./iterations/neb0_image02_iter57_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 23:08:04
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 0.236 0.475- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.63 8 1.65
3 0.333 0.377 0.661- 5 1.64 7 1.64
4 0.281 0.635 0.601- 18 0.97 7 1.65
5 0.329 0.245 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.528 0.638 0.380- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.323 0.123 0.649- 5 1.49
10 0.213 0.253 0.470- 5 1.49
11 0.667 0.260 0.323- 6 1.48
12 0.683 0.354 0.551- 6 1.49
13 0.121 0.498 0.737- 7 1.49
14 0.341 0.554 0.839- 7 1.49
15 0.387 0.677 0.358- 8 1.48
16 0.614 0.699 0.274- 8 1.49
17 0.575 0.691 0.513- 8 1.50
18 0.339 0.712 0.616- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468075600 0.236054480 0.475235730
0.544409690 0.474697390 0.374169330
0.333226820 0.376544650 0.660854700
0.281168530 0.635114080 0.601012100
0.329435110 0.244627250 0.563146000
0.595914740 0.330771950 0.431990330
0.267150060 0.516959250 0.715351390
0.528054840 0.638440190 0.380257310
0.322919460 0.122646440 0.648672680
0.212851150 0.252550160 0.469934030
0.666730710 0.259614780 0.322625910
0.683324640 0.354123250 0.550668620
0.121302360 0.497889900 0.737292700
0.340734880 0.554109920 0.839166630
0.387142080 0.676837290 0.357852410
0.613868680 0.698515990 0.274411660
0.575261880 0.690608800 0.512757820
0.338514890 0.712412170 0.615658640
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)
0.46807560 0.23605448 0.47523573
0.54440969 0.47469739 0.37416933
0.33322682 0.37654465 0.66085470
0.28116853 0.63511408 0.60101210
0.32943511 0.24462725 0.56314600
0.59591474 0.33077195 0.43199033
0.26715006 0.51695925 0.71535139
0.52805484 0.63844019 0.38025731
0.32291946 0.12264644 0.64867268
0.21285115 0.25255016 0.46993403
0.66673071 0.25961478 0.32262591
0.68332464 0.35412325 0.55066862
0.12130236 0.49788990 0.73729270
0.34073488 0.55410992 0.83916663
0.38714208 0.67683729 0.35785241
0.61386868 0.69851599 0.27441166
0.57526188 0.69060880 0.51275782
0.33851489 0.71241217 0.61565864
position of ions in cartesian coordinates (Angst):
4.68075600 2.36054480 4.75235730
5.44409690 4.74697390 3.74169330
3.33226820 3.76544650 6.60854700
2.81168530 6.35114080 6.01012100
3.29435110 2.44627250 5.63146000
5.95914740 3.30771950 4.31990330
2.67150060 5.16959250 7.15351390
5.28054840 6.38440190 3.80257310
3.22919460 1.22646440 6.48672680
2.12851150 2.52550160 4.69934030
6.66730710 2.59614780 3.22625910
6.83324640 3.54123250 5.50668620
1.21302360 4.97889900 7.37292700
3.40734880 5.54109920 8.39166630
3.87142080 6.76837290 3.57852410
6.13868680 6.98515990 2.74411660
5.75261880 6.90608800 5.12757820
3.38514890 7.12412170 6.15658640
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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) : 0.3679567E+03 (-0.1429445E+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 = 911.13498059
-Hartree energ DENC = -2705.60802413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91026614
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00472076
eigenvalues EBANDS = -270.20060698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.95671285 eV
energy without entropy = 367.96143361 energy(sigma->0) = 367.95828644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3633264E+03 (-0.3485380E+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 = 911.13498059
-Hartree energ DENC = -2705.60802413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91026614
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00412313
eigenvalues EBANDS = -633.53586838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.63029534 eV
energy without entropy = 4.62617221 energy(sigma->0) = 4.62892097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003175E+03 (-0.9998209E+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 = 911.13498059
-Hartree energ DENC = -2705.60802413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91026614
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01779275
eigenvalues EBANDS = -733.86700651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68717317 eV
