./iterations/neb0_image01_iter70_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:44:37
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 0.241 0.473- 6 1.64 5 1.64
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.65
4 0.269 0.645 0.619- 18 0.96 7 1.66
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.331 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.319 0.126 0.642- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.49
12 0.682 0.356 0.551- 6 1.49
13 0.120 0.490 0.746- 7 1.48
14 0.341 0.546 0.847- 7 1.49
15 0.387 0.670 0.345- 8 1.49
16 0.619 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.348 0.700 0.620- 4 0.96
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)
0.467929040 0.240684460 0.472618720
0.551714090 0.475189950 0.367751010
0.332016080 0.379595680 0.658664500
0.269463980 0.644699920 0.619122170
0.328385020 0.248913130 0.559296070
0.598536130 0.331246960 0.430584790
0.264240750 0.515190640 0.722593500
0.530045620 0.638022850 0.374265390
0.319439520 0.125776290 0.642238340
0.213149240 0.260113230 0.465591560
0.671230060 0.256858450 0.324544600
0.682433440 0.356292440 0.551402560
0.119981910 0.489829110 0.746304800
0.340625910 0.546024200 0.846709770
0.387395490 0.670053100 0.345115870
0.619187970 0.702725790 0.274152980
0.566276290 0.690860930 0.510038490
0.348035620 0.700440810 0.620062880
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)
0.46792904 0.24068446 0.47261872
0.55171409 0.47518995 0.36775101
0.33201608 0.37959568 0.65866450
0.26946398 0.64469992 0.61912217
0.32838502 0.24891313 0.55929607
0.59853613 0.33124696 0.43058479
0.26424075 0.51519064 0.72259350
0.53004562 0.63802285 0.37426539
0.31943952 0.12577629 0.64223834
0.21314924 0.26011323 0.46559156
0.67123006 0.25685845 0.32454460
0.68243344 0.35629244 0.55140256
0.11998191 0.48982911 0.74630480
0.34062591 0.54602420 0.84670977
0.38739549 0.67005310 0.34511587
0.61918797 0.70272579 0.27415298
0.56627629 0.69086093 0.51003849
0.34803562 0.70044081 0.62006288
position of ions in cartesian coordinates (Angst):
4.67929040 2.40684460 4.72618720
5.51714090 4.75189950 3.67751010
3.32016080 3.79595680 6.58664500
2.69463980 6.44699920 6.19122170
3.28385020 2.48913130 5.59296070
5.98536130 3.31246960 4.30584790
2.64240750 5.15190640 7.22593500
5.30045620 6.38022850 3.74265390
3.19439520 1.25776290 6.42238340
2.13149240 2.60113230 4.65591560
6.71230060 2.56858450 3.24544600
6.82433440 3.56292440 5.51402560
1.19981910 4.89829110 7.46304800
3.40625910 5.46024200 8.46709770
3.87395490 6.70053100 3.45115870
6.19187970 7.02725790 2.74152980
5.66276290 6.90860930 5.10038490
3.48035620 7.00440810 6.20062880
--------------------------------------------------------------------------------------------------------
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 1347
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 : 624
total energy-change (2. order) : 0.3666116E+03 (-0.1429819E+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 = 874.69627067
-Hartree energ DENC = -2669.17356407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87506080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00552941
eigenvalues EBANDS = -271.50543818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.61161780 eV
energy without entropy = 366.61714721 energy(sigma->0) = 366.61346093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631800E+03 (-0.3497629E+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 = 874.69627067
-Hartree energ DENC = -2669.17356407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87506080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00235175
eigenvalues EBANDS = -634.69327135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43166578 eV
