iterations/neb0_image08_iter15_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 21:09:39
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 0.471 0.220 0.491- 5 1.64 6 1.65
2 0.559 0.456 0.394- 6 1.65 8 1.67
3 0.329 0.357 0.674- 5 1.64 7 1.66
4 0.365 0.597 0.542- 8 1.66 7 1.70
5 0.334 0.222 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.604 0.304 0.442- 11 1.49 12 1.49 1 1.65 2 1.65
7 0.292 0.519 0.675- 14 1.52 13 1.53 3 1.66 4 1.70
8 0.500 0.603 0.447- 17 1.49 16 1.56 4 1.66 2 1.67
9 0.338 0.108 0.677- 5 1.48
10 0.217 0.217 0.490- 5 1.49
11 0.662 0.230 0.326- 6 1.49
12 0.701 0.314 0.555- 6 1.49
13 0.139 0.525 0.678- 7 1.53
14 0.345 0.565 0.811- 7 1.52
15 0.329 0.849 0.415- 18 0.74
16 0.508 0.680 0.312- 8 1.56
17 0.602 0.671 0.531- 8 1.49
18 0.315 0.835 0.486- 15 0.74
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)
0.470721710 0.219944750 0.490864290
0.559237790 0.455858190 0.394395050
0.328831450 0.357439990 0.674284410
0.364646420 0.596687030 0.542227040
0.334461060 0.221689210 0.582154900
0.603640010 0.303738630 0.442106410
0.292484060 0.519394600 0.675476350
0.499716960 0.602804540 0.446572630
0.338407110 0.107850860 0.677074310
0.216721740 0.216808940 0.490421840
0.661767810 0.230471500 0.326297190
0.700596060 0.314114630 0.555410220
0.139395710 0.525150230 0.678434970
0.344759530 0.565409150 0.810975450
0.328973510 0.849120660 0.415223780
0.507889490 0.680015920 0.311692440
0.602422430 0.670539330 0.531150120
0.315413320 0.835479810 0.486296610
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)
0.47072171 0.21994475 0.49086429
0.55923779 0.45585819 0.39439505
0.32883145 0.35743999 0.67428441
0.36464642 0.59668703 0.54222704
0.33446106 0.22168921 0.58215490
0.60364001 0.30373863 0.44210641
0.29248406 0.51939460 0.67547635
0.49971696 0.60280454 0.44657263
0.33840711 0.10785086 0.67707431
0.21672174 0.21680894 0.49042184
0.66176781 0.23047150 0.32629719
0.70059606 0.31411463 0.55541022
0.13939571 0.52515023 0.67843497
0.34475953 0.56540915 0.81097545
0.32897351 0.84912066 0.41522378
0.50788949 0.68001592 0.31169244
0.60242243 0.67053933 0.53115012
0.31541332 0.83547981 0.48629661
position of ions in cartesian coordinates (Angst):
4.70721710 2.19944750 4.90864290
5.59237790 4.55858190 3.94395050
3.28831450 3.57439990 6.74284410
3.64646420 5.96687030 5.42227040
3.34461060 2.21689210 5.82154900
6.03640010 3.03738630 4.42106410
2.92484060 5.19394600 6.75476350
4.99716960 6.02804540 4.46572630
3.38407110 1.07850860 6.77074310
2.16721740 2.16808940 4.90421840
6.61767810 2.30471500 3.26297190
7.00596060 3.14114630 5.55410220
1.39395710 5.25150230 6.78434970
3.44759530 5.65409150 8.10975450
3.28973510 8.49120660 4.15223780
5.07889490 6.80015920 3.11692440
6.02422430 6.70539330 5.31150120
3.15413320 8.35479810 4.86296610
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3700003E+03 (-0.1425463E+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 = 1039.31207635
-Hartree energ DENC = -2837.36250417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77920590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01121408
eigenvalues EBANDS = -264.46451858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.00029156 eV
energy without entropy = 369.98907748 energy(sigma->0) = 369.99655354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3676829E+03 (-0.3553815E+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 = 1039.31207635
-Hartree energ DENC = -2837.36250417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77920590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00531324
eigenvalues EBANDS = -632.14155920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.31735011 eV
energy without entropy = 2.31203687 energy(sigma->0) = 2.31557903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9853592E+02 (-0.9820226E+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 = 1039.31207635
