./iterations/neb0_image01_iter88_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 00:34:52
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 0.242 0.473- 6 1.64 5 1.64
2 0.552 0.475 0.367- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.65
4 0.269 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.256 0.325- 6 1.48
12 0.683 0.356 0.551- 6 1.49
13 0.119 0.489 0.747- 7 1.48
14 0.339 0.547 0.847- 7 1.49
15 0.389 0.671 0.344- 8 1.49
16 0.620 0.703 0.274- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.350 0.698 0.619- 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)
0.467671340 0.241901560 0.473266030
0.551707230 0.475462060 0.366824090
0.331537890 0.379866620 0.659272570
0.268972830 0.644499900 0.620225950
0.328256220 0.249306320 0.559936230
0.598302490 0.331792890 0.430161610
0.263054100 0.515113220 0.723224860
0.530910310 0.638386080 0.373237830
0.319818480 0.126023710 0.642772700
0.213367090 0.259614290 0.465629050
0.671277850 0.256484500 0.325143220
0.682516330 0.356316650 0.550576950
0.118900830 0.489135230 0.747274390
0.339323760 0.546866920 0.846864630
0.388722180 0.670601210 0.343951300
0.620443090 0.703362530 0.273503990
0.565414830 0.690161450 0.509833890
0.349889310 0.697622800 0.619358690
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)
0.46767134 0.24190156 0.47326603
0.55170723 0.47546206 0.36682409
0.33153789 0.37986662 0.65927257
0.26897283 0.64449990 0.62022595
0.32825622 0.24930632 0.55993623
0.59830249 0.33179289 0.43016161
0.26305410 0.51511322 0.72322486
0.53091031 0.63838608 0.37323783
0.31981848 0.12602371 0.64277270
0.21336709 0.25961429 0.46562905
0.67127785 0.25648450 0.32514322
0.68251633 0.35631665 0.55057695
0.11890083 0.48913523 0.74727439
0.33932376 0.54686692 0.84686463
0.38872218 0.67060121 0.34395130
0.62044309 0.70336253 0.27350399
0.56541483 0.69016145 0.50983389
0.34988931 0.69762280 0.61935869
position of ions in cartesian coordinates (Angst):
4.67671340 2.41901560 4.73266030
5.51707230 4.75462060 3.66824090
3.31537890 3.79866620 6.59272570
2.68972830 6.44499900 6.20225950
3.28256220 2.49306320 5.59936230
5.98302490 3.31792890 4.30161610
2.63054100 5.15113220 7.23224860
5.30910310 6.38386080 3.73237830
3.19818480 1.26023710 6.42772700
2.13367090 2.59614290 4.65629050
6.71277850 2.56484500 3.25143220
6.82516330 3.56316650 5.50576950
1.18900830 4.89135230 7.47274390
3.39323760 5.46866920 8.46864630
3.88722180 6.70601210 3.43951300
6.20443090 7.03362530 2.73503990
5.65414830 6.90161450 5.09833890
3.49889310 6.97622800 6.19358690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4066 (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) : 0.3667199E+03 (-0.1429918E+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 = 873.89648829
-Hartree energ DENC = -2668.12552347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88856772
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00639062
eigenvalues EBANDS = -271.65801230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.71994760 eV
energy without entropy = 366.72633822 energy(sigma->0) = 366.72207781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632740E+03 (-0.3498929E+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 = 873.89648829
-Hartree energ DENC = -2668.12552347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88856772
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00249596
eigenvalues EBANDS = -634.94086700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44597948 eV
energy without entropy = 3.44348352 energy(sigma->0) = 3.44514750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9924020E+02 (-0.9890029E+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 = 873.89648829
