./iterations/neb0_image01_iter79_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 00:09:40
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 0.551 0.475 0.367- 6 1.64 8 1.64
3 0.331 0.380 0.659- 5 1.64 7 1.64
4 0.269 0.645 0.619- 18 0.96 7 1.66
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 1.49 12 1.49 2 1.64 1 1.64
7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.531 0.638 0.374- 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 0.257 0.325- 6 1.49
12 0.682 0.356 0.551- 6 1.49
13 0.120 0.489 0.747- 7 1.48
14 0.340 0.547 0.847- 7 1.49
15 0.388 0.670 0.345- 8 1.49
16 0.620 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.349 0.698 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)
0.467861410 0.241336150 0.473040440
0.551495290 0.475423330 0.367324160
0.331432800 0.379772710 0.659080360
0.269283800 0.644904270 0.619474510
0.328352850 0.249064270 0.559649810
0.598367840 0.331624010 0.430238110
0.263609100 0.515236120 0.722708160
0.530525450 0.638232420 0.373773560
0.319630050 0.126018690 0.642582950
0.213326110 0.259800410 0.465765720
0.671334410 0.256693970 0.324723660
0.682339560 0.356306260 0.550939600
0.119647890 0.489225370 0.746805610
0.339863620 0.546771550 0.846621300
0.388156920 0.670099090 0.344668630
0.619950970 0.703038450 0.273780350
0.565912590 0.690507340 0.510005970
0.348995480 0.698463540 0.619875100
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)
0.46786141 0.24133615 0.47304044
0.55149529 0.47542333 0.36732416
0.33143280 0.37977271 0.65908036
0.26928380 0.64490427 0.61947451
0.32835285 0.24906427 0.55964981
0.59836784 0.33162401 0.43023811
0.26360910 0.51523612 0.72270816
0.53052545 0.63823242 0.37377356
0.31963005 0.12601869 0.64258295
0.21332611 0.25980041 0.46576572
0.67133441 0.25669397 0.32472366
0.68233956 0.35630626 0.55093960
0.11964789 0.48922537 0.74680561
0.33986362 0.54677155 0.84662130
0.38815692 0.67009909 0.34466863
0.61995097 0.70303845 0.27378035
0.56591259 0.69050734 0.51000597
0.34899548 0.69846354 0.61987510
position of ions in cartesian coordinates (Angst):
4.67861410 2.41336150 4.73040440
5.51495290 4.75423330 3.67324160
3.31432800 3.79772710 6.59080360
2.69283800 6.44904270 6.19474510
3.28352850 2.49064270 5.59649810
5.98367840 3.31624010 4.30238110
2.63609100 5.15236120 7.22708160
5.30525450 6.38232420 3.73773560
3.19630050 1.26018690 6.42582950
2.13326110 2.59800410 4.65765720
6.71334410 2.56693970 3.24723660
6.82339560 3.56306260 5.50939600
1.19647890 4.89225370 7.46805610
3.39863620 5.46771550 8.46621300
3.88156920 6.70099090 3.44668630
6.19950970 7.03038450 2.73780350
5.65912590 6.90507340 5.10005970
3.48995480 6.98463540 6.19875100
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4063 (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) : 0.3668564E+03 (-0.1430048E+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 = 874.99434044
-Hartree energ DENC = -2669.00133314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89656866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00599443
eigenvalues EBANDS = -271.75202830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.85637122 eV
energy without entropy = 366.86236565 energy(sigma->0) = 366.85836936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3633973E+03 (-0.3499883E+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 = 874.99434044
-Hartree energ DENC = -2669.00133314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89656866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00248276
eigenvalues EBANDS = -635.15784927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45902744 eV
energy without entropy = 3.45654468 energy(sigma->0) = 3.45819986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9921344E+02 (-0.9887310E+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 = 874.99434044
