./iterations/neb0_image04_iter64_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 23:27:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.228 0.483- 5 1.65 6 1.65
2 0.521 0.479 0.402- 6 1.64 8 1.66
3 0.328 0.366 0.671- 7 1.63 5 1.65
4 0.339 0.609 0.577- 18 0.96 7 1.66
5 0.331 0.233 0.573- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.587 0.333 0.438- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.278 0.518 0.701- 14 1.48 13 1.49 3 1.63 4 1.66
8 0.523 0.645 0.405- 16 1.46 17 1.49 15 1.51 2 1.66
9 0.331 0.117 0.665- 5 1.48
10 0.213 0.234 0.481- 5 1.49
11 0.653 0.274 0.318- 6 1.49
12 0.685 0.349 0.551- 6 1.50
13 0.129 0.528 0.702- 7 1.49
14 0.338 0.563 0.829- 7 1.48
15 0.396 0.725 0.395- 8 1.51
16 0.582 0.684 0.276- 8 1.46
17 0.602 0.693 0.521- 8 1.49
18 0.307 0.694 0.543- 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)
0.467765110 0.227657120 0.482714720
0.520669190 0.478677180 0.401846140
0.328288410 0.365851760 0.670778760
0.338952720 0.609125290 0.576809890
0.330501690 0.233131400 0.573482530
0.586507150 0.333444980 0.438107380
0.277889220 0.518128600 0.701308590
0.523206930 0.644987260 0.404568390
0.330783160 0.116718580 0.665096380
0.212796620 0.233702790 0.481376000
0.652806640 0.274367530 0.318040540
0.684650060 0.349329830 0.550716230
0.129388510 0.527988410 0.702107050
0.338317220 0.563309110 0.829128960
0.395962400 0.725485870 0.394722330
0.581883320 0.683679850 0.276241750
0.602487610 0.693179950 0.520733150
0.307230160 0.693752440 0.543279230
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)
0.46776511 0.22765712 0.48271472
0.52066919 0.47867718 0.40184614
0.32828841 0.36585176 0.67077876
0.33895272 0.60912529 0.57680989
0.33050169 0.23313140 0.57348253
0.58650715 0.33344498 0.43810738
0.27788922 0.51812860 0.70130859
0.52320693 0.64498726 0.40456839
0.33078316 0.11671858 0.66509638
0.21279662 0.23370279 0.48137600
0.65280664 0.27436753 0.31804054
0.68465006 0.34932983 0.55071623
0.12938851 0.52798841 0.70210705
0.33831722 0.56330911 0.82912896
0.39596240 0.72548587 0.39472233
0.58188332 0.68367985 0.27624175
0.60248761 0.69317995 0.52073315
0.30723016 0.69375244 0.54327923
position of ions in cartesian coordinates (Angst):
4.67765110 2.27657120 4.82714720
5.20669190 4.78677180 4.01846140
3.28288410 3.65851760 6.70778760
3.38952720 6.09125290 5.76809890
3.30501690 2.33131400 5.73482530
5.86507150 3.33444980 4.38107380
2.77889220 5.18128600 7.01308590
5.23206930 6.44987260 4.04568390
3.30783160 1.16718580 6.65096380
2.12796620 2.33702790 4.81376000
6.52806640 2.74367530 3.18040540
6.84650060 3.49329830 5.50716230
1.29388510 5.27988410 7.02107050
3.38317220 5.63309110 8.29128960
3.95962400 7.25485870 3.94722330
5.81883320 6.83679850 2.76241750
6.02487610 6.93179950 5.20733150
3.07230160 6.93752440 5.43279230
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1349
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3707760E+03 (-0.1431436E+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 = 1054.54124134
-Hartree energ DENC = -2847.36024868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26678611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01185452
eigenvalues EBANDS = -269.38472597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.77601628 eV
energy without entropy = 370.78787080 energy(sigma->0) = 370.77996779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3663561E+03 (-0.3538115E+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 = 1054.54124134
-Hartree energ DENC = -2847.36024868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26678611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00322318
eigenvalues EBANDS = -635.75590802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.41991193 eV