-Hartree energ DENC = -2668.12552347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88856772
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01995692
eigenvalues EBANDS = -734.19853087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.79422343 eV
energy without entropy = -95.81418035 energy(sigma->0) = -95.80087574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4417438E+01 (-0.4408180E+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 = 873.89648829
-Hartree energ DENC = -2668.12552347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88856772
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02563557
eigenvalues EBANDS = -738.62164796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21166187 eV
energy without entropy = -100.23729744 energy(sigma->0) = -100.22020706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8723493E-01 (-0.8718434E-01)
number of electron 50.0000114 magnetization
augmentation part 2.6723115 magnetization
Broyden mixing:
rms(total) = 0.22233E+01 rms(broyden)= 0.22223E+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 = 873.89648829
-Hartree energ DENC = -2668.12552347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88856772
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02519285
eigenvalues EBANDS = -738.70844017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29889680 eV
energy without entropy = -100.32408965 energy(sigma->0) = -100.30729441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8618042E+01 (-0.3117340E+01)
number of electron 50.0000100 magnetization
augmentation part 2.1086787 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2771.11092419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65105650
PAW double counting = 3106.35887297 -3044.77331713
entropy T*S EENTRO = 0.01788218
eigenvalues EBANDS = -632.35606446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68085466 eV
energy without entropy = -91.69873684 energy(sigma->0) = -91.68681538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8130625E+00 (-0.1818971E+00)
number of electron 50.0000098 magnetization
augmentation part 2.0225953 magnetization
Broyden mixing:
rms(total) = 0.48418E+00 rms(broyden)= 0.48412E+00
rms(prec ) = 0.59032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.1367 1.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2797.23366055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73508883
PAW double counting = 4730.40069722 -4668.92522777
entropy T*S EENTRO = 0.01657434
eigenvalues EBANDS = -607.39290371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86779215 eV
energy without entropy = -90.88436649 energy(sigma->0) = -90.87331693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3809894E+00 (-0.5568120E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0454962 magnetization
Broyden mixing:
rms(total) = 0.16769E+00 rms(broyden)= 0.16767E+00
rms(prec ) = 0.22807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2067 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2812.30547666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97958874
PAW double counting = 5449.23360963 -5387.76128507
entropy T*S EENTRO = 0.01601119
eigenvalues EBANDS = -593.18089011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48680279 eV
energy without entropy = -90.50281399 energy(sigma->0) = -90.49213986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8493737E-01 (-0.1364398E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0488180 magnetization
Broyden mixing:
rms(total) = 0.42819E-01 rms(broyden)= 0.42796E-01
rms(prec ) = 0.84975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.3707 1.1081 1.1081 1.4899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2828.33681980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01083481