-Hartree energ DENC = -2837.36250417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77920590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01307956
eigenvalues EBANDS = -730.68524973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.21857411 eV
energy without entropy = -96.23165366 energy(sigma->0) = -96.22293396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4339922E+01 (-0.4327556E+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 = 1039.31207635
-Hartree energ DENC = -2837.36250417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77920590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01355828
eigenvalues EBANDS = -735.02565056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.55849621 eV
energy without entropy = -100.57205449 energy(sigma->0) = -100.56301564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8711616E-01 (-0.8706525E-01)
number of electron 50.0000037 magnetization
augmentation part 2.6915428 magnetization
Broyden mixing:
rms(total) = 0.22176E+01 rms(broyden)= 0.22167E+01
rms(prec ) = 0.27261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -2837.36250417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77920590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01345811
eigenvalues EBANDS = -735.11266656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.64561237 eV
energy without entropy = -100.65907049 energy(sigma->0) = -100.65009841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8548900E+01 (-0.3077364E+01)
number of electron 50.0000031 magnetization
augmentation part 2.1144149 magnetization
Broyden mixing:
rms(total) = 0.11588E+01 rms(broyden)= 0.11584E+01
rms(prec ) = 0.12910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -2937.61698951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52617179
PAW double counting = 3076.30298394 -3014.63132017
entropy T*S EENTRO = 0.01358511
eigenvalues EBANDS = -631.63837127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.09671257 eV
energy without entropy = -92.11029768 energy(sigma->0) = -92.10124094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8217727E+00 (-0.1717499E+00)
number of electron 50.0000030 magnetization
augmentation part 2.0309839 magnetization
Broyden mixing:
rms(total) = 0.47487E+00 rms(broyden)= 0.47481E+00
rms(prec ) = 0.57977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1143 1.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -2961.73090794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.55322110
PAW double counting = 4644.60900746 -4583.01885732
entropy T*S EENTRO = 0.01341028
eigenvalues EBANDS = -608.64804098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27493985 eV
energy without entropy = -91.28835014 energy(sigma->0) = -91.27940995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3666713E+00 (-0.5799065E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0514168 magnetization
Broyden mixing:
rms(total) = 0.16615E+00 rms(broyden)= 0.16614E+00
rms(prec ) = 0.22518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
2.1632 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -2976.68793671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81477145
PAW double counting = 5339.79041638 -5278.19598895
entropy T*S EENTRO = 0.01285468
eigenvalues EBANDS = -594.58961299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90826860 eV
energy without entropy = -90.92112328 energy(sigma->0) = -90.91255350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8210793E-01 (-0.1277511E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0511470 magnetization
Broyden mixing:
rms(total) = 0.44344E-01 rms(broyden)= 0.44321E-01