energy without entropy = 3.42931403 energy(sigma->0) = 3.43088187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9921544E+02 (-0.9887470E+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 = 874.69627067
-Hartree energ DENC = -2669.17356407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87506080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02021683
eigenvalues EBANDS = -733.92657781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.78377560 eV
energy without entropy = -95.80399243 energy(sigma->0) = -95.79051454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4415822E+01 (-0.4406528E+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 = 874.69627067
-Hartree energ DENC = -2669.17356407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87506080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02592578
eigenvalues EBANDS = -738.34810900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19959784 eV
energy without entropy = -100.22552361 energy(sigma->0) = -100.20823976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8724537E-01 (-0.8719479E-01)
number of electron 50.0000135 magnetization
augmentation part 2.6728363 magnetization
Broyden mixing:
rms(total) = 0.22203E+01 rms(broyden)= 0.22193E+01
rms(prec ) = 0.27308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2669.17356407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87506080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02549032
eigenvalues EBANDS = -738.43491892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28684321 eV
energy without entropy = -100.31233354 energy(sigma->0) = -100.29533999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8614429E+01 (-0.3121485E+01)
number of electron 50.0000117 magnetization
augmentation part 2.1085587 magnetization
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11664E+01
rms(prec ) = 0.12997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2772.13115420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63591970
PAW double counting = 3101.44514355 -3039.85754143
entropy T*S EENTRO = 0.01806956
eigenvalues EBANDS = -632.11427346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67241441 eV
energy without entropy = -91.69048397 energy(sigma->0) = -91.67843760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8096577E+00 (-0.1817730E+00)
number of electron 50.0000115 magnetization
augmentation part 2.0225892 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00
rms(prec ) = 0.59021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
1.1372 1.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2798.14538684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71245173
PAW double counting = 4716.93195639 -4655.45222284
entropy T*S EENTRO = 0.01690839
eigenvalues EBANDS = -607.25788539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86275670 eV
energy without entropy = -90.87966508 energy(sigma->0) = -90.86839283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811032E+00 (-0.5545327E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0452532 magnetization
Broyden mixing:
rms(total) = 0.16811E+00 rms(broyden)= 0.16809E+00
rms(prec ) = 0.22863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2063 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2813.19546017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95470321
PAW double counting = 5430.39523030 -5368.91813804
entropy T*S EENTRO = 0.01635356
eigenvalues EBANDS = -593.06576425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48165352 eV
energy without entropy = -90.49800708 energy(sigma->0) = -90.48710471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8540661E-01 (-0.1373099E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0487620 magnetization
Broyden mixing:
rms(total) = 0.42919E-01 rms(broyden)= 0.42896E-01