PAW double counting = 5758.49805234 -5697.08150878
entropy T*S EENTRO = 0.01573305
eigenvalues EBANDS = -578.03979653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40186542 eV
energy without entropy = -90.41759847 energy(sigma->0) = -90.40710977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5459139E-02 (-0.4621436E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0378103 magnetization
Broyden mixing:
rms(total) = 0.31719E-01 rms(broyden)= 0.31705E-01
rms(prec ) = 0.53870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
2.2858 2.2858 0.9098 1.1174 1.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2837.07573138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37686844
PAW double counting = 5793.10067750 -5731.69841036
entropy T*S EENTRO = 0.01547626
eigenvalues EBANDS = -569.64692623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39640628 eV
energy without entropy = -90.41188255 energy(sigma->0) = -90.40156504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3829569E-02 (-0.6776080E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0399739 magnetization
Broyden mixing:
rms(total) = 0.14196E-01 rms(broyden)= 0.14194E-01
rms(prec ) = 0.32506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
2.6876 1.9426 1.0351 1.1685 1.2356 1.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2838.12542023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33091461
PAW double counting = 5741.67606179 -5680.24139132
entropy T*S EENTRO = 0.01534763
eigenvalues EBANDS = -568.58738782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40023585 eV
energy without entropy = -90.41558349 energy(sigma->0) = -90.40535173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3562294E-02 (-0.7004136E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0444372 magnetization
Broyden mixing:
rms(total) = 0.12775E-01 rms(broyden)= 0.12764E-01
rms(prec ) = 0.22902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
2.6752 2.5707 0.9535 1.1309 1.1309 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2840.52405141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39994821
PAW double counting = 5738.80176181 -5677.35355643
entropy T*S EENTRO = 0.01523026
eigenvalues EBANDS = -566.27477006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40379815 eV
energy without entropy = -90.41902840 energy(sigma->0) = -90.40887490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2724718E-02 (-0.1404626E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0434502 magnetization
Broyden mixing:
rms(total) = 0.76911E-02 rms(broyden)= 0.76901E-02
rms(prec ) = 0.14649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
3.3783 2.5222 2.0767 0.9308 1.0897 1.0897 1.0942 1.0942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2841.38660307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38498313
PAW double counting = 5719.52676546 -5658.07575254
entropy T*S EENTRO = 0.01523019
eigenvalues EBANDS = -565.40278552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40652287 eV
energy without entropy = -90.42175306 energy(sigma->0) = -90.41159960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2925255E-02 (-0.1415534E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0419417 magnetization
Broyden mixing:
rms(total) = 0.58528E-02 rms(broyden)= 0.58494E-02
rms(prec ) = 0.92538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7226
4.4172 2.4960 2.3481 1.1425 1.1425 1.0718 0.8993 0.9931 0.9931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2842.83453660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42122599
PAW double counting = 5730.75132070 -5669.30151926
entropy T*S EENTRO = 0.01518247