energy without entropy = 4.41668874 energy(sigma->0) = 4.41883753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9971143E+02 (-0.9938441E+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 = 1054.54124134
-Hartree energ DENC = -2847.36024868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26678611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721130
eigenvalues EBANDS = -735.49132868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.29152062 eV
energy without entropy = -95.31873192 energy(sigma->0) = -95.30059105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4421077E+01 (-0.4411065E+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 = 1054.54124134
-Hartree energ DENC = -2847.36024868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26678611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03811437
eigenvalues EBANDS = -739.92330884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.71259770 eV
energy without entropy = -99.75071207 energy(sigma->0) = -99.72530249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8568662E-01 (-0.8564566E-01)
number of electron 50.0000121 magnetization
augmentation part 2.6732175 magnetization
Broyden mixing:
rms(total) = 0.22152E+01 rms(broyden)= 0.22141E+01
rms(prec ) = 0.27232E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -2847.36024868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26678611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03771616
eigenvalues EBANDS = -740.00859724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79828432 eV
energy without entropy = -99.83600048 energy(sigma->0) = -99.81085637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8492938E+01 (-0.3001959E+01)
number of electron 50.0000099 magnetization
augmentation part 2.1196117 magnetization
Broyden mixing:
rms(total) = 0.11579E+01 rms(broyden)= 0.11576E+01
rms(prec ) = 0.12938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
1.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -2949.60888976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89948814
PAW double counting = 3094.14403405 -3032.54729278
entropy T*S EENTRO = 0.02821912
eigenvalues EBANDS = -634.39729790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30534659 eV
energy without entropy = -91.33356571 energy(sigma->0) = -91.31475296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8450106E+00 (-0.1756666E+00)
number of electron 50.0000096 magnetization
augmentation part 2.0307253 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47951E+00
rms(prec ) = 0.58856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.1292 1.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -2976.46847702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99692191
PAW double counting = 4708.33006717 -4646.85954280
entropy T*S EENTRO = 0.02761266
eigenvalues EBANDS = -608.66331047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46033601 eV
energy without entropy = -90.48794867 energy(sigma->0) = -90.46954023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3979562E+00 (-0.5545708E-01)
number of electron 50.0000097 magnetization
augmentation part 2.0524781 magnetization
Broyden mixing:
rms(total) = 0.16577E+00 rms(broyden)= 0.16575E+00
rms(prec ) = 0.23102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.1791 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -2991.97243666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23503382
PAW double counting = 5414.80484321 -5353.33900779
entropy T*S EENTRO = 0.02545987
eigenvalues EBANDS = -593.99266483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06237984 eV
energy without entropy = -90.08783971 energy(sigma->0) = -90.07086647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9551538E-01 (-0.1366337E-01)
number of electron 50.0000097 magnetization
augmentation part 2.0559898 magnetization