-Hartree energ DENC = -2669.00133314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89656866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02014848
eigenvalues EBANDS = -734.38895516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75441273 eV
energy without entropy = -95.77456121 energy(sigma->0) = -95.76112889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4460743E+01 (-0.4451475E+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 = 874.99434044
-Hartree energ DENC = -2669.00133314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89656866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02576241
eigenvalues EBANDS = -738.85531226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21515590 eV
energy without entropy = -100.24091831 energy(sigma->0) = -100.22374337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8768863E-01 (-0.8763830E-01)
number of electron 50.0000144 magnetization
augmentation part 2.6738851 magnetization
Broyden mixing:
rms(total) = 0.22229E+01 rms(broyden)= 0.22219E+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 = 874.99434044
-Hartree energ DENC = -2669.00133314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89656866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02533068
eigenvalues EBANDS = -738.94256917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30284453 eV
energy without entropy = -100.32817521 energy(sigma->0) = -100.31128809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8627428E+01 (-0.3120579E+01)
number of electron 50.0000125 magnetization
augmentation part 2.1101187 magnetization
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2772.03092734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66370749
PAW double counting = 3104.79009479 -3043.20562304
entropy T*S EENTRO = 0.01802825
eigenvalues EBANDS = -632.54018795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67541616 eV
energy without entropy = -91.69344441 energy(sigma->0) = -91.68142558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8125100E+00 (-0.1819864E+00)
number of electron 50.0000123 magnetization
augmentation part 2.0237556 magnetization
Broyden mixing:
rms(total) = 0.48409E+00 rms(broyden)= 0.48402E+00
rms(prec ) = 0.59029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
1.1372 1.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2798.17093063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74952259
PAW double counting = 4727.96461397 -4666.49036685
entropy T*S EENTRO = 0.01687861
eigenvalues EBANDS = -607.56211543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86290611 eV
energy without entropy = -90.87978472 energy(sigma->0) = -90.86853232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3809413E+00 (-0.5536929E-01)
number of electron 50.0000124 magnetization
augmentation part 2.0464341 magnetization
Broyden mixing:
rms(total) = 0.16818E+00 rms(broyden)= 0.16817E+00
rms(prec ) = 0.22861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2067 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2813.22439463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99248832
PAW double counting = 5443.75710289 -5382.28612638
entropy T*S EENTRO = 0.01640688
eigenvalues EBANDS = -593.36693351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48196478 eV
energy without entropy = -90.49837166 energy(sigma->0) = -90.48743374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8532015E-01 (-0.1371602E-01)
number of electron 50.0000123 magnetization
augmentation part 2.0499742 magnetization
Broyden mixing:
rms(total) = 0.42864E-01 rms(broyden)= 0.42840E-01
rms(prec ) = 0.85038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.3723 1.1091 1.1091 1.4916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2829.27046105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02568851