eigenvalues EBANDS = -563.99276091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40944812 eV
energy without entropy = -90.42463059 energy(sigma->0) = -90.41450894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2115412E-02 (-0.4033412E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0408629 magnetization
Broyden mixing:
rms(total) = 0.45810E-02 rms(broyden)= 0.45796E-02
rms(prec ) = 0.66810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7654
5.1024 2.6536 2.3566 1.0737 1.0737 1.3905 1.0684 1.0684 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2843.35644267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43486531
PAW double counting = 5735.36423034 -5673.91745265
entropy T*S EENTRO = 0.01514660
eigenvalues EBANDS = -563.48354995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41156353 eV
energy without entropy = -90.42671013 energy(sigma->0) = -90.41661240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1320854E-02 (-0.7426332E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0427275 magnetization
Broyden mixing:
rms(total) = 0.35078E-02 rms(broyden)= 0.35036E-02
rms(prec ) = 0.48973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8717
5.8720 3.0268 2.6401 1.7594 1.0212 1.0212 1.1480 1.1480 1.1202 0.9673
0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2843.29627300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42150974
PAW double counting = 5729.91917989 -5668.46805210
entropy T*S EENTRO = 0.01513310
eigenvalues EBANDS = -563.53602151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41288439 eV
energy without entropy = -90.42801749 energy(sigma->0) = -90.41792875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.8420131E-03 (-0.1849795E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0426985 magnetization
Broyden mixing:
rms(total) = 0.20608E-02 rms(broyden)= 0.20602E-02
rms(prec ) = 0.26264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8397
6.4256 3.0532 2.4862 2.0476 1.0002 1.0002 1.1309 1.1309 1.0010 1.0010
0.9626 0.8369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2843.36318225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42095036
PAW double counting = 5731.93968520 -5670.48885855
entropy T*S EENTRO = 0.01514583
eigenvalues EBANDS = -563.46910647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41372640 eV
energy without entropy = -90.42887223 energy(sigma->0) = -90.41877501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1463565E-03 (-0.3744432E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0426833 magnetization
Broyden mixing:
rms(total) = 0.14007E-02 rms(broyden)= 0.14004E-02
rms(prec ) = 0.18443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9011
6.5601 3.2475 2.5140 2.5140 1.6264 1.0160 1.0160 1.1541 1.1541 1.0746
1.0746 0.8816 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2843.31335604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41777596
PAW double counting = 5731.16243021 -5669.71116785
entropy T*S EENTRO = 0.01514174
eigenvalues EBANDS = -563.51633627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41387276 eV
energy without entropy = -90.42901450 energy(sigma->0) = -90.41892000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2585551E-03 (-0.6309249E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0422074 magnetization
Broyden mixing:
rms(total) = 0.55860E-03 rms(broyden)= 0.55752E-03
rms(prec ) = 0.74943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.2719 4.0248 2.6419 2.3348 1.6583 0.9922 0.9922 1.1106 1.1106 1.0721
1.0721 0.9365 0.8506 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2843.32922560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41907097
PAW double counting = 5733.30687190 -5671.85608336