rms(prec ) = 0.86258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.3906 1.0783 1.0783 1.5281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -2992.31430619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80738748
PAW double counting = 5607.20428624 -5545.66461965
entropy T*S EENTRO = 0.01271125
eigenvalues EBANDS = -579.81884735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82616068 eV
energy without entropy = -90.83887193 energy(sigma->0) = -90.83039776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9049646E-02 (-0.3122286E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0438428 magnetization
Broyden mixing:
rms(total) = 0.27429E-01 rms(broyden)= 0.27420E-01
rms(prec ) = 0.53541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
2.4729 2.4729 0.9700 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3000.48318159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14139989
PAW double counting = 5626.30085467 -5564.77226387
entropy T*S EENTRO = 0.01283808
eigenvalues EBANDS = -571.96398575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81711103 eV
energy without entropy = -90.82994911 energy(sigma->0) = -90.82139039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4527775E-02 (-0.1228247E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0508146 magnetization
Broyden mixing:
rms(total) = 0.18079E-01 rms(broyden)= 0.18070E-01
rms(prec ) = 0.32617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
2.4577 2.4577 1.1443 1.1443 0.9647 0.9647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3003.26010820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10946615
PAW double counting = 5546.06959386 -5484.50087302
entropy T*S EENTRO = 0.01309093
eigenvalues EBANDS = -569.20003608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82163880 eV
energy without entropy = -90.83472974 energy(sigma->0) = -90.82600245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1080674E-02 (-0.2160571E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0480955 magnetization
Broyden mixing:
rms(total) = 0.11547E-01 rms(broyden)= 0.11546E-01
rms(prec ) = 0.23576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6018
2.7841 2.4876 0.9182 1.1241 1.1241 1.3873 1.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3005.00193834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18357276
PAW double counting = 5565.32701547 -5503.76315776
entropy T*S EENTRO = 0.01297649
eigenvalues EBANDS = -567.52841566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82271948 eV
energy without entropy = -90.83569597 energy(sigma->0) = -90.82704498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 691
total energy-change (2. order) :-0.4978893E-02 (-0.5290781E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0460647 magnetization
Broyden mixing:
rms(total) = 0.10309E-01 rms(broyden)= 0.10300E-01
rms(prec ) = 0.15872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6199
3.4003 2.3277 2.1776 1.1239 1.1239 0.9445 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3007.36896946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22735549
PAW double counting = 5569.64815430 -5508.07442877
entropy T*S EENTRO = 0.01273468
eigenvalues EBANDS = -565.21977217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82769837 eV
energy without entropy = -90.84043306 energy(sigma->0) = -90.83194327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9755977E-03 (-0.8339571E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0467834 magnetization
Broyden mixing:
rms(total) = 0.66716E-02 rms(broyden)= 0.66709E-02
rms(prec ) = 0.10588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6098
3.8142 2.4957 2.2185 1.1167 1.1167 0.9854 0.9854 0.9054 0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3007.86061915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23295681