PAW double counting = 5753.00255410 -5691.58689320
entropy T*S EENTRO = 0.01617288
eigenvalues EBANDS = -578.21319751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39664464 eV
energy without entropy = -90.41281752 energy(sigma->0) = -90.40203560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5507735E-02 (-0.4688720E-02)
number of electron 50.0000123 magnetization
augmentation part 2.0388586 magnetization
Broyden mixing:
rms(total) = 0.31921E-01 rms(broyden)= 0.31908E-01
rms(prec ) = 0.54000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
2.2805 2.2805 0.9063 1.1159 1.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2838.06212301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39419061
PAW double counting = 5787.52536208 -5726.12448123
entropy T*S EENTRO = 0.01590733
eigenvalues EBANDS = -569.76948431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39113690 eV
energy without entropy = -90.40704423 energy(sigma->0) = -90.39643935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3760789E-02 (-0.6833258E-03)
number of electron 50.0000123 magnetization
augmentation part 2.0409444 magnetization
Broyden mixing:
rms(total) = 0.14434E-01 rms(broyden)= 0.14433E-01
rms(prec ) = 0.32756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
2.6872 1.9462 1.0413 1.1513 1.2339 1.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2839.07458524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34762905
PAW double counting = 5736.61605034 -5675.18316525
entropy T*S EENTRO = 0.01578536
eigenvalues EBANDS = -568.74610359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39489769 eV
energy without entropy = -90.41068305 energy(sigma->0) = -90.40015948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3585048E-02 (-0.7237358E-03)
number of electron 50.0000123 magnetization
augmentation part 2.0456162 magnetization
Broyden mixing:
rms(total) = 0.12951E-01 rms(broyden)= 0.12940E-01
rms(prec ) = 0.23096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
2.6484 2.6023 0.9563 1.1330 1.1330 1.0952 1.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2841.45085893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41489525
PAW double counting = 5732.93036002 -5671.48336501
entropy T*S EENTRO = 0.01568113
eigenvalues EBANDS = -566.45468684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39848274 eV
energy without entropy = -90.41416387 energy(sigma->0) = -90.40370978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2753596E-02 (-0.1443502E-03)
number of electron 50.0000123 magnetization
augmentation part 2.0445722 magnetization
Broyden mixing:
rms(total) = 0.77535E-02 rms(broyden)= 0.77525E-02
rms(prec ) = 0.14701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
3.3751 2.5472 2.0332 0.9275 1.0861 1.0861 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2842.33206914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40022966
PAW double counting = 5713.63750269 -5652.18773827
entropy T*S EENTRO = 0.01567573
eigenvalues EBANDS = -565.56432865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40123634 eV
energy without entropy = -90.41691207 energy(sigma->0) = -90.40646158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2880717E-02 (-0.1420355E-03)
number of electron 50.0000123 magnetization
augmentation part 2.0430520 magnetization
Broyden mixing:
rms(total) = 0.59773E-02 rms(broyden)= 0.59739E-02
rms(prec ) = 0.94007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7221
4.4243 2.4991 2.3385 1.1429 1.1429 1.0742 0.9002 0.9884 0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2843.77003866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43637548