energy without entropy = -95.70496592 energy(sigma->0) = -95.69310408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4476573E+01 (-0.4466282E+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 = 911.13498059
-Hartree energ DENC = -2705.60802413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91026614
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02421098
eigenvalues EBANDS = -738.34999733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16374576 eV
energy without entropy = -100.18795674 energy(sigma->0) = -100.17181609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8709283E-01 (-0.8704964E-01)
number of electron 49.9999890 magnetization
augmentation part 2.6719329 magnetization
Broyden mixing:
rms(total) = 0.22221E+01 rms(broyden)= 0.22211E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2705.60802413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91026614
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02377527
eigenvalues EBANDS = -738.43665446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25083859 eV
energy without entropy = -100.27461386 energy(sigma->0) = -100.25876368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8603049E+01 (-0.3098802E+01)
number of electron 49.9999908 magnetization
augmentation part 2.1104319 magnetization
Broyden mixing:
rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2808.62009230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64678409
PAW double counting = 3104.73081250 -3043.14538668
entropy T*S EENTRO = 0.01888684
eigenvalues EBANDS = -632.04892572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64778948 eV
energy without entropy = -91.66667632 energy(sigma->0) = -91.65408509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8234812E+00 (-0.1821000E+00)
number of electron 49.9999910 magnetization
augmentation part 2.0228933 magnetization
Broyden mixing:
rms(total) = 0.48369E+00 rms(broyden)= 0.48362E+00
rms(prec ) = 0.59147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
1.1384 1.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2834.92082635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73115954
PAW double counting = 4730.62969700 -4669.16056688
entropy T*S EENTRO = 0.01796728
eigenvalues EBANDS = -606.89187066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82430829 eV
energy without entropy = -90.84227557 energy(sigma->0) = -90.83029738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3884101E+00 (-0.5631019E-01)
number of electron 49.9999909 magnetization
augmentation part 2.0460965 magnetization
Broyden mixing:
rms(total) = 0.16866E+00 rms(broyden)= 0.16864E+00
rms(prec ) = 0.23117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2034 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2850.06187842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96761447
PAW double counting = 5440.72306531 -5379.25620933
entropy T*S EENTRO = 0.01716943
eigenvalues EBANDS = -592.59579145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43589819 eV
energy without entropy = -90.45306762 energy(sigma->0) = -90.44162134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9032191E-01 (-0.1398678E-01)
number of electron 49.9999909 magnetization
augmentation part 2.0493761 magnetization
Broyden mixing:
rms(total) = 0.43495E-01 rms(broyden)= 0.43472E-01
rms(prec ) = 0.87495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.3613 1.1073 1.1073 1.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2866.37553629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00660582
PAW double counting = 5748.98292455 -5687.57239347
entropy T*S EENTRO = 0.01698541
eigenvalues EBANDS = -577.17429409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34557629 eV
energy without entropy = -90.36256170 energy(sigma->0) = -90.35123809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6618880E-02 (-0.4562269E-02)
number of electron 49.9999909 magnetization
augmentation part 2.0385874 magnetization
Broyden mixing:
rms(total) = 0.31816E-01 rms(broyden)= 0.31803E-01
rms(prec ) = 0.55163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
2.2927 2.2927 0.9095 1.1164 1.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2875.18478434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37145659
PAW double counting = 5782.20669479 -5720.80945465