entropy T*S EENTRO = 0.01513615
eigenvalues EBANDS = -563.50154085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41413131 eV
energy without entropy = -90.42926746 energy(sigma->0) = -90.41917669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2209587E-04 (-0.5097785E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0421742 magnetization
Broyden mixing:
rms(total) = 0.58018E-03 rms(broyden)= 0.58005E-03
rms(prec ) = 0.72814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9104
7.3999 4.0842 2.6657 2.2258 1.9387 1.0471 1.0471 1.0977 1.0977 1.1553
1.1553 0.9747 0.9747 0.9387 0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2843.32692973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41898349
PAW double counting = 5733.33206278 -5671.88136952
entropy T*S EENTRO = 0.01513750
eigenvalues EBANDS = -563.50367741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41415341 eV
energy without entropy = -90.42929090 energy(sigma->0) = -90.41919924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3662084E-04 (-0.5909298E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0421898 magnetization
Broyden mixing:
rms(total) = 0.42542E-03 rms(broyden)= 0.42528E-03
rms(prec ) = 0.53820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9697
7.7254 4.6478 2.8310 2.6346 2.0450 1.0239 1.0239 1.1460 1.1460 1.4160
1.1405 1.1405 0.9174 0.9174 0.8875 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2843.32852032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41939482
PAW double counting = 5732.80925610 -5671.35874610
entropy T*S EENTRO = 0.01513995
eigenvalues EBANDS = -563.50235396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41419003 eV
energy without entropy = -90.42932997 energy(sigma->0) = -90.41923668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2078492E-04 (-0.3868651E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0422287 magnetization
Broyden mixing:
rms(total) = 0.30271E-03 rms(broyden)= 0.30266E-03
rms(prec ) = 0.38180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9155
7.7858 4.6610 2.7722 2.7722 2.1246 1.7106 1.0105 1.0105 1.0910 1.0910
1.0945 1.0945 0.9180 0.9180 0.8826 0.8826 0.7447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2843.31364228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41864698
PAW double counting = 5732.14570854 -5670.69511148
entropy T*S EENTRO = 0.01513939
eigenvalues EBANDS = -563.51659145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41421081 eV
energy without entropy = -90.42935021 energy(sigma->0) = -90.41925728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2672488E-05 (-0.2760643E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0422287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.89648829
-Hartree energ DENC = -2843.30846654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41831260
PAW double counting = 5731.96824330 -5670.51754737
entropy T*S EENTRO = 0.01513736
eigenvalues EBANDS = -563.52153231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41421349 eV
energy without entropy = -90.42935084 energy(sigma->0) = -90.41925927
--------------------------------------------------------------------------------------------------------
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 -79.6533 2 -79.7055 3 -79.6834 4 -79.6320 5 -93.1152
6 -93.0914 7 -92.9990 8 -92.8188 9 -39.6524 10 -39.6351
11 -39.6485 12 -39.6171 13 -39.6644 14 -39.6383 15 -39.7210
16 -39.7521 17 -39.8515 18 -43.9786
E-fermi : -5.7808 XC(G=0): -2.6512 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2225 2.00000
2 -24.0201 2.00000
3 -23.6792 2.00000
4 -23.3414 2.00000
5 -14.0736 2.00000
6 -13.4463 2.00000
7 -12.5884 2.00000
8 -11.5742 2.00000
9 -10.5572 2.00000
10 -9.7864 2.00000