rms(prec ) = 0.85184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.3695 1.1091 1.1091 1.4810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2829.24334411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98733852
PAW double counting = 5738.08423643 -5676.66209740
entropy T*S EENTRO = 0.01613505
eigenvalues EBANDS = -577.90993726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39624691 eV
energy without entropy = -90.41238196 energy(sigma->0) = -90.40162526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5626528E-02 (-0.4648823E-02)
number of electron 50.0000115 magnetization
augmentation part 2.0376958 magnetization
Broyden mixing:
rms(total) = 0.31859E-01 rms(broyden)= 0.31845E-01
rms(prec ) = 0.54070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
2.2740 2.2740 0.9016 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2837.98141724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35360404
PAW double counting = 5772.13157003 -5710.72406322
entropy T*S EENTRO = 0.01588866
eigenvalues EBANDS = -569.51762452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39062038 eV
energy without entropy = -90.40650904 energy(sigma->0) = -90.39591660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3726942E-02 (-0.6787326E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0396088 magnetization
Broyden mixing:
rms(total) = 0.14859E-01 rms(broyden)= 0.14858E-01
rms(prec ) = 0.33193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
2.6844 1.9487 1.0659 1.1097 1.2289 1.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2839.06444461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31136606
PAW double counting = 5721.95888987 -5660.52016183
entropy T*S EENTRO = 0.01575954
eigenvalues EBANDS = -568.42717822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39434733 eV
energy without entropy = -90.41010686 energy(sigma->0) = -90.39960051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3543145E-02 (-0.7267345E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0443295 magnetization
Broyden mixing:
rms(total) = 0.12860E-01 rms(broyden)= 0.12849E-01
rms(prec ) = 0.23138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.6280 2.6280 0.9561 1.1331 1.1331 1.0958 1.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2841.41198081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37705338
PAW double counting = 5717.79907451 -5656.34589686
entropy T*S EENTRO = 0.01566639
eigenvalues EBANDS = -566.16322895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39789047 eV
energy without entropy = -90.41355686 energy(sigma->0) = -90.40311260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2817384E-02 (-0.1376783E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0434504 magnetization
Broyden mixing:
rms(total) = 0.78234E-02 rms(broyden)= 0.78225E-02
rms(prec ) = 0.14763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
3.4205 2.5538 2.0142 0.9226 1.0835 1.0835 1.0975 1.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2842.31363556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36202552
PAW double counting = 5697.91483891 -5636.45850177
entropy T*S EENTRO = 0.01566326
eigenvalues EBANDS = -565.25252009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40070786 eV
energy without entropy = -90.41637112 energy(sigma->0) = -90.40592894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2861786E-02 (-0.1470418E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0418584 magnetization
Broyden mixing:
rms(total) = 0.59903E-02 rms(broyden)= 0.59869E-02
rms(prec ) = 0.94381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7207
4.4036 2.5264 2.3104 1.1413 1.1413 1.0753 0.9026 0.9928 0.9928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2843.74951288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39809372