PAW double counting = 5724.92800836 -5663.47946307
entropy T*S EENTRO = 0.01562495
eigenvalues EBANDS = -564.16411575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40411705 eV
energy without entropy = -90.41974200 energy(sigma->0) = -90.40932537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2147187E-02 (-0.4188063E-04)
number of electron 50.0000123 magnetization
augmentation part 2.0419479 magnetization
Broyden mixing:
rms(total) = 0.47112E-02 rms(broyden)= 0.47099E-02
rms(prec ) = 0.68235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7607
5.0691 2.6478 2.3672 1.0706 1.0706 1.3768 1.0623 1.0623 0.9404 0.9404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2844.31754850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45127791
PAW double counting = 5730.02464534 -5668.57927545
entropy T*S EENTRO = 0.01559195
eigenvalues EBANDS = -563.63044711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40626424 eV
energy without entropy = -90.42185618 energy(sigma->0) = -90.41146155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1319940E-02 (-0.7745399E-04)
number of electron 50.0000123 magnetization
augmentation part 2.0438913 magnetization
Broyden mixing:
rms(total) = 0.35652E-02 rms(broyden)= 0.35610E-02
rms(prec ) = 0.49670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
5.8414 2.9949 2.6404 1.7470 1.0172 1.0172 1.1462 1.1462 1.1143 0.9675
0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2844.24853520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43737273
PAW double counting = 5724.35170191 -5662.90184867
entropy T*S EENTRO = 0.01557826
eigenvalues EBANDS = -563.69134485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40758418 eV
energy without entropy = -90.42316244 energy(sigma->0) = -90.41277693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.8394078E-03 (-0.1761668E-04)
number of electron 50.0000123 magnetization
augmentation part 2.0438573 magnetization
Broyden mixing:
rms(total) = 0.21661E-02 rms(broyden)= 0.21656E-02
rms(prec ) = 0.27576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8414
6.4287 3.0414 2.4799 2.0661 1.0029 1.0029 1.1313 1.1313 0.9999 0.9999
0.9749 0.8371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2844.31618027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43681286
PAW double counting = 5726.25481155 -5664.80531857
entropy T*S EENTRO = 0.01558780
eigenvalues EBANDS = -563.62362859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40842359 eV
energy without entropy = -90.42401138 energy(sigma->0) = -90.41361952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1634788E-03 (-0.4284440E-05)
number of electron 50.0000123 magnetization
augmentation part 2.0438200 magnetization
Broyden mixing:
rms(total) = 0.13995E-02 rms(broyden)= 0.13992E-02
rms(prec ) = 0.18427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
6.6111 3.2455 2.4777 2.4777 1.5810 1.0256 1.0256 1.1566 1.1566 1.0732
1.0732 0.8788 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2844.26463086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43347604
PAW double counting = 5725.53633279 -5664.08639537
entropy T*S EENTRO = 0.01558433
eigenvalues EBANDS = -563.67244563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40858707 eV
energy without entropy = -90.42417140 energy(sigma->0) = -90.41378184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2492881E-03 (-0.5736820E-05)
number of electron 50.0000123 magnetization
augmentation part 2.0433569 magnetization
Broyden mixing:
rms(total) = 0.50573E-03 rms(broyden)= 0.50462E-03
rms(prec ) = 0.70009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9284
7.2802 4.0405 2.6484 2.3288 1.6645 0.9995 0.9995 1.1153 1.1153 1.0750
1.0750 0.9505 0.8522 0.8522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2844.28235221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43485484