PAW double counting = 5568.61965357 -5507.04489502
entropy T*S EENTRO = 0.01285498
eigenvalues EBANDS = -564.73585271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82867397 eV
energy without entropy = -90.84152895 energy(sigma->0) = -90.83295896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2077406E-02 (-0.1284000E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0469912 magnetization
Broyden mixing:
rms(total) = 0.36462E-02 rms(broyden)= 0.36380E-02
rms(prec ) = 0.63776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7807
5.3458 2.7168 2.1646 1.4835 1.0930 1.0930 0.9359 0.9359 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3008.18362390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23150353
PAW double counting = 5567.80828376 -5506.23513059
entropy T*S EENTRO = 0.01297799
eigenvalues EBANDS = -564.41198971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83075138 eV
energy without entropy = -90.84372937 energy(sigma->0) = -90.83507737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1980856E-02 (-0.2898766E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0464503 magnetization
Broyden mixing:
rms(total) = 0.26670E-02 rms(broyden)= 0.26665E-02
rms(prec ) = 0.39989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8108
5.9800 2.6501 2.4350 1.7971 0.9848 0.9848 1.0949 1.0949 0.9236 0.9868
0.9868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3008.44411107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23045603
PAW double counting = 5567.01111180 -5505.43943169
entropy T*S EENTRO = 0.01294464
eigenvalues EBANDS = -564.15092949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83273223 eV
energy without entropy = -90.84567688 energy(sigma->0) = -90.83704711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1128192E-02 (-0.1298826E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0467948 magnetization
Broyden mixing:
rms(total) = 0.88567E-03 rms(broyden)= 0.88476E-03
rms(prec ) = 0.17523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
7.1070 3.2528 2.5167 2.0583 1.0069 1.0069 1.3971 1.1085 1.1085 0.9231
0.9872 0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3008.47571993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22760636
PAW double counting = 5567.37001938 -5505.79847122
entropy T*S EENTRO = 0.01293704
eigenvalues EBANDS = -564.11745960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83386042 eV
energy without entropy = -90.84679746 energy(sigma->0) = -90.83817277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.5872753E-03 (-0.7554831E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0470683 magnetization
Broyden mixing:
rms(total) = 0.10526E-02 rms(broyden)= 0.10520E-02
rms(prec ) = 0.14029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
7.1374 3.3138 2.5938 2.1501 1.0087 1.0087 1.3444 0.9144 0.9144 1.0547
1.0547 0.9879 0.9879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3008.39517305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22237214
PAW double counting = 5566.94542271 -5505.37344931
entropy T*S EENTRO = 0.01292556
eigenvalues EBANDS = -564.19377330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83444770 eV
energy without entropy = -90.84737326 energy(sigma->0) = -90.83875622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1254202E-03 (-0.1019118E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0469759 magnetization
Broyden mixing:
rms(total) = 0.57869E-03 rms(broyden)= 0.57862E-03
rms(prec ) = 0.75128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9557
7.4446 3.8820 2.6623 2.2989 1.6512 1.0044 1.0044 1.2509 1.2509 1.0979
1.0979 0.9182 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3008.40736148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22308812
PAW double counting = 5567.21540509 -5505.64370411