Broyden mixing:
rms(total) = 0.44635E-01 rms(broyden)= 0.44610E-01
rms(prec ) = 0.92758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
2.3781 1.1084 1.1084 1.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3008.25098220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24004957
PAW double counting = 5694.63333496 -5633.22083959
entropy T*S EENTRO = 0.01975669
eigenvalues EBANDS = -578.56457643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96686446 eV
energy without entropy = -89.98662115 energy(sigma->0) = -89.97345003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1042584E-01 (-0.5644448E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0445122 magnetization
Broyden mixing:
rms(total) = 0.34883E-01 rms(broyden)= 0.34866E-01
rms(prec ) = 0.60624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
2.3165 2.3165 0.9491 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3017.72260364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62531643
PAW double counting = 5725.58325127 -5664.18535357
entropy T*S EENTRO = 0.01590985
eigenvalues EBANDS = -569.44935150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95643862 eV
energy without entropy = -89.97234847 energy(sigma->0) = -89.96174191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3776111E-02 (-0.1476278E-02)
number of electron 50.0000097 magnetization
augmentation part 2.0513740 magnetization
Broyden mixing:
rms(total) = 0.14852E-01 rms(broyden)= 0.14845E-01
rms(prec ) = 0.34461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
2.5977 2.1748 0.9536 1.2733 1.1683 1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3018.77135203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53528830
PAW double counting = 5652.99975173 -5591.55344375
entropy T*S EENTRO = 0.01575125
eigenvalues EBANDS = -568.36260277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96021473 eV
energy without entropy = -89.97596598 energy(sigma->0) = -89.96546515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1380424E-02 (-0.4266076E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0515012 magnetization
Broyden mixing:
rms(total) = 0.13293E-01 rms(broyden)= 0.13290E-01
rms(prec ) = 0.24724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5894
2.7140 2.7140 0.9354 1.2191 1.2191 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3021.78734406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64276253
PAW double counting = 5666.75222017 -5605.30308682
entropy T*S EENTRO = 0.01528174
eigenvalues EBANDS = -565.45782126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96159516 eV
energy without entropy = -89.97687690 energy(sigma->0) = -89.96668907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3926006E-02 (-0.3241580E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0484068 magnetization
Broyden mixing:
rms(total) = 0.77267E-02 rms(broyden)= 0.77230E-02
rms(prec ) = 0.14706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7426
3.9200 2.5120 2.2630 0.9468 1.0943 1.0943 1.0551 1.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3023.37924151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65899815
PAW double counting = 5661.54527802 -5600.09416897
entropy T*S EENTRO = 0.01459728
eigenvalues EBANDS = -563.88737668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96552116 eV
energy without entropy = -89.98011845 energy(sigma->0) = -89.97038693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3458352E-02 (-0.1270101E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0483049 magnetization
Broyden mixing:
rms(total) = 0.65750E-02 rms(broyden)= 0.65734E-02
rms(prec ) = 0.98226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
4.4907 2.5303 2.2827 1.1641 1.1641 1.0625 0.9093 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3024.62452261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68673743