11 -9.4483 2.00000
12 -9.3312 2.00000
13 -8.9942 2.00000
14 -8.6278 2.00000
15 -8.4669 2.00000
16 -8.2149 2.00000
17 -7.8899 2.00000
18 -7.7081 2.00000
19 -7.1009 2.00000
20 -6.9381 2.00000
21 -6.7053 2.00000
22 -6.5466 2.00000
23 -6.3367 2.00061
24 -6.2068 2.01027
25 -5.9454 1.99142
26 0.0090 0.00000
27 0.0300 0.00000
28 0.5603 0.00000
29 0.6404 0.00000
30 0.7209 0.00000
31 1.1347 0.00000
32 1.3876 0.00000
33 1.5211 0.00000
34 1.6304 0.00000
35 1.6929 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2230 2.00000
2 -24.0207 2.00000
3 -23.6797 2.00000
4 -23.3419 2.00000
5 -14.0739 2.00000
6 -13.4466 2.00000
7 -12.5889 2.00000
8 -11.5746 2.00000
9 -10.5567 2.00000
10 -9.7863 2.00000
11 -9.4504 2.00000
12 -9.3319 2.00000
13 -8.9941 2.00000
14 -8.6283 2.00000
15 -8.4667 2.00000
16 -8.2148 2.00000
17 -7.8910 2.00000
18 -7.7086 2.00000
19 -7.1035 2.00000
20 -6.9397 2.00000
21 -6.7061 2.00000
22 -6.5475 2.00000
23 -6.3388 2.00057
24 -6.2028 2.01103
25 -5.9492 2.00005
26 0.0393 0.00000
27 0.1406 0.00000
28 0.5599 0.00000
29 0.6731 0.00000
30 0.7676 0.00000
31 0.9413 0.00000
32 1.2821 0.00000
33 1.4525 0.00000
34 1.6606 0.00000
35 1.7002 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2230 2.00000
2 -24.0206 2.00000
3 -23.6796 2.00000
4 -23.3419 2.00000
5 -14.0735 2.00000
6 -13.4463 2.00000
7 -12.5903 2.00000
8 -11.5749 2.00000
9 -10.5547 2.00000
10 -9.7866 2.00000
11 -9.4484 2.00000
12 -9.3339 2.00000
13 -8.9939 2.00000
14 -8.6270 2.00000
15 -8.4710 2.00000
16 -8.2168 2.00000
17 -7.8931 2.00000
18 -7.7080 2.00000
19 -7.0998 2.00000
20 -6.9399 2.00000
21 -6.7045 2.00000
22 -6.5499 2.00000
23 -6.3343 2.00064
24 -6.2073 2.01018
25 -5.9397 1.97745
26 0.0143 0.00000
27 0.0494 0.00000
28 0.5086 0.00000
29 0.6651 0.00000
30 0.9502 0.00000
31 0.9824 0.00000
32 1.1174 0.00000
33 1.5044 0.00000
34 1.5734 0.00000
35 1.7092 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2230 2.00000
2 -24.0206 2.00000
3 -23.6797 2.00000
4 -23.3418 2.00000
5 -14.0740 2.00000
6 -13.4464 2.00000
7 -12.5888 2.00000
8 -11.5749 2.00000
9 -10.5570 2.00000
10 -9.7871 2.00000
11 -9.4499 2.00000
12 -9.3316 2.00000
13 -8.9937 2.00000
14 -8.6274 2.00000
15 -8.4673 2.00000
16 -8.2159 2.00000
17 -7.8909 2.00000
18 -7.7089 2.00000
19 -7.1027 2.00000
20 -6.9367 2.00000
21 -6.7057 2.00000
22 -6.5476 2.00000
23 -6.3388 2.00058
24 -6.2077 2.01011
25 -5.9465 1.99407
26 0.0408 0.00000
27 0.1456 0.00000
28 0.4789 0.00000
29 0.6960 0.00000
30 0.7680 0.00000
31 1.0133 0.00000
32 1.2366 0.00000
33 1.4243 0.00000
34 1.5991 0.00000
35 1.7161 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2230 2.00000
2 -24.0206 2.00000
3 -23.6797 2.00000
4 -23.3418 2.00000
5 -14.0734 2.00000
6 -13.4463 2.00000
7 -12.5904 2.00000
8 -11.5746 2.00000
9 -10.5539 2.00000
10 -9.7861 2.00000
11 -9.4501 2.00000
12 -9.3342 2.00000
13 -8.9933 2.00000
14 -8.6268 2.00000
15 -8.4705 2.00000
16 -8.2161 2.00000
17 -7.8936 2.00000
18 -7.7079 2.00000
19 -7.1018 2.00000
20 -6.9406 2.00000
21 -6.7043 2.00000
22 -6.5501 2.00000
23 -6.3358 2.00062
24 -6.2023 2.01112
25 -5.9429 1.98545
26 0.0377 0.00000
27 0.1273 0.00000
28 0.5876 0.00000
29 0.7111 0.00000
30 0.8368 0.00000
31 1.0329 0.00000
32 1.2015 0.00000
33 1.3007 0.00000
34 1.5404 0.00000
35 1.5682 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2229 2.00000
2 -24.0205 2.00000
3 -23.6797 2.00000
4 -23.3420 2.00000
5 -14.0735 2.00000
6 -13.4461 2.00000
7 -12.5905 2.00000
8 -11.5750 2.00000
9 -10.5542 2.00000
10 -9.7870 2.00000
11 -9.4495 2.00000
12 -9.3339 2.00000
13 -8.9928 2.00000
14 -8.6260 2.00000
15 -8.4710 2.00000
16 -8.2172 2.00000
17 -7.8935 2.00000
18 -7.7083 2.00000
19 -7.1007 2.00000
20 -6.9377 2.00000
21 -6.7040 2.00000
22 -6.5503 2.00000
23 -6.3357 2.00062