entropy T*S EENTRO = 0.01293423
eigenvalues EBANDS = -564.18216251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83457312 eV
energy without entropy = -90.84750735 energy(sigma->0) = -90.83888453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.9189745E-04 (-0.2248768E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0467459 magnetization
Broyden mixing:
rms(total) = 0.57524E-03 rms(broyden)= 0.57474E-03
rms(prec ) = 0.74138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9119
7.5118 4.1715 2.6204 2.3659 1.8145 1.1113 1.1113 1.0036 1.0036 0.9395
0.9395 1.0587 1.0587 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3008.40658422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22353406
PAW double counting = 5567.76410157 -5506.19244941
entropy T*S EENTRO = 0.01293541
eigenvalues EBANDS = -564.18342998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83466502 eV
energy without entropy = -90.84760042 energy(sigma->0) = -90.83897682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1043217E-04 (-0.3077269E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0468032 magnetization
Broyden mixing:
rms(total) = 0.32898E-03 rms(broyden)= 0.32889E-03
rms(prec ) = 0.42683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
7.6847 4.5396 2.5720 2.5720 1.8300 1.2564 1.2564 1.0007 1.0007 1.4310
1.1172 1.1172 0.9797 0.9797 0.9010 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3008.39132766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22284282
PAW double counting = 5567.63717366 -5506.06530676
entropy T*S EENTRO = 0.01293158
eigenvalues EBANDS = -564.19821663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83467545 eV
energy without entropy = -90.84760703 energy(sigma->0) = -90.83898598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2473775E-04 (-0.5390506E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0468240 magnetization
Broyden mixing:
rms(total) = 0.24400E-03 rms(broyden)= 0.24382E-03
rms(prec ) = 0.31182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9537
7.8504 4.8244 2.7704 2.7704 1.9420 1.9420 1.0731 1.0731 1.0160 1.0160
1.1158 1.1158 0.9852 0.9852 0.9199 0.9062 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3008.39016650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22281572
PAW double counting = 5567.51022593 -5505.93839083
entropy T*S EENTRO = 0.01293418
eigenvalues EBANDS = -564.19934622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83470019 eV
energy without entropy = -90.84763436 energy(sigma->0) = -90.83901158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.6377077E-05 (-0.1791596E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0468240 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1039.31207635
-Hartree energ DENC = -3008.39108218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22287982
PAW double counting = 5567.44563725 -5505.87377093
entropy T*S EENTRO = 0.01293724
eigenvalues EBANDS = -564.19853532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83470656 eV
energy without entropy = -90.84764381 energy(sigma->0) = -90.83901898
--------------------------------------------------------------------------------------------------------
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 -79.6279 2 -79.6120 3 -79.6960 4 -79.9632 5 -93.0934
6 -93.1230 7 -93.5624 8 -93.3250 9 -39.6530 10 -39.6479
11 -39.6947 12 -39.6169 13 -39.7783 14 -39.7415 15 -40.5025
16 -39.4678 17 -39.3637 18 -40.5292
E-fermi : -5.6132 XC(G=0): -2.6143 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2378 2.00000
2 -23.7862 2.00000
3 -23.6709 2.00000
4 -23.1875 2.00000
5 -14.2085 2.00000
6 -13.0408 2.00000
7 -12.9546 2.00000
8 -11.0293 2.00000
9 -10.2672 2.00000
10 -9.6719 2.00000
11 -9.5149 2.00000
12 -9.1842 2.00000
13 -9.1457 2.00000