PAW double counting = 5670.28119776 -5608.82714728
entropy T*S EENTRO = 0.01452126
eigenvalues EBANDS = -562.67615862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96897952 eV
energy without entropy = -89.98350077 energy(sigma->0) = -89.97381993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1826864E-02 (-0.3662051E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0484033 magnetization
Broyden mixing:
rms(total) = 0.30075E-02 rms(broyden)= 0.30065E-02
rms(prec ) = 0.55467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8030
5.4816 2.6783 2.1713 1.4572 1.0760 1.0760 1.1442 1.1442 0.9308 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3024.81432376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68517692
PAW double counting = 5666.19703750 -5604.74423438
entropy T*S EENTRO = 0.01462563
eigenvalues EBANDS = -562.48548083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97080638 eV
energy without entropy = -89.98543201 energy(sigma->0) = -89.97568159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1895394E-02 (-0.4093860E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0493887 magnetization
Broyden mixing:
rms(total) = 0.26345E-02 rms(broyden)= 0.26325E-02
rms(prec ) = 0.39830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
6.0735 3.0127 2.4921 1.8746 1.0169 1.0169 1.1397 1.1397 1.0936 0.9140
0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3024.77539915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67246581
PAW double counting = 5663.48457770 -5602.03043359
entropy T*S EENTRO = 0.01470967
eigenvalues EBANDS = -562.51501475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97270177 eV
energy without entropy = -89.98741145 energy(sigma->0) = -89.97760500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.1008167E-02 (-0.8291923E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0494849 magnetization
Broyden mixing:
rms(total) = 0.23868E-02 rms(broyden)= 0.23867E-02
rms(prec ) = 0.30777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
6.5468 3.1747 2.4503 2.2675 1.1001 1.1001 1.3315 1.1375 1.1375 0.9549
0.9549 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3024.82260471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67125274
PAW double counting = 5664.34446415 -5602.89098030
entropy T*S EENTRO = 0.01470243
eigenvalues EBANDS = -562.46693679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97370994 eV
energy without entropy = -89.98841237 energy(sigma->0) = -89.97861075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4282488E-03 (-0.1214349E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0492516 magnetization
Broyden mixing:
rms(total) = 0.90198E-03 rms(broyden)= 0.90040E-03
rms(prec ) = 0.12034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9297
6.9960 3.7186 2.4838 2.3132 1.4401 1.1038 1.1038 1.0591 1.0591 1.0140
1.0140 0.8901 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3024.80437829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66965779
PAW double counting = 5665.64313780 -5604.18974955
entropy T*S EENTRO = 0.01464446
eigenvalues EBANDS = -562.48384295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97413819 eV
energy without entropy = -89.98878265 energy(sigma->0) = -89.97901968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9767166E-04 (-0.1091162E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0491881 magnetization
Broyden mixing:
rms(total) = 0.65219E-03 rms(broyden)= 0.65206E-03
rms(prec ) = 0.85964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9631
7.4719 3.8787 2.5911 2.3031 1.6715 1.1583 1.1583 1.1460 1.1460 1.0814
1.0814 1.0137 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3024.80516274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66963804