PAW double counting = 5727.67311936 -5666.22364773
entropy T*S EENTRO = 0.01557667
eigenvalues EBANDS = -563.65587892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40883635 eV
energy without entropy = -90.42441302 energy(sigma->0) = -90.41402858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2968354E-04 (-0.5404281E-06)
number of electron 50.0000123 magnetization
augmentation part 2.0433091 magnetization
Broyden mixing:
rms(total) = 0.55900E-03 rms(broyden)= 0.55885E-03
rms(prec ) = 0.69894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9029
7.4245 4.0589 2.6390 2.2195 1.9009 1.0446 1.0446 1.0965 1.0965 1.1520
1.1520 0.9570 0.9570 0.9510 0.8497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2844.28111579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43485193
PAW double counting = 5727.81255820 -5666.36321289
entropy T*S EENTRO = 0.01557862
eigenvalues EBANDS = -563.65701775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40886604 eV
energy without entropy = -90.42444466 energy(sigma->0) = -90.41405891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.3300856E-04 (-0.5709063E-06)
number of electron 50.0000123 magnetization
augmentation part 2.0433128 magnetization
Broyden mixing:
rms(total) = 0.48868E-03 rms(broyden)= 0.48856E-03
rms(prec ) = 0.61633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
7.7329 4.6028 2.8182 2.6413 2.0656 1.4783 1.0245 1.0245 1.1482 1.1482
1.1298 1.1298 0.9232 0.9232 0.9020 0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2844.28438956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43533935
PAW double counting = 5727.33688012 -5665.88771629
entropy T*S EENTRO = 0.01558152
eigenvalues EBANDS = -563.65408583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40889905 eV
energy without entropy = -90.42448057 energy(sigma->0) = -90.41409289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2417893E-04 (-0.4446755E-06)
number of electron 50.0000123 magnetization
augmentation part 2.0433484 magnetization
Broyden mixing:
rms(total) = 0.31521E-03 rms(broyden)= 0.31515E-03
rms(prec ) = 0.39751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
7.7750 4.6176 2.7833 2.7833 2.1446 1.7777 1.0219 1.0219 1.0858 1.0858
1.0855 1.0855 0.9791 0.9791 0.9006 0.8578 0.7647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2844.26823921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43455390
PAW double counting = 5726.56204378 -5665.11278620
entropy T*S EENTRO = 0.01558062
eigenvalues EBANDS = -563.66956774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40892322 eV
energy without entropy = -90.42450384 energy(sigma->0) = -90.41411676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2645442E-05 (-0.4067051E-06)
number of electron 50.0000123 magnetization
augmentation part 2.0433484 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.99434044
-Hartree energ DENC = -2844.26103016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43408506
PAW double counting = 5726.35484632 -5664.90544922
entropy T*S EENTRO = 0.01557791
eigenvalues EBANDS = -563.67644742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40892587 eV
energy without entropy = -90.42450378 energy(sigma->0) = -90.41411851
--------------------------------------------------------------------------------------------------------
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 -79.6633 2 -79.7039 3 -79.6865 4 -79.6327 5 -93.1257
6 -93.1004 7 -92.9996 8 -92.8088 9 -39.6691 10 -39.6496
11 -39.6507 12 -39.6207 13 -39.6554 14 -39.6346 15 -39.7125
16 -39.7322 17 -39.8385 18 -44.0735
E-fermi : -5.7866 XC(G=0): -2.6510 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2365 2.00000
2 -24.0343 2.00000