14 -8.8804 2.00000
15 -8.7076 2.00000
16 -8.3715 2.00000
17 -8.0155 2.00000
18 -7.7461 2.00000
19 -7.5608 2.00000
20 -7.1610 2.00000
21 -6.8912 2.00000
22 -6.7602 2.00000
23 -6.2227 2.00014
24 -6.0906 2.00378
25 -5.7778 1.99142
26 -0.0386 0.00000
27 0.1658 0.00000
28 0.3803 0.00000
29 0.6068 0.00000
30 0.6392 0.00000
31 1.2224 0.00000
32 1.3901 0.00000
33 1.4591 0.00000
34 1.5135 0.00000
35 1.7634 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2382 2.00000
2 -23.7867 2.00000
3 -23.6715 2.00000
4 -23.1881 2.00000
5 -14.2088 2.00000
6 -13.0414 2.00000
7 -12.9548 2.00000
8 -11.0298 2.00000
9 -10.2653 2.00000
10 -9.6736 2.00000
11 -9.5160 2.00000
12 -9.1846 2.00000
13 -9.1467 2.00000
14 -8.8806 2.00000
15 -8.7074 2.00000
16 -8.3723 2.00000
17 -8.0160 2.00000
18 -7.7470 2.00000
19 -7.5618 2.00000
20 -7.1624 2.00000
21 -6.8924 2.00000
22 -6.7616 2.00000
23 -6.2180 2.00016
24 -6.0927 2.00361
25 -5.7837 2.00456
26 -0.0318 0.00000
27 0.2891 0.00000
28 0.4546 0.00000
29 0.5720 0.00000
30 0.6684 0.00000
31 0.9175 0.00000
32 1.3219 0.00000
33 1.4919 0.00000
34 1.5835 0.00000
35 1.7210 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2382 2.00000
2 -23.7868 2.00000
3 -23.6713 2.00000
4 -23.1881 2.00000
5 -14.2080 2.00000
6 -13.0426 2.00000
7 -12.9556 2.00000
8 -11.0279 2.00000
9 -10.2436 2.00000
10 -9.6699 2.00000
11 -9.5606 2.00000
12 -9.2373 2.00000
13 -9.1371 2.00000
14 -8.8678 2.00000
15 -8.6299 2.00000
16 -8.3724 2.00000
17 -8.0412 2.00000
18 -7.7408 2.00000
19 -7.5608 2.00000
20 -7.1617 2.00000
21 -6.9028 2.00000
22 -6.7648 2.00000
23 -6.2221 2.00015
24 -6.0954 2.00342
25 -5.7747 1.98398
26 0.0251 0.00000
27 0.2255 0.00000
28 0.4321 0.00000
29 0.5447 0.00000
30 0.8934 0.00000
31 1.1113 0.00000
32 1.2374 0.00000
33 1.3468 0.00000
34 1.5189 0.00000
35 1.5929 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2382 2.00000
2 -23.7868 2.00000
3 -23.6714 2.00000
4 -23.1880 2.00000
5 -14.2088 2.00000
6 -13.0412 2.00000
7 -12.9548 2.00000
8 -11.0298 2.00000
9 -10.2672 2.00000
10 -9.6724 2.00000
11 -9.5153 2.00000
12 -9.1847 2.00000
13 -9.1467 2.00000
14 -8.8811 2.00000
15 -8.7080 2.00000
16 -8.3708 2.00000
17 -8.0169 2.00000
18 -7.7467 2.00000
19 -7.5618 2.00000
20 -7.1623 2.00000
21 -6.8912 2.00000
22 -6.7601 2.00000
23 -6.2241 2.00014
24 -6.0913 2.00373
25 -5.7805 1.99749
26 -0.0465 0.00000
27 0.3227 0.00000
28 0.4463 0.00000
29 0.5253 0.00000
30 0.7120 0.00000
31 0.8011 0.00000
32 1.2942 0.00000
33 1.5336 0.00000
34 1.6592 0.00000
35 1.6867 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2381 2.00000
2 -23.7868 2.00000
3 -23.6713 2.00000
4 -23.1880 2.00000
5 -14.2080 2.00000
6 -13.0428 2.00000
7 -12.9555 2.00000
8 -11.0278 2.00000
9 -10.2414 2.00000
10 -9.6703 2.00000
11 -9.5620 2.00000
12 -9.2373 2.00000
13 -9.1376 2.00000
14 -8.8676 2.00000
15 -8.6294 2.00000
16 -8.3725 2.00000
17 -8.0413 2.00000
18 -7.7409 2.00000
19 -7.5607 2.00000
20 -7.1617 2.00000
21 -6.9032 2.00000
22 -6.7655 2.00000
23 -6.2166 2.00017
24 -6.0970 2.00330
25 -5.7802 1.99682
26 0.0318 0.00000
27 0.3223 0.00000
28 0.5532 0.00000
29 0.5826 0.00000
30 0.8604 0.00000
31 0.9619 0.00000
32 1.1903 0.00000
33 1.3758 0.00000
34 1.3791 0.00000
35 1.5065 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2381 2.00000
2 -23.7868 2.00000
3 -23.6714 2.00000
4 -23.1880 2.00000
5 -14.2080 2.00000
6 -13.0426 2.00000
7 -12.9555 2.00000
8 -11.0279 2.00000
9 -10.2433 2.00000
10 -9.6698 2.00000
11 -9.5607 2.00000
12 -9.2374 2.00000
13 -9.1379 2.00000
14 -8.8677 2.00000
15 -8.6299 2.00000
16 -8.3712 2.00000
17 -8.0420 2.00000
18 -7.7408 2.00000
19 -7.5609 2.00000
20 -7.1618 2.00000
21 -6.9019 2.00000
22 -6.7638 2.00000
23 -6.2225 2.00014
24 -6.0954 2.00341
25 -5.7765 1.98838
26 -0.0144 0.00000
27 0.3391 0.00000
28 0.5364 0.00000
29 0.5917 0.00000
30 0.8618 0.00000