PAW double counting = 5666.23217269 -5604.77895165
entropy T*S EENTRO = 0.01465593
eigenvalues EBANDS = -562.48298068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97423586 eV
energy without entropy = -89.98889179 energy(sigma->0) = -89.97912117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.8487300E-04 (-0.1390160E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0490421 magnetization
Broyden mixing:
rms(total) = 0.35092E-03 rms(broyden)= 0.35051E-03
rms(prec ) = 0.47125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9894
7.6658 4.4941 2.6710 2.3638 2.1512 1.1223 1.1223 1.3313 1.1091 1.1091
0.9857 0.9857 0.9070 0.9116 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3024.81726652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67067828
PAW double counting = 5666.87792843 -5605.42488870
entropy T*S EENTRO = 0.01466513
eigenvalues EBANDS = -562.47182988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97432073 eV
energy without entropy = -89.98898586 energy(sigma->0) = -89.97920911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3761582E-04 (-0.4506137E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0490431 magnetization
Broyden mixing:
rms(total) = 0.31549E-03 rms(broyden)= 0.31545E-03
rms(prec ) = 0.39009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9846
7.7965 4.7143 2.7773 2.5846 2.0826 1.5163 1.1415 1.1415 1.0749 1.0749
1.1206 1.1206 0.9174 0.9174 0.8864 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3024.81054912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67046752
PAW double counting = 5666.71229136 -5605.25917190
entropy T*S EENTRO = 0.01466810
eigenvalues EBANDS = -562.47845685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97435835 eV
energy without entropy = -89.98902645 energy(sigma->0) = -89.97924771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1373837E-04 (-0.2355184E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0490914 magnetization
Broyden mixing:
rms(total) = 0.12424E-03 rms(broyden)= 0.12415E-03
rms(prec ) = 0.15502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9571
7.7807 4.8224 2.8979 2.5773 1.9306 1.6564 1.1180 1.1180 1.0576 1.0576
1.1989 1.1989 1.0469 1.0469 0.9276 0.9276 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3024.80172988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67000346
PAW double counting = 5666.27186111 -5604.81859429
entropy T*S EENTRO = 0.01466866
eigenvalues EBANDS = -562.48697369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97437209 eV
energy without entropy = -89.98904075 energy(sigma->0) = -89.97926164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.4293277E-05 (-0.1613157E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0490914 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.54124134
-Hartree energ DENC = -3024.79568701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66965705
PAW double counting = 5665.98009239 -5604.52669697
entropy T*S EENTRO = 0.01466459
eigenvalues EBANDS = -562.49279898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97437638 eV
energy without entropy = -89.98904097 energy(sigma->0) = -89.97926458
--------------------------------------------------------------------------------------------------------
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 -79.5808 2 -79.4522 3 -79.7797 4 -79.9122 5 -93.1391
6 -93.0064 7 -93.1893 8 -92.5819 9 -39.6741 10 -39.6760
11 -39.5104 12 -39.4677 13 -39.8243 14 -39.7366 15 -39.5094
16 -39.2198 17 -39.5359 18 -44.2561
E-fermi : -5.6031 XC(G=0): -2.6166 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4579 2.00000
2 -23.9792 2.00000
3 -23.6368 2.00000
4 -23.2250 2.00000
5 -14.1901 2.00000
6 -13.3738 2.00000
7 -12.8056 2.00000
8 -11.5240 2.00000
9 -10.4893 2.00000
10 -10.0932 2.00000