3 -23.6857 2.00000
4 -23.3500 2.00000
5 -14.0773 2.00000
6 -13.4529 2.00000
7 -12.5911 2.00000
8 -11.5808 2.00000
9 -10.5526 2.00000
10 -9.7917 2.00000
11 -9.4506 2.00000
12 -9.3307 2.00000
13 -8.9955 2.00000
14 -8.6283 2.00000
15 -8.4710 2.00000
16 -8.2158 2.00000
17 -7.8888 2.00000
18 -7.7092 2.00000
19 -7.0990 2.00000
20 -6.9433 2.00000
21 -6.7094 2.00000
22 -6.5413 2.00000
23 -6.3363 2.00071
24 -6.2048 2.01178
25 -5.9505 1.98982
26 0.0124 0.00000
27 0.0364 0.00000
28 0.5622 0.00000
29 0.6455 0.00000
30 0.7191 0.00000
31 1.1367 0.00000
32 1.3880 0.00000
33 1.5159 0.00000
34 1.6291 0.00000
35 1.7020 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2371 2.00000
2 -24.0348 2.00000
3 -23.6862 2.00000
4 -23.3505 2.00000
5 -14.0776 2.00000
6 -13.4532 2.00000
7 -12.5916 2.00000
8 -11.5812 2.00000
9 -10.5521 2.00000
10 -9.7916 2.00000
11 -9.4527 2.00000
12 -9.3314 2.00000
13 -8.9954 2.00000
14 -8.6288 2.00000
15 -8.4708 2.00000
16 -8.2158 2.00000
17 -7.8899 2.00000
18 -7.7098 2.00000
19 -7.1016 2.00000
20 -6.9449 2.00000
21 -6.7101 2.00000
22 -6.5423 2.00000
23 -6.3383 2.00068
24 -6.2008 2.01262
25 -5.9543 1.99860
26 0.0441 0.00000
27 0.1507 0.00000
28 0.5591 0.00000
29 0.6719 0.00000
30 0.7682 0.00000
31 0.9412 0.00000
32 1.2782 0.00000
33 1.4544 0.00000
34 1.6603 0.00000
35 1.7066 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2370 2.00000
2 -24.0348 2.00000
3 -23.6861 2.00000
4 -23.3505 2.00000
5 -14.0771 2.00000
6 -13.4529 2.00000
7 -12.5931 2.00000
8 -11.5816 2.00000
9 -10.5500 2.00000
10 -9.7919 2.00000
11 -9.4507 2.00000
12 -9.3335 2.00000
13 -8.9951 2.00000
14 -8.6275 2.00000
15 -8.4751 2.00000
16 -8.2178 2.00000
17 -7.8919 2.00000
18 -7.7092 2.00000
19 -7.0979 2.00000
20 -6.9451 2.00000
21 -6.7081 2.00000
22 -6.5451 2.00000
23 -6.3340 2.00075
24 -6.2053 2.01168
25 -5.9448 1.97552
26 0.0224 0.00000
27 0.0525 0.00000
28 0.5092 0.00000
29 0.6619 0.00000
30 0.9473 0.00000
31 0.9855 0.00000
32 1.1211 0.00000
33 1.5159 0.00000
34 1.5714 0.00000
35 1.7095 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2371 2.00000
2 -24.0348 2.00000
3 -23.6861 2.00000
4 -23.3504 2.00000
5 -14.0777 2.00000
6 -13.4530 2.00000
7 -12.5915 2.00000
8 -11.5816 2.00000
9 -10.5524 2.00000
10 -9.7923 2.00000
11 -9.4522 2.00000
12 -9.3310 2.00000
13 -8.9950 2.00000
14 -8.6279 2.00000
15 -8.4714 2.00000
16 -8.2168 2.00000
17 -7.8898 2.00000
18 -7.7101 2.00000
19 -7.1009 2.00000
20 -6.9418 2.00000
21 -6.7097 2.00000
22 -6.5425 2.00000
23 -6.3382 2.00068
24 -6.2057 2.01161
25 -5.9517 1.99254
26 0.0448 0.00000
27 0.1541 0.00000
28 0.4798 0.00000
29 0.6937 0.00000
30 0.7703 0.00000
31 1.0180 0.00000
32 1.2345 0.00000
33 1.4339 0.00000
34 1.5921 0.00000
35 1.7198 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2371 2.00000
2 -24.0348 2.00000
3 -23.6862 2.00000
4 -23.3504 2.00000
5 -14.0771 2.00000
6 -13.4529 2.00000
7 -12.5932 2.00000
8 -11.5813 2.00000
9 -10.5493 2.00000
10 -9.7914 2.00000
11 -9.4523 2.00000
12 -9.3338 2.00000
13 -8.9946 2.00000
14 -8.6274 2.00000
15 -8.4746 2.00000
16 -8.2170 2.00000
17 -7.8924 2.00000
18 -7.7090 2.00000
19 -7.0998 2.00000
20 -6.9459 2.00000
21 -6.7079 2.00000
22 -6.5453 2.00000
23 -6.3354 2.00073
24 -6.2003 2.01273
25 -5.9480 1.98367
26 0.0445 0.00000
27 0.1346 0.00000
28 0.5838 0.00000
29 0.7124 0.00000
30 0.8364 0.00000
31 1.0305 0.00000
32 1.2012 0.00000
33 1.3014 0.00000
34 1.5445 0.00000
35 1.5643 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2369 2.00000
2 -24.0347 2.00000
3 -23.6862 2.00000
4 -23.3506 2.00000
5 -14.0772 2.00000
6 -13.4527 2.00000
7 -12.5933 2.00000
8 -11.5816 2.00000
9 -10.5495 2.00000
10 -9.7923 2.00000
11 -9.4518 2.00000
12 -9.3334 2.00000
13 -8.9941 2.00000
14 -8.6266 2.00000
15 -8.4752 2.00000
16 -8.2181 2.00000
17 -7.8924 2.00000
18 -7.7095 2.00000