31 0.9923 0.00000
32 1.1647 0.00000
33 1.3305 0.00000
34 1.4100 0.00000
35 1.5131 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2382 2.00000
2 -23.7866 2.00000
3 -23.6714 2.00000
4 -23.1881 2.00000
5 -14.2088 2.00000
6 -13.0414 2.00000
7 -12.9548 2.00000
8 -11.0298 2.00000
9 -10.2650 2.00000
10 -9.6733 2.00000
11 -9.5160 2.00000
12 -9.1848 2.00000
13 -9.1473 2.00000
14 -8.8808 2.00000
15 -8.7075 2.00000
16 -8.3709 2.00000
17 -8.0167 2.00000
18 -7.7470 2.00000
19 -7.5619 2.00000
20 -7.1627 2.00000
21 -6.8915 2.00000
22 -6.7606 2.00000
23 -6.2188 2.00016
24 -6.0924 2.00364
25 -5.7857 2.00864
26 -0.0622 0.00000
27 0.3242 0.00000
28 0.5633 0.00000
29 0.5767 0.00000
30 0.7632 0.00000
31 0.9679 0.00000
32 1.1712 0.00000
33 1.3800 0.00000
34 1.5253 0.00000
35 1.6746 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2377 2.00000
2 -23.7864 2.00000
3 -23.6710 2.00000
4 -23.1877 2.00000
5 -14.2079 2.00000
6 -13.0426 2.00000
7 -12.9553 2.00000
8 -11.0274 2.00000
9 -10.2409 2.00000
10 -9.6699 2.00000
11 -9.5616 2.00000
12 -9.2369 2.00000
13 -9.1381 2.00000
14 -8.8671 2.00000
15 -8.6292 2.00000
16 -8.3709 2.00000
17 -8.0417 2.00000
18 -7.7403 2.00000
19 -7.5604 2.00000
20 -7.1616 2.00000
21 -6.9018 2.00000
22 -6.7639 2.00000
23 -6.2168 2.00017
24 -6.0962 2.00336
25 -5.7812 1.99924
26 -0.0174 0.00000
27 0.3984 0.00000
28 0.5658 0.00000
29 0.6291 0.00000
30 0.9429 0.00000
31 1.1125 0.00000
32 1.1672 0.00000
33 1.2812 0.00000
34 1.3904 0.00000
35 1.5620 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
13.671 -16.750 -0.040 -0.021 0.002 0.050 0.027 -0.003
-16.750 20.552 0.051 0.027 -0.003 -0.064 -0.034 0.003
-0.040 0.051 -10.234 0.013 -0.037 12.639 -0.017 0.049
-0.021 0.027 0.013 -10.242 0.065 -0.017 12.650 -0.087
0.002 -0.003 -0.037 0.065 -10.332 0.049 -0.087 12.770
0.050 -0.064 12.639 -0.017 0.049 -15.528 0.023 -0.066
0.027 -0.034 -0.017 12.650 -0.087 0.023 -15.542 0.117
-0.003 0.003 0.049 -0.087 12.770 -0.066 0.117 -15.704
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.141 0.072 -0.010 0.057 0.029 -0.004
0.575 0.140 0.130 0.068 -0.007 0.026 0.013 -0.002
0.141 0.130 2.264 -0.028 0.072 0.277 -0.018 0.050
0.072 0.068 -0.028 2.301 -0.127 -0.018 0.292 -0.088
-0.010 -0.007 0.072 -0.127 2.461 0.050 -0.089 0.412
0.057 0.026 0.277 -0.018 0.050 0.038 -0.005 0.014
0.029 0.013 -0.018 0.292 -0.089 -0.005 0.043 -0.025
-0.004 -0.002 0.050 -0.088 0.412 0.014 -0.025 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 49.73592 1207.06120 -217.48715 -89.13597 -52.12444 -735.44964
Hartree 760.95986 1671.32415 576.11659 -60.09947 -40.88407 -473.10685
E(xc) -203.87238 -203.26147 -203.88184 -0.10881 -0.11271 -0.62710
Local -1390.36942 -3440.11379 -941.51206 146.44516 91.01859 1184.61679
n-local 14.22472 12.63485 14.55892 0.51785 0.99064 -0.94012
augment 7.64862 7.14926 7.71853 0.10562 -0.04747 0.93485
Kinetic 748.55573 733.54681 749.22708 1.74128 2.12338 27.02397
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5838975 -4.1259278 -7.7268740 -0.5343343 0.9639070 2.4519062
in kB -8.9463940 -6.6104680 -12.3798223 -0.8560983 1.5443499 3.9283885
external PRESSURE = -9.3122281 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.186E+03 0.604E+02 0.343E+02 -.202E+03 -.690E+02 -.809E+00 0.163E+02 0.859E+01 -.757E-05 -.242E-03 -.153E-03
-.112E+03 -.423E+02 0.166E+03 0.115E+03 0.448E+02 -.186E+03 -.346E+01 -.245E+01 0.203E+02 0.310E-03 -.514E-04 -.254E-03
0.649E+02 0.518E+02 -.184E+03 -.592E+02 -.560E+02 0.202E+03 -.568E+01 0.481E+01 -.187E+02 -.484E-03 0.150E-03 -.592E-03
0.945E+02 -.153E+03 0.790E+01 -.107E+03 0.165E+03 -.120E+02 0.118E+02 -.133E+02 0.463E+01 -.248E-03 0.537E-03 0.302E-03
0.115E+03 0.141E+03 -.200E+02 -.117E+03 -.143E+03 0.203E+02 0.224E+01 0.191E+01 -.393E+00 0.391E-03 -.931E-03 -.909E-03