11 -9.4115 2.00000
12 -9.2949 2.00000
13 -8.8958 2.00000
14 -8.8495 2.00000
15 -8.3064 2.00000
16 -8.1818 2.00000
17 -7.9318 2.00000
18 -7.2889 2.00000
19 -7.2407 2.00000
20 -6.9619 2.00000
21 -6.8545 2.00000
22 -6.2472 2.00005
23 -6.1992 2.00021
24 -6.0295 2.01021
25 -5.7673 1.99034
26 -0.0091 0.00000
27 0.2568 0.00000
28 0.3691 0.00000
29 0.6549 0.00000
30 0.8733 0.00000
31 1.1969 0.00000
32 1.3161 0.00000
33 1.5156 0.00000
34 1.6047 0.00000
35 1.7097 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4584 2.00000
2 -23.9797 2.00000
3 -23.6373 2.00000
4 -23.2255 2.00000
5 -14.1903 2.00000
6 -13.3742 2.00000
7 -12.8059 2.00000
8 -11.5247 2.00000
9 -10.4881 2.00000
10 -10.0943 2.00000
11 -9.4133 2.00000
12 -9.2952 2.00000
13 -8.8954 2.00000
14 -8.8493 2.00000
15 -8.3067 2.00000
16 -8.1825 2.00000
17 -7.9328 2.00000
18 -7.2895 2.00000
19 -7.2419 2.00000
20 -6.9641 2.00000
21 -6.8555 2.00000
22 -6.2486 2.00005
23 -6.1965 2.00022
24 -6.0311 2.00993
25 -5.7703 1.99724
26 0.1969 0.00000
27 0.2467 0.00000
28 0.3964 0.00000
29 0.6340 0.00000
30 0.7494 0.00000
31 0.9684 0.00000
32 1.2447 0.00000
33 1.4191 0.00000
34 1.5906 0.00000
35 1.7172 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4584 2.00000
2 -23.9796 2.00000
3 -23.6373 2.00000
4 -23.2256 2.00000
5 -14.1896 2.00000
6 -13.3741 2.00000
7 -12.8078 2.00000
8 -11.5243 2.00000
9 -10.4851 2.00000
10 -10.0938 2.00000
11 -9.4117 2.00000
12 -9.3040 2.00000
13 -8.8950 2.00000
14 -8.8484 2.00000
15 -8.3069 2.00000
16 -8.1848 2.00000
17 -7.9324 2.00000
18 -7.2913 2.00000
19 -7.2360 2.00000
20 -6.9611 2.00000
21 -6.8517 2.00000
22 -6.2430 2.00006
23 -6.2007 2.00020
24 -6.0388 2.00862
25 -5.7641 1.98257
26 -0.0065 0.00000
27 0.2989 0.00000
28 0.3450 0.00000
29 0.6624 0.00000
30 0.9752 0.00000
31 1.0283 0.00000
32 1.2066 0.00000
33 1.5532 0.00000
34 1.5984 0.00000
35 1.6447 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4585 2.00000
2 -23.9796 2.00000
3 -23.6373 2.00000
4 -23.2255 2.00000
5 -14.1903 2.00000
6 -13.3740 2.00000
7 -12.8060 2.00000
8 -11.5248 2.00000
9 -10.4890 2.00000
10 -10.0937 2.00000
11 -9.4122 2.00000
12 -9.2950 2.00000
13 -8.8967 2.00000
14 -8.8501 2.00000
15 -8.3061 2.00000
16 -8.1828 2.00000
17 -7.9331 2.00000
18 -7.2892 2.00000
19 -7.2421 2.00000
20 -6.9626 2.00000
21 -6.8543 2.00000
22 -6.2483 2.00005
23 -6.2008 2.00020
24 -6.0289 2.01032
25 -5.7685 1.99325
26 0.1003 0.00000
27 0.2423 0.00000
28 0.3997 0.00000
29 0.6054 0.00000
30 0.8042 0.00000
31 1.1750 0.00000
32 1.2769 0.00000
33 1.4592 0.00000
34 1.5702 0.00000
35 1.7069 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4583 2.00000
2 -23.9798 2.00000
3 -23.6372 2.00000
4 -23.2254 2.00000
5 -14.1896 2.00000
6 -13.3741 2.00000
7 -12.8078 2.00000
8 -11.5245 2.00000
9 -10.4836 2.00000
10 -10.0945 2.00000
11 -9.4131 2.00000
12 -9.3036 2.00000
13 -8.8941 2.00000
14 -8.8476 2.00000
15 -8.3066 2.00000
16 -8.1851 2.00000
17 -7.9329 2.00000
18 -7.2907 2.00000
19 -7.2359 2.00000
20 -6.9628 2.00000
21 -6.8520 2.00000
22 -6.2438 2.00006
23 -6.1974 2.00022
24 -6.0398 2.00846
25 -5.7665 1.98845
26 0.1269 0.00000
27 0.3271 0.00000
28 0.4166 0.00000
29 0.5938 0.00000
30 0.8006 0.00000
31 1.1324 0.00000
32 1.1741 0.00000
33 1.3651 0.00000
34 1.4601 0.00000
35 1.6339 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4583 2.00000
2 -23.9797 2.00000
3 -23.6374 2.00000
4 -23.2254 2.00000
5 -14.1895 2.00000
6 -13.3740 2.00000
7 -12.8079 2.00000
8 -11.5244 2.00000
9 -10.4846 2.00000
10 -10.0939 2.00000
11 -9.4120 2.00000
12 -9.3035 2.00000
13 -8.8955 2.00000
14 -8.8485 2.00000
15 -8.3059 2.00000
16 -8.1855 2.00000
17 -7.9327 2.00000
18 -7.2906 2.00000
19 -7.2364 2.00000
20 -6.9614 2.00000
21 -6.8508 2.00000
22 -6.2435 2.00006
23 -6.2016 2.00020
24 -6.0377 2.00880
25 -5.7647 1.98400
26 0.0356 0.00000
27 0.2593 0.00000