19 -7.0988 2.00000
20 -6.9430 2.00000
21 -6.7076 2.00000
22 -6.5456 2.00000
23 -6.3352 2.00073
24 -6.2052 2.01170
25 -5.9447 1.97517
26 0.0937 0.00000
27 0.1016 0.00000
28 0.5031 0.00000
29 0.6974 0.00000
30 0.8232 0.00000
31 1.0282 0.00000
32 1.1610 0.00000
33 1.3726 0.00000
34 1.4987 0.00000
35 1.7351 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2369 2.00000
2 -24.0348 2.00000
3 -23.6860 2.00000
4 -23.3505 2.00000
5 -14.0776 2.00000
6 -13.4530 2.00000
7 -12.5917 2.00000
8 -11.5814 2.00000
9 -10.5516 2.00000
10 -9.7919 2.00000
11 -9.4537 2.00000
12 -9.3314 2.00000
13 -8.9945 2.00000
14 -8.6278 2.00000
15 -8.4709 2.00000
16 -8.2162 2.00000
17 -7.8904 2.00000
18 -7.7099 2.00000
19 -7.1027 2.00000
20 -6.9426 2.00000
21 -6.7093 2.00000
22 -6.5430 2.00000
23 -6.3396 2.00065
24 -6.2007 2.01264
25 -5.9546 1.99907
26 0.0570 0.00000
27 0.2494 0.00000
28 0.6043 0.00000
29 0.6735 0.00000
30 0.8272 0.00000
31 0.9750 0.00000
32 1.1970 0.00000
33 1.2980 0.00000
34 1.4384 0.00000
35 1.5948 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2366 2.00000
2 -24.0344 2.00000
3 -23.6857 2.00000
4 -23.3501 2.00000
5 -14.0770 2.00000
6 -13.4525 2.00000
7 -12.5930 2.00000
8 -11.5811 2.00000
9 -10.5486 2.00000
10 -9.7915 2.00000
11 -9.4531 2.00000
12 -9.3334 2.00000
13 -8.9932 2.00000
14 -8.6260 2.00000
15 -8.4742 2.00000
16 -8.2171 2.00000
17 -7.8925 2.00000
18 -7.7088 2.00000
19 -7.1003 2.00000
20 -6.9431 2.00000
21 -6.7067 2.00000
22 -6.5457 2.00000
23 -6.3360 2.00072
24 -6.1998 2.01285
25 -5.9475 1.98235
26 0.0955 0.00000
27 0.1881 0.00000
28 0.5780 0.00000
29 0.6448 0.00000
30 0.9344 0.00000
31 1.1089 0.00000
32 1.1715 0.00000
33 1.3078 0.00000
34 1.5008 0.00000
35 1.5729 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
13.675 -16.755 -0.046 -0.021 0.005 0.058 0.026 -0.006
-16.755 20.559 0.059 0.027 -0.006 -0.074 -0.034 0.007
-0.046 0.059 -10.245 0.011 -0.036 12.655 -0.015 0.048
-0.021 0.027 0.011 -10.246 0.060 -0.015 12.656 -0.080
0.005 -0.006 -0.036 0.060 -10.341 0.048 -0.080 12.783
0.058 -0.074 12.655 -0.015 0.048 -15.551 0.019 -0.065
0.026 -0.034 -0.015 12.656 -0.080 0.019 -15.552 0.108
-0.006 0.007 0.048 -0.080 12.783 -0.065 0.108 -15.723
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.161 0.072 -0.015 0.065 0.029 -0.006
0.571 0.140 0.150 0.068 -0.015 0.030 0.013 -0.003
0.161 0.150 2.271 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.285 -0.119 -0.015 0.285 -0.083
-0.015 -0.015 0.072 -0.119 2.458 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 6.02815 992.94095 -123.97681 -58.36799 -29.27938 -581.41535
Hartree 737.72166 1410.72929 695.83542 -59.93456 -15.48615 -424.72889
E(xc) -204.21177 -203.51633 -204.50489 0.07159 -0.00703 -0.28295
Local -1320.05141 -2955.66878 -1169.15238 126.66814 43.48249 995.50828
n-local 17.14260 16.43048 15.72639 0.52227 -0.50281 -0.27684
augment 7.00386 6.42132 8.32667 -0.64292 0.14334 0.37948
Kinetic 746.29216 722.25412 767.24542 -8.10520 1.58988 10.63884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5417043 -2.8758982 -2.9671265 0.2113252 -0.0596552 -0.1774227
in kB -4.0722611 -4.6076989 -4.7538628 0.3385805 -0.0955782 -0.2842626
external PRESSURE = -4.4779409 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.185E+03 0.615E+02 0.340E+02 -.204E+03 -.701E+02 -.187E+01 0.189E+02 0.858E+01 -.626E-04 -.626E-04 0.296E-03
-.585E+02 -.429E+02 0.135E+03 0.535E+02 0.386E+02 -.149E+03 0.506E+01 0.423E+01 0.142E+02 0.579E-03 0.401E-03 0.278E-03
0.140E+02 0.480E+02 -.126E+03 -.300E+00 -.489E+02 0.133E+03 -.136E+02 0.824E+00 -.752E+01 -.681E-03 -.363E-03 0.210E-04
0.112E+03 -.154E+03 0.259E+02 -.145E+03 0.157E+03 -.459E+02 0.329E+02 -.295E+01 0.200E+02 -.629E-03 0.638E-03 0.276E-03
0.116E+03 0.132E+03 -.162E+01 -.119E+03 -.134E+03 0.135E+01 0.284E+01 0.221E+01 0.288E+00 -.795E-03 -.824E-03 0.356E-04