entropy T*S EENTRO = 0.01659969
eigenvalues EBANDS = -568.70960127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33895741 eV
energy without entropy = -90.35555710 energy(sigma->0) = -90.34449064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3725355E-02 (-0.7265486E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0407838 magnetization
Broyden mixing:
rms(total) = 0.14909E-01 rms(broyden)= 0.14907E-01
rms(prec ) = 0.33563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
2.6979 1.9549 1.0535 1.1407 1.2224 1.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2876.59747492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33741144
PAW double counting = 5730.64051927 -5669.21063755
entropy T*S EENTRO = 0.01652126
eigenvalues EBANDS = -567.29915405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34268276 eV
energy without entropy = -90.35920403 energy(sigma->0) = -90.34818985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3310620E-02 (-0.6505047E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0445506 magnetization
Broyden mixing:
rms(total) = 0.12355E-01 rms(broyden)= 0.12346E-01
rms(prec ) = 0.23012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
2.7077 2.5932 0.9528 1.1436 1.1436 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2879.05441081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40851232
PAW double counting = 5729.21001759 -5667.76780283
entropy T*S EENTRO = 0.01657251
eigenvalues EBANDS = -564.92901394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34599338 eV
energy without entropy = -90.36256589 energy(sigma->0) = -90.35151755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2880950E-02 (-0.1118249E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0443828 magnetization
Broyden mixing:
rms(total) = 0.80989E-02 rms(broyden)= 0.80984E-02
rms(prec ) = 0.15242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
3.5852 2.4557 2.1545 0.9306 1.0910 1.0910 1.1146 1.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2879.84335584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38556012
PAW double counting = 5707.53352535 -5646.08580208
entropy T*S EENTRO = 0.01644426
eigenvalues EBANDS = -564.12537794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34887433 eV
energy without entropy = -90.36531859 energy(sigma->0) = -90.35435575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3114380E-02 (-0.1771762E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0424582 magnetization
Broyden mixing:
rms(total) = 0.61100E-02 rms(broyden)= 0.61059E-02
rms(prec ) = 0.96317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
4.3530 2.4568 2.4568 1.1494 1.1494 1.0551 0.8850 1.0257 1.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2881.42292021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42751631
PAW double counting = 5722.21674509 -5660.77068201
entropy T*S EENTRO = 0.01632870
eigenvalues EBANDS = -562.58910838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35198871 eV
energy without entropy = -90.36831741 energy(sigma->0) = -90.35743161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2513938E-02 (-0.5966185E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0417437 magnetization
Broyden mixing:
rms(total) = 0.39223E-02 rms(broyden)= 0.39205E-02
rms(prec ) = 0.58213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7638
5.2246 2.6897 2.2558 1.0614 1.0614 1.4145 1.0946 1.0946 0.9129 0.8286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2881.86346488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43567661
PAW double counting = 5724.74276099 -5663.29922658
entropy T*S EENTRO = 0.01635033
eigenvalues EBANDS = -562.15673090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35450265 eV
energy without entropy = -90.37085298 energy(sigma->0) = -90.35995276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1006236E-02 (-0.4044786E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0429885 magnetization
Broyden mixing:
rms(total) = 0.33459E-02 rms(broyden)= 0.33437E-02
rms(prec ) = 0.47242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
5.7099 2.8762 2.5717 1.6813 1.1287 1.1287 1.0441 1.0441 0.8924 0.9651