28 0.4523 0.00000
29 0.6865 0.00000
30 0.9107 0.00000
31 1.0589 0.00000
32 1.2761 0.00000
33 1.3994 0.00000
34 1.5199 0.00000
35 1.5588 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4585 2.00000
2 -23.9796 2.00000
3 -23.6372 2.00000
4 -23.2255 2.00000
5 -14.1903 2.00000
6 -13.3741 2.00000
7 -12.8060 2.00000
8 -11.5248 2.00000
9 -10.4876 2.00000
10 -10.0942 2.00000
11 -9.4137 2.00000
12 -9.2948 2.00000
13 -8.8959 2.00000
14 -8.8494 2.00000
15 -8.3059 2.00000
16 -8.1834 2.00000
17 -7.9333 2.00000
18 -7.2889 2.00000
19 -7.2421 2.00000
20 -6.9640 2.00000
21 -6.8545 2.00000
22 -6.2491 2.00005
23 -6.1972 2.00022
24 -6.0299 2.01014
25 -5.7709 1.99857
26 0.2279 0.00000
27 0.2573 0.00000
28 0.4745 0.00000
29 0.6407 0.00000
30 0.7994 0.00000
31 0.9645 0.00000
32 1.2121 0.00000
33 1.3650 0.00000
34 1.5654 0.00000
35 1.6569 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4580 2.00000
2 -23.9792 2.00000
3 -23.6369 2.00000
4 -23.2251 2.00000
5 -14.1894 2.00000
6 -13.3738 2.00000
7 -12.8075 2.00000
8 -11.5243 2.00000
9 -10.4829 2.00000
10 -10.0942 2.00000
11 -9.4131 2.00000
12 -9.3030 2.00000
13 -8.8944 2.00000
14 -8.8474 2.00000
15 -8.3053 2.00000
16 -8.1855 2.00000
17 -7.9329 2.00000
18 -7.2897 2.00000
19 -7.2357 2.00000
20 -6.9621 2.00000
21 -6.8506 2.00000
22 -6.2437 2.00006
23 -6.1976 2.00022
24 -6.0383 2.00871
25 -5.7664 1.98829
26 0.1505 0.00000
27 0.2908 0.00000
28 0.4754 0.00000
29 0.6190 0.00000
30 0.9073 0.00000
31 1.1560 0.00000
32 1.2556 0.00000
33 1.3475 0.00000
34 1.4006 0.00000
35 1.6718 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
13.660 -16.736 -0.051 -0.023 0.010 0.064 0.028 -0.012
-16.736 20.535 0.065 0.029 -0.012 -0.082 -0.036 0.016
-0.051 0.065 -10.240 0.013 -0.039 12.648 -0.017 0.052
-0.023 0.029 0.013 -10.233 0.061 -0.017 12.638 -0.081
0.010 -0.012 -0.039 0.061 -10.313 0.052 -0.081 12.745
0.064 -0.082 12.648 -0.017 0.052 -15.540 0.023 -0.071
0.028 -0.036 -0.017 12.638 -0.081 0.023 -15.527 0.109
-0.012 0.016 0.052 -0.081 12.745 -0.071 0.109 -15.670
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.178 0.076 -0.034 0.072 0.031 -0.014
0.564 0.139 0.168 0.073 -0.032 0.033 0.014 -0.006
0.178 0.168 2.281 -0.030 0.076 0.294 -0.019 0.054
0.076 0.073 -0.030 2.286 -0.115 -0.019 0.287 -0.083
-0.034 -0.032 0.076 -0.115 2.424 0.054 -0.083 0.393
0.072 0.033 0.294 -0.019 0.054 0.043 -0.006 0.015
0.031 0.014 -0.019 0.287 -0.083 -0.006 0.042 -0.023
-0.014 -0.006 0.054 -0.083 0.393 0.015 -0.023 0.072
------------------------ 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 -67.40864 1243.00614 -121.05839 -67.51785 -96.99679 -684.70446
Hartree 708.83459 1620.94328 695.03347 -37.38214 -52.65023 -489.27791
E(xc) -204.47474 -203.48711 -204.54797 -0.06753 -0.22526 -0.50227
Local -1230.32767 -3404.62905 -1169.37345 97.59076 140.92460 1161.99127
n-local 15.04945 15.62479 16.50105 -1.43247 0.34430 0.92073
augment 7.96232 5.92472 8.08697 0.63231 0.44653 0.34843
Kinetic 760.53319 711.53881 766.25990 9.03923 7.24361 9.58709
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2984489 -3.5453691 -1.5653639 0.8623170 -0.9132412 -1.6371252
in kB -3.6825228 -5.6803100 -2.5079906 1.3815847 -1.4631743 -2.6229649
external PRESSURE = -3.9569411 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
-----------------------------------------------------------------------------------------------
-.468E+02 0.202E+03 0.677E+02 0.508E+02 -.223E+03 -.769E+02 -.399E+01 0.211E+02 0.929E+01 0.240E-04 -.565E-03 -.169E-03
-.502E+02 -.371E+02 0.141E+03 0.373E+02 0.345E+02 -.149E+03 0.127E+02 0.295E+01 0.787E+01 0.281E-03 0.118E-03 -.228E-03
0.479E+02 0.702E+02 -.169E+03 -.379E+02 -.754E+02 0.182E+03 -.101E+02 0.517E+01 -.130E+02 -.463E-03 0.456E-04 0.104E-03
0.458E+02 -.135E+03 -.943E+01 -.220E+02 0.117E+03 -.440E+00 -.238E+02 0.176E+02 0.104E+02 -.106E-02 0.113E-02 0.544E-03