PAW double counting = 5709.58080845 -5648.12568850
entropy T*S EENTRO = 0.01561802
eigenvalues EBANDS = -563.85431032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40356964 eV
energy without entropy = -90.41918766 energy(sigma->0) = -90.40877565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2230998E-02 (-0.4376162E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0407675 magnetization
Broyden mixing:
rms(total) = 0.46042E-02 rms(broyden)= 0.46028E-02
rms(prec ) = 0.66825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7575
5.0731 2.6479 2.3599 1.0664 1.0664 1.3743 1.0690 1.0690 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2844.29340632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41262690
PAW double counting = 5714.75862568 -5653.30676664
entropy T*S EENTRO = 0.01558819
eigenvalues EBANDS = -563.32389032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40580064 eV
energy without entropy = -90.42138883 energy(sigma->0) = -90.41099670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1251210E-02 (-0.6955041E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0425633 magnetization
Broyden mixing:
rms(total) = 0.34679E-02 rms(broyden)= 0.34640E-02
rms(prec ) = 0.48549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8465
5.7340 2.9360 2.6633 1.6957 1.0146 1.0146 1.1494 1.1494 1.1112 0.9819
0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2844.24698758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40040934
PAW double counting = 5709.72368004 -5648.26771064
entropy T*S EENTRO = 0.01557361
eigenvalues EBANDS = -563.36343848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40705185 eV
energy without entropy = -90.42262546 energy(sigma->0) = -90.41224305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.8577605E-03 (-0.1884185E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0425867 magnetization
Broyden mixing:
rms(total) = 0.19853E-02 rms(broyden)= 0.19846E-02
rms(prec ) = 0.25634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
6.3982 3.0204 2.4795 2.0227 0.9931 0.9931 1.1277 1.1277 1.0165 1.0165
0.9521 0.8189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2844.30930368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39940199
PAW double counting = 5711.34753327 -5649.89171261
entropy T*S EENTRO = 0.01558376
eigenvalues EBANDS = -563.30083421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40790961 eV
energy without entropy = -90.42349337 energy(sigma->0) = -90.41310420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1542461E-03 (-0.3477435E-05)
number of electron 50.0000115 magnetization
augmentation part 2.0426031 magnetization
Broyden mixing:
rms(total) = 0.14210E-02 rms(broyden)= 0.14208E-02
rms(prec ) = 0.18794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8761
6.5107 3.1885 2.4850 2.4850 1.5442 0.9975 0.9975 1.1317 1.1317 1.0786
1.0786 0.8799 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2844.25390164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39576869
PAW double counting = 5710.36079996 -5648.90448293
entropy T*S EENTRO = 0.01558060
eigenvalues EBANDS = -563.35325041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40806386 eV
energy without entropy = -90.42364446 energy(sigma->0) = -90.41325739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2666297E-03 (-0.5781142E-05)
number of electron 50.0000115 magnetization
augmentation part 2.0421953 magnetization
Broyden mixing:
rms(total) = 0.45598E-03 rms(broyden)= 0.45491E-03
rms(prec ) = 0.64219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
7.2781 3.9960 2.6391 2.3325 1.6432 0.9805 0.9805 1.1070 1.1070 1.0708