0.9651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2881.80274139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42439025
PAW double counting = 5720.22510379 -5658.77844005
entropy T*S EENTRO = 0.01635533
eigenvalues EBANDS = -562.21030861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35550889 eV
energy without entropy = -90.37186422 energy(sigma->0) = -90.36096066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.9872936E-03 (-0.1627966E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0434267 magnetization
Broyden mixing:
rms(total) = 0.20993E-02 rms(broyden)= 0.20987E-02
rms(prec ) = 0.27818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
6.2770 2.9909 2.5291 1.9843 1.0001 1.0001 1.1196 1.1196 1.1415 0.9223
0.9223 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2881.87478636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42325726
PAW double counting = 5721.33366044 -5659.88675769
entropy T*S EENTRO = 0.01633329
eigenvalues EBANDS = -562.13833491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35649618 eV
energy without entropy = -90.37282947 energy(sigma->0) = -90.36194061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2346210E-03 (-0.8417401E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0431621 magnetization
Broyden mixing:
rms(total) = 0.12375E-02 rms(broyden)= 0.12362E-02
rms(prec ) = 0.16566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
6.8414 3.5836 2.5499 2.2448 1.4712 0.9953 0.9953 1.1410 1.1410 1.0845
1.0845 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2881.85421741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42161556
PAW double counting = 5721.72644361 -5660.27950791
entropy T*S EENTRO = 0.01631929
eigenvalues EBANDS = -562.15751572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35673080 eV
energy without entropy = -90.37305009 energy(sigma->0) = -90.36217056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 503
total energy-change (2. order) :-0.2171711E-03 (-0.2677062E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0430253 magnetization
Broyden mixing:
rms(total) = 0.37779E-03 rms(broyden)= 0.37737E-03
rms(prec ) = 0.55847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9466
7.3739 3.9800 2.6383 2.3349 1.7271 0.9898 0.9898 1.1451 1.1451 1.0697
1.0697 0.9533 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2881.83638921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42084734
PAW double counting = 5722.32953148 -5660.88253947
entropy T*S EENTRO = 0.01631636
eigenvalues EBANDS = -562.17484626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35694797 eV
energy without entropy = -90.37326434 energy(sigma->0) = -90.36238676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.6630988E-04 (-0.9702812E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0429260 magnetization
Broyden mixing:
rms(total) = 0.33230E-03 rms(broyden)= 0.33214E-03
rms(prec ) = 0.43820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9493
7.5953 4.1850 2.7536 2.2714 1.7352 1.0216 1.0216 1.2531 1.2531 1.1421
1.1421 1.0498 0.9666 0.9666 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2881.84390830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42165131
PAW double counting = 5722.93542859 -5661.48874431
entropy T*S EENTRO = 0.01631591
eigenvalues EBANDS = -562.16788927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35701428 eV
energy without entropy = -90.37333019 energy(sigma->0) = -90.36245292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3621459E-04 (-0.7447240E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0428268 magnetization
Broyden mixing:
rms(total) = 0.57044E-03 rms(broyden)= 0.57030E-03
rms(prec ) = 0.70916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9533
7.6998 4.2854 2.5268 2.3469 2.3469 1.8696 1.0026 1.0026 1.2093 1.2093
1.0729 1.0729 0.9323 0.9323 0.8717 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2881.84577522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42193573
PAW double counting = 5722.98932379 -5661.54300307
entropy T*S EENTRO = 0.01631780
eigenvalues EBANDS = -562.16598131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35705050 eV