0.116E+03 0.142E+03 -.113E+02 -.118E+03 -.145E+03 0.113E+02 0.228E+01 0.260E+01 -.779E-01 0.105E-03 -.392E-03 -.320E-03
-.173E+03 0.611E+02 0.425E+02 0.176E+03 -.615E+02 -.425E+02 -.347E+01 0.409E+00 0.861E-01 -.101E-03 -.273E-03 -.408E-04
0.110E+03 -.657E+02 -.150E+03 -.111E+03 0.674E+02 0.152E+03 0.194E+01 -.150E+01 -.229E+01 -.686E-03 -.182E-03 0.102E-02
-.532E+02 -.143E+03 0.569E+02 0.567E+02 0.149E+03 -.596E+02 -.364E+01 -.577E+01 0.263E+01 0.194E-03 0.324E-03 -.296E-03
0.945E+01 0.423E+02 -.295E+02 -.945E+01 -.450E+02 0.315E+02 -.262E-01 0.250E+01 -.202E+01 -.232E-04 -.629E-04 -.369E-04
0.456E+02 0.161E+02 0.266E+02 -.481E+02 -.161E+02 -.284E+02 0.245E+01 -.544E-02 0.195E+01 -.122E-04 -.376E-04 -.711E-05
-.326E+02 0.219E+02 0.389E+02 0.339E+02 -.231E+02 -.413E+02 -.140E+01 0.125E+01 0.253E+01 0.227E-04 -.497E-04 -.103E-04
-.463E+02 0.378E+01 -.277E+02 0.482E+02 -.347E+01 0.299E+02 -.201E+01 -.319E+00 -.230E+01 0.431E-04 -.208E-04 -.125E-04
0.506E+02 -.894E+01 -.142E+02 -.539E+02 0.911E+01 0.142E+02 0.315E+01 -.209E+00 -.970E-02 0.522E-05 0.150E-04 0.486E-04
-.694E+01 -.188E+02 -.488E+02 0.823E+01 0.197E+02 0.516E+02 -.133E+01 -.993E+00 -.275E+01 -.677E-04 0.290E-04 0.316E-04
0.208E+02 -.371E+02 0.253E+02 -.231E+02 0.386E+02 -.259E+02 0.235E+01 -.162E+01 0.351E+00 0.286E-04 0.135E-03 -.724E-04
-.207E+02 -.232E+02 0.393E+02 0.225E+02 0.241E+02 -.426E+02 -.121E+01 -.874E+00 0.286E+01 0.477E-05 0.588E-04 -.114E-04
-.348E+02 -.287E+02 -.225E+02 0.365E+02 0.298E+02 0.249E+02 -.165E+01 -.101E+01 -.246E+01 0.928E-05 0.669E-04 -.445E-04
0.437E+02 -.951E+02 0.274E+02 -.466E+02 0.103E+03 -.304E+02 0.260E+01 -.747E+01 0.316E+01 -.342E-03 0.915E-03 -.306E-03
-----------------------------------------------------------------------------------------------
0.251E+02 -.338E+02 -.162E+02 -.497E-13 0.128E-12 -.426E-13 -.251E+02 0.338E+02 0.162E+02 -.204E-02 0.125E-02 0.192E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67765 2.27657 4.82715 -0.035642 0.163042 0.095893
5.20669 4.78677 4.01846 -0.136798 0.329379 -0.088161
3.28288 3.65852 6.70779 -0.070477 -0.044352 0.068590
3.38953 6.09125 5.76810 -0.006997 -0.413902 0.499759
3.30502 2.33131 5.73483 0.050868 0.005740 -0.024384
5.86507 3.33445 4.38107 0.097992 -0.008838 0.028953
2.77889 5.18129 7.01309 0.074818 0.193998 -0.175165
5.23207 6.44987 4.04568 -0.134815 -0.126821 -0.033107
3.30783 1.16719 6.65096 -0.029281 -0.146358 -0.036381
2.12797 2.33703 4.81376 0.042204 0.011678 0.084780
6.52807 2.74368 3.18041 -0.077984 0.072622 0.069232
6.84650 3.49330 5.50716 -0.128726 -0.005853 -0.111675
1.29389 5.27988 7.02107 -0.060967 -0.041825 0.051067
3.38317 5.63309 8.29129 -0.037340 -0.086436 0.087505
3.95962 7.25486 3.94722 0.134767 -0.195324 -0.193060
5.81883 6.83680 2.76242 0.590259 0.083753 -0.433823
6.02488 6.93180 5.20733 0.058108 0.044402 -0.019163
3.07230 6.93752 5.43279 -0.329988 0.165095 0.129142
-----------------------------------------------------------------------------------
total drift: 0.013169 0.019492 -0.006243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9743763805 eV
energy without entropy= -89.9890409736 energy(sigma->0) = -89.97926458
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.963 0.006 4.208
2 1.231 2.974 0.004 4.210
3 1.234 2.981 0.005 4.219
4 1.243 2.968 0.009 4.220
5 0.672 0.954 0.303 1.930
6 0.669 0.951 0.305 1.925
7 0.674 0.962 0.301 1.937
8 0.681 0.961 0.208 1.850
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.156 0.001 0.000 0.157
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.694
User time (sec): 161.778
System time (sec): 0.916
Elapsed time (sec): 163.195
Maximum memory used (kb): 893148.
Average memory used (kb): N/A
Minor page faults: 149031
Major page faults: 0
Voluntary context switches: 5420