1.0708 0.9394 0.8549 0.8549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2844.26458648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39658230
PAW double counting = 5712.22089636 -5650.76489608
entropy T*S EENTRO = 0.01557589
eigenvalues EBANDS = -563.34332436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40833049 eV
energy without entropy = -90.42390638 energy(sigma->0) = -90.41352245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3168842E-04 (-0.5085885E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0421394 magnetization
Broyden mixing:
rms(total) = 0.51323E-03 rms(broyden)= 0.51310E-03
rms(prec ) = 0.65368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9191
7.4349 4.1032 2.6698 2.2218 1.9797 1.0186 1.0186 1.1136 1.1136 1.1686
1.1686 0.9933 0.9933 0.9310 0.8572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2844.26502393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39675540
PAW double counting = 5712.45255785 -5650.99674472
entropy T*S EENTRO = 0.01557650
eigenvalues EBANDS = -563.34290515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40836217 eV
energy without entropy = -90.42393868 energy(sigma->0) = -90.41355434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.4162103E-04 (-0.5214224E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0421098 magnetization
Broyden mixing:
rms(total) = 0.37190E-03 rms(broyden)= 0.37179E-03
rms(prec ) = 0.47342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9716
7.7387 4.6549 2.7937 2.6340 1.9831 1.5419 1.0021 1.0021 1.1445 1.1445
1.1365 1.1365 0.9330 0.9330 0.8830 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2844.26767165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39726695
PAW double counting = 5712.06252968 -5650.60694430
entropy T*S EENTRO = 0.01557825
eigenvalues EBANDS = -563.34058459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40840380 eV
energy without entropy = -90.42398204 energy(sigma->0) = -90.41359655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1964798E-04 (-0.4228835E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0421765 magnetization
Broyden mixing:
rms(total) = 0.26535E-03 rms(broyden)= 0.26526E-03
rms(prec ) = 0.33434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9254
7.7889 4.7151 2.7745 2.7745 2.1095 1.7855 1.0023 1.0023 1.0961 1.0961
1.0945 1.0945 0.9409 0.9409 0.8964 0.8762 0.7438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2844.24935023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39630041
PAW double counting = 5711.38031570 -5649.92457544
entropy T*S EENTRO = 0.01557740
eigenvalues EBANDS = -563.35811315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40842344 eV
energy without entropy = -90.42400084 energy(sigma->0) = -90.41361591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2889269E-05 (-0.2221941E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0421765 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.69627067
-Hartree energ DENC = -2844.24612387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39609214
PAW double counting = 5711.22439811 -5649.76859871
entropy T*S EENTRO = 0.01557543
eigenvalues EBANDS = -563.36119130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40842633 eV
energy without entropy = -90.42400177 energy(sigma->0) = -90.41361814
--------------------------------------------------------------------------------------------------------
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 -79.6608 2 -79.6880 3 -79.6854 4 -79.6371 5 -93.1277
6 -93.0984 7 -93.0120 8 -92.8018 9 -39.6664 10 -39.6485
11 -39.6468 12 -39.6239 13 -39.6486 14 -39.6491 15 -39.6997
16 -39.7163 17 -39.8304 18 -44.0380
E-fermi : -5.7836 XC(G=0): -2.6514 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2244 2.00000
2 -24.0205 2.00000
3 -23.6719 2.00000