24 -6.2072 2.01019
25 -5.9396 1.97707
26 0.0858 0.00000
27 0.0973 0.00000
28 0.5020 0.00000
29 0.7024 0.00000
30 0.8222 0.00000
31 1.0269 0.00000
32 1.1545 0.00000
33 1.3724 0.00000
34 1.4939 0.00000
35 1.7361 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2229 2.00000
2 -24.0206 2.00000
3 -23.6796 2.00000
4 -23.3419 2.00000
5 -14.0739 2.00000
6 -13.4464 2.00000
7 -12.5890 2.00000
8 -11.5747 2.00000
9 -10.5562 2.00000
10 -9.7866 2.00000
11 -9.4514 2.00000
12 -9.3319 2.00000
13 -8.9932 2.00000
14 -8.6272 2.00000
15 -8.4668 2.00000
16 -8.2152 2.00000
17 -7.8915 2.00000
18 -7.7087 2.00000
19 -7.1046 2.00000
20 -6.9375 2.00000
21 -6.7052 2.00000
22 -6.5481 2.00000
23 -6.3402 2.00055
24 -6.2027 2.01104
25 -5.9493 2.00044
26 0.0520 0.00000
27 0.2379 0.00000
28 0.6065 0.00000
29 0.6735 0.00000
30 0.8271 0.00000
31 0.9753 0.00000
32 1.1990 0.00000
33 1.2975 0.00000
34 1.4398 0.00000
35 1.5860 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2226 2.00000
2 -24.0202 2.00000
3 -23.6792 2.00000
4 -23.3415 2.00000
5 -14.0733 2.00000
6 -13.4459 2.00000
7 -12.5903 2.00000
8 -11.5744 2.00000
9 -10.5532 2.00000
10 -9.7861 2.00000
11 -9.4508 2.00000
12 -9.3339 2.00000
13 -8.9919 2.00000
14 -8.6254 2.00000
15 -8.4701 2.00000
16 -8.2162 2.00000
17 -7.8937 2.00000
18 -7.7076 2.00000
19 -7.1022 2.00000
20 -6.9379 2.00000
21 -6.7031 2.00000
22 -6.5504 2.00000
23 -6.3366 2.00061
24 -6.2017 2.01123
25 -5.9423 1.98406
26 0.0884 0.00000
27 0.1804 0.00000
28 0.5815 0.00000
29 0.6448 0.00000
30 0.9355 0.00000
31 1.1092 0.00000
32 1.1692 0.00000
33 1.3068 0.00000
34 1.4975 0.00000
35 1.5665 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
13.673 -16.753 -0.046 -0.021 0.004 0.058 0.026 -0.006
-16.753 20.556 0.058 0.027 -0.006 -0.074 -0.034 0.007
-0.046 0.058 -10.243 0.011 -0.036 12.652 -0.015 0.048
-0.021 0.027 0.011 -10.244 0.060 -0.015 12.653 -0.081
0.004 -0.006 -0.036 0.060 -10.339 0.048 -0.081 12.780
0.058 -0.074 12.652 -0.015 0.048 -15.547 0.020 -0.065
0.026 -0.034 -0.015 12.653 -0.081 0.020 -15.548 0.109
-0.006 0.007 0.048 -0.081 12.780 -0.065 0.109 -15.718
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.160 0.072 -0.015 0.065 0.029 -0.006
0.572 0.140 0.149 0.068 -0.014 0.030 0.013 -0.003
0.160 0.149 2.271 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.285 -0.083
-0.015 -0.014 0.072 -0.120 2.460 0.050 -0.083 0.412
0.065 0.030 0.282 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.083 0.412 0.014 -0.023 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 6.85493 987.44384 -120.40435 -58.54075 -30.80730 -583.04315
Hartree 737.99417 1407.19078 698.14386 -59.94109 -15.79887 -425.07791
E(xc) -204.18976 -203.50858 -204.49319 0.06973 -0.01058 -0.28870
Local -1321.06793 -2947.08828 -1174.88866 126.60986 45.07676 997.15350
n-local 17.23561 16.49343 15.85543 0.58722 -0.52823 -0.28780
augment 6.98296 6.44144 8.31262 -0.63808 0.15645 0.39919
Kinetic 745.85581 722.56014 767.11661 -8.10235 1.83129 11.00595
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8011624 -2.9341797 -2.8246342 0.0445493 -0.0804861 -0.1389329
in kB -4.4879588 -4.7010763 -4.5255649 0.0713758 -0.1289530 -0.2225951
external PRESSURE = -4.5715333 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
-----------------------------------------------------------------------------------------------
-.320E+02 0.185E+03 0.614E+02 0.338E+02 -.204E+03 -.699E+02 -.181E+01 0.188E+02 0.853E+01 -.877E-04 -.237E-03 0.233E-03
-.584E+02 -.429E+02 0.135E+03 0.534E+02 0.387E+02 -.149E+03 0.506E+01 0.426E+01 0.142E+02 0.511E-03 0.325E-03 -.401E-04
0.135E+02 0.476E+02 -.126E+03 0.284E+00 -.482E+02 0.133E+03 -.138E+02 0.613E+00 -.748E+01 -.651E-03 -.362E-03 0.481E-04