-.163E+03 0.640E+02 0.190E+02 0.166E+03 -.648E+02 -.184E+02 -.351E+01 0.849E+00 -.651E+00 0.965E-03 -.704E-03 0.346E-03
0.798E+02 -.269E+02 -.146E+03 -.813E+02 0.281E+02 0.149E+03 0.150E+01 -.114E+01 -.308E+01 -.511E-03 0.115E-02 0.117E-03
-.210E+02 -.145E+03 0.440E+02 0.204E+02 0.148E+03 -.442E+02 0.674E+00 -.323E+01 0.205E+00 -.151E-03 0.132E-02 0.478E-04
0.119E+02 0.426E+02 -.253E+02 -.120E+02 -.453E+02 0.271E+02 0.187E+00 0.263E+01 -.178E+01 -.786E-04 -.672E-04 0.733E-05
0.443E+02 0.125E+02 0.284E+02 -.467E+02 -.123E+02 -.304E+02 0.244E+01 -.226E+00 0.200E+01 -.308E-04 -.675E-04 0.786E-04
-.336E+02 0.269E+02 0.330E+02 0.352E+02 -.285E+02 -.352E+02 -.157E+01 0.161E+01 0.228E+01 0.568E-04 -.587E-04 -.429E-07
-.419E+02 0.129E+01 -.318E+02 0.437E+02 -.776E+00 0.343E+02 -.177E+01 -.513E+00 -.255E+01 0.704E-04 -.277E-04 0.285E-04
0.479E+02 0.344E+01 -.209E+02 -.510E+02 -.397E+01 0.215E+02 0.312E+01 0.554E+00 -.525E+00 -.160E-04 0.395E-04 0.206E-04
-.129E+02 -.124E+02 -.466E+02 0.145E+02 0.131E+02 0.493E+02 -.161E+01 -.661E+00 -.263E+01 -.337E-04 0.717E-04 0.481E-04
0.300E+02 -.233E+02 0.232E+02 -.331E+02 0.240E+02 -.238E+02 0.304E+01 -.656E+00 0.602E+00 0.596E-04 0.674E-04 0.118E-04
-.246E+02 -.266E+02 0.289E+02 0.265E+02 0.280E+02 -.310E+02 -.188E+01 -.136E+01 0.210E+01 -.454E-04 0.540E-04 0.196E-04
-.216E+02 -.290E+02 -.243E+02 0.223E+02 0.300E+02 0.270E+02 -.772E+00 -.105E+01 -.269E+01 -.270E-04 0.590E-04 -.287E-04
-.652E+02 -.708E+02 -.545E+01 0.727E+02 0.761E+02 0.528E+01 -.703E+01 -.497E+01 0.135E+00 -.455E-03 -.185E-03 0.331E-04
-----------------------------------------------------------------------------------------------
-.181E+02 -.150E+02 -.289E+02 -.128E-12 0.426E-13 -.195E-13 0.181E+02 0.151E+02 0.289E+02 -.179E-02 0.143E-02 0.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67861 2.41336 4.73040 -0.028914 0.009607 0.006446
5.51495 4.75423 3.67324 0.021733 -0.044853 -0.017078
3.31433 3.79773 6.59080 0.047957 -0.042892 -0.028945
2.69284 6.44904 6.19475 -0.472372 -0.439239 0.114151
3.28353 2.49064 5.59650 0.001049 0.028342 0.015748
5.98368 3.31624 4.30238 0.008544 0.020093 -0.002811
2.63609 5.15236 7.22708 0.001041 0.129686 -0.034076
5.30525 6.38232 3.73774 0.026506 0.040041 -0.013678
3.19630 1.26019 6.42583 0.008369 -0.015079 0.002554
2.13326 2.59800 4.65766 -0.004714 -0.004457 -0.019162
6.71334 2.56694 3.24724 -0.012249 -0.009506 0.030059
6.82340 3.56306 5.50940 0.019564 -0.002362 -0.011276
1.19648 4.89225 7.46806 -0.052027 0.028284 0.010274
3.39864 5.46772 8.46621 -0.011778 -0.027264 0.030191
3.88157 6.70099 3.44669 0.004870 0.030162 -0.032105
6.19951 7.03038 2.73780 0.006829 0.014239 -0.010714
5.65913 6.90507 5.10006 -0.029269 -0.019657 -0.011201
3.48995 6.98464 6.19875 0.464862 0.304855 -0.028377
-----------------------------------------------------------------------------------
total drift: -0.012492 0.019897 0.006389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4089258703 eV
energy without entropy= -90.4245037801 energy(sigma->0) = -90.41411851
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.214
2 1.232 2.981 0.005 4.217
3 1.234 2.978 0.004 4.217
4 1.246 2.948 0.011 4.205
5 0.671 0.957 0.306 1.934
6 0.671 0.957 0.308 1.937
7 0.674 0.961 0.300 1.935
8 0.687 0.979 0.206 1.872
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 0.153 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 0.157 0.006 0.000 0.164
--------------------------------------------------
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): 147.793
User time (sec): 146.525
System time (sec): 1.268
Elapsed time (sec): 147.914
Maximum memory used (kb): 889880.
Average memory used (kb): N/A
Minor page faults: 172478
Major page faults: 0
Voluntary context switches: 2113