4 -23.3418 2.00000
5 -14.0680 2.00000
6 -13.4490 2.00000
7 -12.5882 2.00000
8 -11.5766 2.00000
9 -10.5456 2.00000
10 -9.7902 2.00000
11 -9.4457 2.00000
12 -9.3252 2.00000
13 -8.9877 2.00000
14 -8.6179 2.00000
15 -8.4655 2.00000
16 -8.2073 2.00000
17 -7.8779 2.00000
18 -7.6964 2.00000
19 -7.0988 2.00000
20 -6.9414 2.00000
21 -6.7142 2.00000
22 -6.5319 2.00000
23 -6.3349 2.00068
24 -6.2017 2.01181
25 -5.9476 1.99004
26 0.0138 0.00000
27 0.0321 0.00000
28 0.5626 0.00000
29 0.6415 0.00000
30 0.7161 0.00000
31 1.1412 0.00000
32 1.3804 0.00000
33 1.5089 0.00000
34 1.6244 0.00000
35 1.7130 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2250 2.00000
2 -24.0211 2.00000
3 -23.6723 2.00000
4 -23.3423 2.00000
5 -14.0682 2.00000
6 -13.4492 2.00000
7 -12.5887 2.00000
8 -11.5770 2.00000
9 -10.5452 2.00000
10 -9.7902 2.00000
11 -9.4476 2.00000
12 -9.3260 2.00000
13 -8.9876 2.00000
14 -8.6184 2.00000
15 -8.4652 2.00000
16 -8.2073 2.00000
17 -7.8790 2.00000
18 -7.6969 2.00000
19 -7.1013 2.00000
20 -6.9429 2.00000
21 -6.7149 2.00000
22 -6.5328 2.00000
23 -6.3369 2.00065
24 -6.1977 2.01264
25 -5.9514 1.99875
26 0.0433 0.00000
27 0.1483 0.00000
28 0.5569 0.00000
29 0.6718 0.00000
30 0.7665 0.00000
31 0.9394 0.00000
32 1.2760 0.00000
33 1.4524 0.00000
34 1.6563 0.00000
35 1.6999 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2249 2.00000
2 -24.0211 2.00000
3 -23.6723 2.00000
4 -23.3423 2.00000
5 -14.0678 2.00000
6 -13.4490 2.00000
7 -12.5903 2.00000
8 -11.5773 2.00000
9 -10.5430 2.00000
10 -9.7903 2.00000
11 -9.4456 2.00000
12 -9.3282 2.00000
13 -8.9873 2.00000
14 -8.6171 2.00000
15 -8.4697 2.00000
16 -8.2091 2.00000
17 -7.8810 2.00000
18 -7.6962 2.00000
19 -7.0976 2.00000
20 -6.9431 2.00000
21 -6.7122 2.00000
22 -6.5362 2.00000
23 -6.3329 2.00072
24 -6.2021 2.01172
25 -5.9418 1.97536
26 0.0130 0.00000
27 0.0579 0.00000
28 0.5072 0.00000
29 0.6601 0.00000
30 0.9429 0.00000
31 0.9871 0.00000
32 1.1219 0.00000
33 1.5167 0.00000
34 1.5677 0.00000
35 1.7041 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2249 2.00000
2 -24.0210 2.00000
3 -23.6723 2.00000
4 -23.3422 2.00000
5 -14.0683 2.00000
6 -13.4490 2.00000
7 -12.5887 2.00000
8 -11.5773 2.00000
9 -10.5454 2.00000
10 -9.7909 2.00000
11 -9.4473 2.00000
12 -9.3254 2.00000
13 -8.9873 2.00000
14 -8.6175 2.00000
15 -8.4658 2.00000
16 -8.2082 2.00000
17 -7.8789 2.00000
18 -7.6972 2.00000
19 -7.1007 2.00000
20 -6.9398 2.00000
21 -6.7144 2.00000
22 -6.5333 2.00000
23 -6.3368 2.00065
24 -6.2025 2.01164
25 -5.9488 1.99275
26 0.0459 0.00000
27 0.1487 0.00000
28 0.4793 0.00000
29 0.6941 0.00000
30 0.7627 0.00000
31 1.0201 0.00000
32 1.2332 0.00000
33 1.4350 0.00000
34 1.5848 0.00000
35 1.7234 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2249 2.00000
2 -24.0210 2.00000
3 -23.6724 2.00000
4 -23.3422 2.00000
5 -14.0677 2.00000
6 -13.4490 2.00000
7 -12.5904 2.00000
8 -11.5770 2.00000
9 -10.5423 2.00000
10 -9.7899 2.00000
11 -9.4472 2.00000
12 -9.3286 2.00000
13 -8.9867 2.00000
14 -8.6170 2.00000
15 -8.4692 2.00000
16 -8.2084 2.00000
17 -7.8815 2.00000
18 -7.6961 2.00000
19 -7.0995 2.00000
20 -6.9439 2.00000
21 -6.7121 2.00000
22 -6.5364 2.00000
23 -6.3342 2.00069
24 -6.1972 2.01276
25 -5.9449 1.98344
26 0.0382 0.00000
27 0.1368 0.00000
28 0.5838 0.00000
29 0.7076 0.00000
30 0.8365 0.00000
31 1.0258 0.00000
32 1.1999 0.00000
33 1.3054 0.00000
34 1.5448 0.00000
35 1.5619 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2248 2.00000
2 -24.0210 2.00000
3 -23.6723 2.00000
4 -23.3424 2.00000
5 -14.0678 2.00000
6 -13.4487 2.00000
7 -12.5905 2.00000
8 -11.5774 2.00000
9 -10.5425 2.00000
10 -9.7908 2.00000
11 -9.4468 2.00000
12 -9.3280 2.00000
13 -8.9864 2.00000
14 -8.6162 2.00000
15 -8.4698 2.00000
16 -8.2094 2.00000
17 -7.8815 2.00000
18 -7.6965 2.00000
19 -7.0987 2.00000