-.169E+03 0.745E+02 0.383E+02 0.172E+03 -.756E+02 -.378E+02 -.315E+01 0.125E+01 -.480E+00 -.349E-03 -.290E-03 0.239E-04
0.106E+03 -.929E+02 -.121E+03 -.108E+03 0.912E+02 0.126E+03 0.253E+01 0.132E+01 -.493E+01 -.393E-03 0.989E-03 0.263E-03
-.615E+02 -.140E+03 0.647E+02 0.679E+02 0.143E+03 -.644E+02 -.517E+01 -.316E+01 -.100E+01 0.266E-03 0.128E-03 -.172E-03
0.833E+01 0.407E+02 -.320E+02 -.826E+01 -.432E+02 0.341E+02 -.976E-01 0.245E+01 -.208E+01 -.102E-04 -.106E-03 -.390E-04
0.456E+02 0.163E+02 0.254E+02 -.480E+02 -.164E+02 -.273E+02 0.247E+01 0.112E+00 0.194E+01 -.692E-06 -.498E-04 -.248E-04
-.304E+02 0.263E+02 0.376E+02 0.316E+02 -.278E+02 -.401E+02 -.124E+01 0.159E+01 0.248E+01 0.159E-04 -.460E-04 -.307E-04
-.452E+02 0.623E+01 -.286E+02 0.472E+02 -.602E+01 0.309E+02 -.203E+01 -.213E+00 -.237E+01 0.261E-04 -.778E-05 0.708E-05
0.493E+02 -.106E+02 -.123E+02 -.515E+02 0.110E+02 0.121E+02 0.295E+01 -.193E-01 -.147E+00 -.376E-04 0.553E-04 0.542E-04
-.428E+01 -.208E+02 -.479E+02 0.525E+01 0.217E+02 0.499E+02 -.993E+00 -.812E+00 -.272E+01 -.283E-04 0.102E-03 0.397E-04
0.669E+01 -.158E+02 0.309E+02 -.568E+01 0.170E+02 -.365E+02 -.947E+00 -.975E+00 0.509E+01 0.396E-04 0.283E-04 0.142E-04
-.743E+01 -.301E+02 0.413E+02 0.689E+01 0.311E+02 -.428E+02 -.354E+00 -.135E+01 0.244E+01 0.364E-04 0.575E-04 -.287E-04
-.397E+02 -.322E+02 -.189E+02 0.418E+02 0.336E+02 0.208E+02 -.215E+01 -.145E+01 -.172E+01 0.344E-05 0.360E-04 -.131E-04
0.159E+02 -.130E+02 -.141E+02 -.170E+02 0.120E+02 0.196E+02 0.995E+00 0.100E+01 -.509E+01 0.365E-04 0.340E-04 0.583E-05
-----------------------------------------------------------------------------------------------
0.306E+01 -.708E+01 -.580E+01 -.355E-14 -.799E-13 -.284E-13 -.306E+01 0.707E+01 0.581E+01 -.434E-03 0.393E-03 -.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70722 2.19945 4.90864 0.089561 -0.072812 -0.039411
5.59238 4.55858 3.94395 -0.367444 0.054260 0.447339
3.28831 3.57440 6.74284 -0.022368 0.553309 -0.098361
3.64646 5.96687 5.42227 -0.652765 -0.778796 0.552062
3.34461 2.21689 5.82155 0.034762 -0.065579 -0.032507
6.03640 3.03739 4.42106 -0.206642 0.147843 0.042955
2.92484 5.19395 6.75476 0.130787 -0.342867 -0.057719
4.99717 6.02805 4.46573 1.305183 0.255923 -0.644435
3.38407 1.07851 6.77074 -0.021903 -0.091088 -0.037456
2.16722 2.16809 4.90422 0.037085 -0.018250 0.048587
6.61768 2.30472 3.26297 -0.033225 0.124221 0.025090
7.00596 3.14115 5.55410 -0.034073 -0.001795 -0.052434
1.39396 5.25150 6.78435 0.720924 0.346556 -0.400429
3.44760 5.65409 8.10975 -0.027696 0.167773 -0.732992
3.28974 8.49121 4.15224 0.065823 0.229575 -0.518598
5.07889 6.80016 3.11692 -0.897011 -0.379751 0.909286
6.02422 6.70539 5.31150 0.002875 -0.125436 0.129280
3.15413 8.35480 4.86297 -0.123874 -0.003086 0.459742
-----------------------------------------------------------------------------------
total drift: -0.000031 -0.002791 0.001133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.8347065647 eV
energy without entropy= -90.8476438063 energy(sigma->0) = -90.83901898
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.239 2.954 0.005 4.197
3 1.238 2.966 0.005 4.209
4 1.235 2.944 0.004 4.184
5 0.673 0.959 0.308 1.940
6 0.671 0.949 0.299 1.919
7 0.665 0.902 0.268 1.834
8 0.663 0.919 0.285 1.867
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.146 0.001 0.000 0.146
14 0.147 0.001 0.000 0.148
15 0.160 0.001 0.000 0.162
16 0.143 0.001 0.000 0.144
17 0.152 0.001 0.000 0.153
18 0.160 0.001 0.000 0.161
--------------------------------------------------
tot 9.14 15.58 1.18 25.89
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.694
User time (sec): 159.834
System time (sec): 0.860
Elapsed time (sec): 160.877
Maximum memory used (kb): 892940.
Average memory used (kb): N/A
Minor page faults: 173094
Major page faults: 0
Voluntary context switches: 2726