0.111E+03 -.156E+03 0.256E+02 -.144E+03 0.159E+03 -.452E+02 0.328E+02 -.351E+01 0.196E+02 -.735E-03 0.702E-03 0.259E-03
0.117E+03 0.132E+03 -.163E+01 -.119E+03 -.134E+03 0.135E+01 0.276E+01 0.213E+01 0.270E+00 -.755E-03 -.875E-03 -.154E-04
-.162E+03 0.640E+02 0.190E+02 0.166E+03 -.649E+02 -.183E+02 -.357E+01 0.891E+00 -.653E+00 0.820E-03 -.374E-03 0.152E-03
0.805E+02 -.257E+02 -.146E+03 -.819E+02 0.271E+02 0.149E+03 0.139E+01 -.141E+01 -.302E+01 -.539E-03 0.122E-02 0.996E-04
-.212E+02 -.145E+03 0.440E+02 0.205E+02 0.148E+03 -.442E+02 0.724E+00 -.328E+01 0.174E+00 -.105E-03 0.908E-03 -.634E-05
0.118E+02 0.427E+02 -.253E+02 -.119E+02 -.453E+02 0.270E+02 0.179E+00 0.263E+01 -.177E+01 -.797E-04 -.880E-04 0.133E-04
0.442E+02 0.126E+02 0.284E+02 -.466E+02 -.124E+02 -.305E+02 0.243E+01 -.214E+00 0.201E+01 -.452E-04 -.709E-04 0.657E-04
-.337E+02 0.270E+02 0.329E+02 0.352E+02 -.287E+02 -.352E+02 -.158E+01 0.163E+01 0.228E+01 0.569E-04 -.548E-04 -.122E-04
-.420E+02 0.132E+01 -.317E+02 0.438E+02 -.795E+00 0.343E+02 -.178E+01 -.508E+00 -.255E+01 0.801E-04 -.225E-04 0.308E-04
0.478E+02 0.348E+01 -.208E+02 -.509E+02 -.400E+01 0.214E+02 0.311E+01 0.549E+00 -.522E+00 -.282E-04 0.426E-04 0.185E-04
-.129E+02 -.125E+02 -.466E+02 0.145E+02 0.131E+02 0.493E+02 -.162E+01 -.673E+00 -.263E+01 -.277E-04 0.795E-04 0.605E-04
0.300E+02 -.233E+02 0.231E+02 -.331E+02 0.240E+02 -.238E+02 0.304E+01 -.667E+00 0.607E+00 0.609E-04 0.647E-04 0.811E-05
-.247E+02 -.266E+02 0.288E+02 0.265E+02 0.280E+02 -.309E+02 -.188E+01 -.137E+01 0.210E+01 -.462E-04 0.465E-04 0.167E-04
-.214E+02 -.290E+02 -.244E+02 0.222E+02 0.300E+02 0.271E+02 -.754E+00 -.104E+01 -.270E+01 -.273E-04 0.638E-04 -.312E-04
-.651E+02 -.696E+02 -.436E+01 0.721E+02 0.744E+02 0.409E+01 -.688E+01 -.476E+01 0.244E+00 -.493E-03 -.189E-03 0.391E-04
-----------------------------------------------------------------------------------------------
-.178E+02 -.140E+02 -.287E+02 0.142E-13 -.128E-12 -.222E-13 0.178E+02 0.140E+02 0.287E+02 -.209E-02 0.118E-02 0.938E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67671 2.41902 4.73266 -0.008372 0.002157 -0.007758
5.51707 4.75462 3.66824 0.018130 -0.002344 -0.027835
3.31538 3.79867 6.59273 -0.003633 0.021570 0.028800
2.68973 6.44500 6.20226 -0.164018 -0.134639 0.042228
3.28256 2.49306 5.59936 -0.011188 -0.023777 -0.010102
5.98302 3.31793 4.30162 -0.000932 0.009856 0.009785
2.63054 5.15113 7.23225 0.023836 0.039670 -0.035942
5.30910 6.38386 3.73238 0.018930 0.002762 -0.001341
3.19818 1.26024 6.42773 0.004875 0.002967 -0.006795
2.13367 2.59614 4.65629 0.002503 0.001314 0.005498
6.71278 2.56484 3.25143 -0.006411 -0.022390 0.002755
6.82516 3.56317 5.50577 0.024920 0.011555 0.009699
1.18901 4.89135 7.47274 -0.020277 0.024804 0.002658
3.39324 5.46867 8.46865 -0.004420 -0.037370 0.065321
3.88722 6.70601 3.43951 -0.009981 0.025707 -0.039416
6.20443 7.03363 2.73504 0.015592 0.012783 -0.006496
5.65415 6.90161 5.09834 -0.015142 -0.009695 -0.007234
3.49889 6.97623 6.19359 0.135585 0.075070 -0.023824
-----------------------------------------------------------------------------------
total drift: -0.004245 0.021333 0.004295
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4142134853 eV
energy without entropy= -90.4293508429 energy(sigma->0) = -90.41925927
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.232 2.981 0.005 4.217
3 1.235 2.978 0.004 4.217
4 1.246 2.946 0.011 4.202
5 0.671 0.957 0.307 1.935
6 0.671 0.958 0.309 1.938
7 0.674 0.962 0.300 1.936
8 0.687 0.979 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.997
User time (sec): 160.113
System time (sec): 0.884
Elapsed time (sec): 161.136
Maximum memory used (kb): 890096.
Average memory used (kb): N/A
Minor page faults: 145248
Major page faults: 0
Voluntary context switches: 4376