20 -6.9409 2.00000
21 -6.7117 2.00000
22 -6.5369 2.00000
23 -6.3340 2.00070
24 -6.2020 2.01174
25 -5.9416 1.97498
26 0.0846 0.00000
27 0.1067 0.00000
28 0.4970 0.00000
29 0.6957 0.00000
30 0.8230 0.00000
31 1.0281 0.00000
32 1.1658 0.00000
33 1.3675 0.00000
34 1.5032 0.00000
35 1.7334 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2248 2.00000
2 -24.0210 2.00000
3 -23.6722 2.00000
4 -23.3423 2.00000
5 -14.0683 2.00000
6 -13.4490 2.00000
7 -12.5889 2.00000
8 -11.5771 2.00000
9 -10.5446 2.00000
10 -9.7905 2.00000
11 -9.4487 2.00000
12 -9.3258 2.00000
13 -8.9867 2.00000
14 -8.6173 2.00000
15 -8.4653 2.00000
16 -8.2076 2.00000
17 -7.8795 2.00000
18 -7.6970 2.00000
19 -7.1026 2.00000
20 -6.9406 2.00000
21 -6.7140 2.00000
22 -6.5337 2.00000
23 -6.3381 2.00063
24 -6.1976 2.01267
25 -5.9516 1.99925
26 0.0567 0.00000
27 0.2447 0.00000
28 0.6030 0.00000
29 0.6708 0.00000
30 0.8297 0.00000
31 0.9722 0.00000
32 1.1942 0.00000
33 1.2969 0.00000
34 1.4379 0.00000
35 1.5999 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2245 2.00000
2 -24.0206 2.00000
3 -23.6719 2.00000
4 -23.3419 2.00000
5 -14.0676 2.00000
6 -13.4486 2.00000
7 -12.5902 2.00000
8 -11.5769 2.00000
9 -10.5415 2.00000
10 -9.7900 2.00000
11 -9.4480 2.00000
12 -9.3281 2.00000
13 -8.9854 2.00000
14 -8.6156 2.00000
15 -8.4688 2.00000
16 -8.2085 2.00000
17 -7.8816 2.00000
18 -7.6958 2.00000
19 -7.1001 2.00000
20 -6.9411 2.00000
21 -6.7108 2.00000
22 -6.5369 2.00000
23 -6.3348 2.00068
24 -6.1965 2.01290
25 -5.9444 1.98215
26 0.0916 0.00000
27 0.1868 0.00000
28 0.5783 0.00000
29 0.6381 0.00000
30 0.9326 0.00000
31 1.1063 0.00000
32 1.1737 0.00000
33 1.3123 0.00000
34 1.5016 0.00000
35 1.5829 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
13.674 -16.754 -0.047 -0.021 0.004 0.058 0.027 -0.006
-16.754 20.558 0.059 0.027 -0.006 -0.075 -0.034 0.007
-0.047 0.059 -10.245 0.010 -0.036 12.655 -0.014 0.048
-0.021 0.027 0.010 -10.245 0.060 -0.014 12.655 -0.080
0.004 -0.006 -0.036 0.060 -10.341 0.048 -0.080 12.782
0.058 -0.075 12.655 -0.014 0.048 -15.551 0.019 -0.065
0.027 -0.034 -0.014 12.655 -0.080 0.019 -15.551 0.107
-0.006 0.007 0.048 -0.080 12.782 -0.065 0.107 -15.722
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.162 0.073 -0.014 0.066 0.030 -0.006
0.571 0.140 0.151 0.069 -0.014 0.030 0.014 -0.003
0.162 0.151 2.270 -0.021 0.071 0.282 -0.014 0.050
0.073 0.069 -0.021 2.284 -0.118 -0.014 0.284 -0.082
-0.014 -0.014 0.071 -0.118 2.457 0.050 -0.082 0.412
0.066 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 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 3.82038 996.55389 -125.68006 -58.52809 -27.36625 -579.26515
Hartree 737.31122 1412.85200 694.10384 -60.05928 -14.63043 -424.05615
E(xc) -204.17357 -203.45912 -204.45971 0.07325 -0.00491 -0.27910
Local -1318.12452 -2960.85716 -1165.60588 127.06559 40.87663 992.92846
n-local 17.15687 16.38185 15.73281 0.51363 -0.46240 -0.22381
augment 7.03795 6.38710 8.31853 -0.64783 0.13156 0.36294
Kinetic 746.59848 721.49988 767.02904 -8.18608 1.38588 10.27767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8401307 -3.1085040 -3.0283570 0.2311945 -0.0699194 -0.2551365
in kB -4.5503930 -4.9803746 -4.8519649 0.3704147 -0.1120232 -0.4087740
external PRESSURE = -4.7942442 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.186E+03 0.622E+02 0.337E+02 -.205E+03 -.709E+02 -.183E+01 0.190E+02 0.877E+01 -.359E-04 -.271E-03 0.238E-03
-.591E+02 -.433E+02 0.134E+03 0.543E+02 0.390E+02 -.149E+03 0.483E+01 0.423E+01 0.142E+02 0.495E-03 0.353E-03 0.569E-04
0.138E+02 0.476E+02 -.126E+03 -.118E+00 -.483E+02 0.133E+03 -.137E+02 0.764E+00 -.749E+01 -.653E-03 -.369E-03 0.633E-04
0.111E+03 -.153E+03 0.261E+02 -.144E+03 0.155E+03 -.463E+02 0.324E+02 -.212E+01 0.203E+02 -.611E-03 0.646E-03 0.232E-03
