0.773E+02 0.655E+02 -.894E+00 -.721E+01 -.392E+01 0.616E+00 -.424E-03 -.969E-04 0.492E-04
-----------------------------------------------------------------------------------------------
-.203E+02 -.122E+02 -.269E+02 0.711E-13 0.284E-13 0.426E-13 0.204E+02 0.122E+02 0.269E+02 -.112E-02 0.567E-03 0.795E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62230 2.59775 4.79888 0.060312 0.026672 -0.040964
5.54500 4.78109 3.49603 -0.014138 0.050661 -0.005729
3.21760 3.68915 6.84000 0.011543 0.099028 0.044627
2.72227 6.31652 6.21206 0.075825 0.064080 -0.022612
3.27349 2.49097 5.72056 -0.045224 -0.032817 0.013242
5.95316 3.39035 4.26327 -0.015486 -0.043308 0.019391
2.54077 5.11244 7.32745 -0.001725 -0.108201 0.014068
5.40467 6.41884 3.58649 -0.010280 -0.009248 -0.007226
3.32306 1.19271 6.43883 0.005798 -0.029956 0.024089
2.08323 2.57718 4.83163 -0.021315 0.007184 -0.033024
6.62171 2.51311 3.27127 0.012137 -0.018114 0.014476
6.82913 3.71830 5.42400 0.010260 -0.010224 0.008032
1.07346 4.94251 7.46136 -0.038507 -0.014188 0.013178
3.20614 5.47046 8.61017 0.002034 -0.012215 0.009422
4.07703 6.82269 3.04759 0.012567 0.016041 -0.004835
6.50210 7.05650 2.80824 0.007737 0.022204 -0.025058
5.51968 6.87389 5.01217 -0.028078 -0.002225 0.016193
3.58605 6.76071 6.16060 -0.023461 -0.005375 -0.037270
-----------------------------------------------------------------------------------
total drift: 0.014634 0.004798 0.001142
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4444093382 eV
energy without entropy= -90.4604081682 energy(sigma->0) = -90.44974228
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.220
2 1.234 2.975 0.005 4.214
3 1.236 2.973 0.005 4.214
4 1.246 2.944 0.011 4.200
5 0.671 0.960 0.311 1.941
6 0.670 0.959 0.310 1.939
7 0.675 0.962 0.299 1.937
8 0.687 0.978 0.205 1.869
9 0.153 0.001 0.000 0.153
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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 156.856
User time (sec): 155.568
System time (sec): 1.288
Elapsed time (sec): 157.019
Maximum memory used (kb): 888696.
Average memory used (kb): N/A
Minor page faults: 179520
Major page faults: 0
Voluntary context switches: 3081