0.117E+03 0.132E+03 -.144E+01 -.120E+03 -.134E+03 0.120E+01 0.285E+01 0.215E+01 0.242E+00 -.696E-03 -.870E-03 -.541E-04
-.163E+03 0.639E+02 0.184E+02 0.166E+03 -.647E+02 -.178E+02 -.347E+01 0.858E+00 -.556E+00 0.796E-03 -.474E-03 0.202E-03
0.790E+02 -.267E+02 -.146E+03 -.806E+02 0.280E+02 0.149E+03 0.157E+01 -.120E+01 -.311E+01 -.512E-03 0.116E-02 0.147E-03
-.202E+02 -.144E+03 0.439E+02 0.198E+02 0.148E+03 -.442E+02 0.493E+00 -.334E+01 0.248E+00 -.110E-03 0.986E-03 0.172E-04
0.120E+02 0.426E+02 -.253E+02 -.121E+02 -.452E+02 0.271E+02 0.190E+00 0.263E+01 -.178E+01 -.731E-04 -.801E-04 0.862E-05
0.443E+02 0.124E+02 0.284E+02 -.468E+02 -.121E+02 -.304E+02 0.244E+01 -.236E+00 0.200E+01 -.392E-04 -.707E-04 0.640E-04
-.336E+02 0.268E+02 0.332E+02 0.352E+02 -.284E+02 -.354E+02 -.156E+01 0.160E+01 0.230E+01 0.531E-04 -.573E-04 -.284E-05
-.419E+02 0.124E+01 -.318E+02 0.436E+02 -.735E+00 0.343E+02 -.176E+01 -.524E+00 -.254E+01 0.758E-04 -.283E-04 0.274E-04
0.479E+02 0.333E+01 -.209E+02 -.510E+02 -.385E+01 0.214E+02 0.312E+01 0.532E+00 -.511E+00 -.268E-04 0.366E-04 0.224E-04
-.129E+02 -.123E+02 -.466E+02 0.145E+02 0.129E+02 0.492E+02 -.161E+01 -.641E+00 -.263E+01 -.243E-04 0.712E-04 0.608E-04
0.299E+02 -.232E+02 0.233E+02 -.329E+02 0.239E+02 -.239E+02 0.303E+01 -.657E+00 0.600E+00 0.691E-04 0.681E-04 0.111E-04
-.246E+02 -.266E+02 0.290E+02 0.265E+02 0.280E+02 -.311E+02 -.188E+01 -.136E+01 0.211E+01 -.489E-04 0.509E-04 0.245E-04
-.217E+02 -.290E+02 -.242E+02 0.225E+02 0.301E+02 0.269E+02 -.792E+00 -.106E+01 -.268E+01 -.302E-04 0.619E-04 -.391E-04
-.636E+02 -.722E+02 -.593E+01 0.708E+02 0.775E+02 0.583E+01 -.683E+01 -.509E+01 0.880E-01 -.428E-03 -.180E-03 0.285E-04
-----------------------------------------------------------------------------------------------
-.175E+02 -.155E+02 -.296E+02 0.142E-13 -.142E-13 -.320E-13 0.175E+02 0.156E+02 0.296E+02 -.180E-02 0.103E-02 0.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67929 2.40684 4.72619 -0.037384 0.018478 0.026951
5.51714 4.75190 3.67751 0.000939 -0.013073 0.001316
3.32016 3.79596 6.58665 0.019705 0.015023 0.005701
2.69464 6.44700 6.19122 -0.323921 -0.343146 0.123876
3.28385 2.48913 5.59296 0.005130 0.009196 0.003735
5.98536 3.31247 4.30585 -0.004477 0.060939 -0.023041
2.64241 5.15191 7.22594 -0.001185 0.098428 -0.066649
5.30046 6.38023 3.74265 0.006246 0.009742 -0.027120
3.19440 1.25776 6.42238 0.006154 -0.002266 -0.006383
2.13149 2.60113 4.65592 0.010328 -0.008953 -0.014911
6.71230 2.56858 3.24545 0.005023 -0.018010 0.040649
6.82433 3.56292 5.51403 0.006501 -0.022899 -0.025068
1.19982 4.89829 7.46305 -0.026705 0.009154 0.018524
3.40626 5.46024 8.46710 -0.021736 -0.015492 0.009859
3.87395 6.70053 3.45116 0.054847 0.007590 -0.012779
6.19188 7.02726 2.74153 0.016708 0.026101 -0.034764
5.66276 6.90861 5.10038 -0.045046 -0.027331 -0.003123
3.48036 7.00441 6.20063 0.328874 0.196519 -0.016772
-----------------------------------------------------------------------------------
total drift: -0.016140 0.008420 0.011936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4084263328 eV
energy without entropy= -90.4240017663 energy(sigma->0) = -90.41361814
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.213
2 1.232 2.980 0.005 4.217
3 1.234 2.977 0.004 4.216
4 1.246 2.947 0.011 4.203
5 0.671 0.956 0.306 1.933
6 0.671 0.956 0.308 1.935
7 0.673 0.959 0.298 1.931
8 0.686 0.978 0.206 1.870
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 0.152
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 0.152
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 159.941
User time (sec): 159.113
System time (sec): 0.828
Elapsed time (sec): 160.354
Maximum memory used (kb): 897464.
Average memory used (kb): N/A
Minor page faults: 156899
Major page faults: 0
Voluntary context switches: 4355