energy without entropy = -90.37336830 energy(sigma->0) = -90.36248976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1598567E-04 (-0.3746567E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0428724 magnetization
Broyden mixing:
rms(total) = 0.46256E-03 rms(broyden)= 0.46253E-03
rms(prec ) = 0.57293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9301
7.7687 4.7199 2.7219 2.7219 2.0229 1.7345 1.0033 1.0033 1.1065 1.1065
1.0059 1.0059 1.0662 1.0662 0.9106 0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2881.83177180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42114602
PAW double counting = 5722.22069695 -5660.77429290
entropy T*S EENTRO = 0.01632082
eigenvalues EBANDS = -562.17929735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35706648 eV
energy without entropy = -90.37338730 energy(sigma->0) = -90.36250676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1868635E-05 (-0.2392736E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0428724 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.13498059
-Hartree energ DENC = -2881.82712775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42091987
PAW double counting = 5722.06456604 -5660.61803084
entropy T*S EENTRO = 0.01631999
eigenvalues EBANDS = -562.18384746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35706835 eV
energy without entropy = -90.37338835 energy(sigma->0) = -90.36250835
--------------------------------------------------------------------------------------------------------
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 -79.6234 2 -79.6306 3 -79.6892 4 -79.6760 5 -93.1284
6 -93.0553 7 -93.0328 8 -92.6821 9 -39.6567 10 -39.6379
11 -39.5996 12 -39.5920 13 -39.6045 14 -39.7016 15 -39.6654
16 -39.5630 17 -39.6943 18 -43.9965
E-fermi : -5.7338 XC(G=0): -2.6448 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2299 2.00000
2 -23.9886 2.00000
3 -23.6439 2.00000
4 -23.3110 2.00000
5 -14.0402 2.00000
6 -13.4446 2.00000
7 -12.5826 2.00000
8 -11.5435 2.00000
9 -10.4912 2.00000
10 -9.8652 2.00000
11 -9.4374 2.00000
12 -9.3265 2.00000
13 -8.9337 2.00000
14 -8.5718 2.00000
15 -8.5044 2.00000
16 -8.1931 2.00000
17 -7.8050 2.00000
18 -7.5693 2.00000
19 -7.1165 2.00000
20 -6.9083 2.00000
21 -6.8340 2.00000
22 -6.4098 2.00002
23 -6.2960 2.00052
24 -6.1384 2.01485
25 -5.8963 1.98633
26 -0.0166 0.00000
27 0.0868 0.00000
28 0.5892 0.00000
29 0.6350 0.00000
30 0.7120 0.00000
31 1.1951 0.00000
32 1.3579 0.00000
33 1.5221 0.00000
34 1.5820 0.00000
35 1.7822 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2304 2.00000
2 -23.9891 2.00000
3 -23.6443 2.00000
4 -23.3115 2.00000
5 -14.0404 2.00000
6 -13.4449 2.00000
7 -12.5831 2.00000
8 -11.5441 2.00000
9 -10.4906 2.00000
10 -9.8655 2.00000
11 -9.4388 2.00000
12 -9.3276 2.00000
13 -8.9337 2.00000
14 -8.5722 2.00000
15 -8.5040 2.00000
16 -8.1933 2.00000
17 -7.8061 2.00000
18 -7.5697 2.00000
19 -7.1187 2.00000
20 -6.9097 2.00000
21 -6.8354 2.00000
22 -6.4111 2.00002
23 -6.2976 2.00050
24 -6.1338 2.01599
25 -5.9006 1.99636
26 0.0404 0.00000
27 0.1836 0.00000
28 0.5270 0.00000
29 0.6989 0.00000
30 0.7440 0.00000
31 0.9581 0.00000
32 1.3018 0.00000
33 1.4619 0.00000
34 1.6359 0.00000
35 1.7544 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2305 2.00000
2 -23.9892 2.00000
3 -23.6442 2.00000
4 -23.3115 2.00000
5 -14.0397 2.00000
6 -13.4446 2.00000
7 -12.5852 2.00000
8 -11.5442 2.00000
9 -10.4878 2.00000
10 -9.8647 2.00000
11 -9.4372 2.00000
12 -9.3315 2.00000
13 -8.9332 2.00000
14 -8.5720 2.00000
15 -8.5086 2.00000
16 -8.1945 2.00000
17 -7.8075 2.00000
18 -7.5687 2.00000
19 -7.1173 2.00000
20 -6.9060 2.00000
21 -6.8314 2.00000
22 -6.4156 2.00002
23 -6.2952 2.00053
24 -6.1386 2.01479
25 -5.8903 1.97072
26 -0.0325 0.00000
27 0.1306 0.00000
28 0.4979 0.00000
29 0.6486 0.00000
30 0.9820 0.00000
31 1.0089 0.00000
32 1.1246 0.00000
33 1.5388 0.00000
34 1.5955 0.00000
35 1.6592 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2305 2.00000
2 -23.9891 2.00000
3 -23.6442 2.00000
4 -23.3114 2.00000
5 -14.0405 2.00000
6 -13.4447 2.00000
7 -12.5831 2.00000
8 -11.5443 2.00000
9 -10.4910 2.00000
10 -9.8659 2.00000
11 -9.4388 2.00000
12 -9.3263 2.00000
13 -8.9339 2.00000
14 -8.5717 2.00000
15 -8.5047 2.00000
16 -8.1935 2.00000
17 -7.8062 2.00000
18 -7.5702 2.00000
19 -7.1190 2.00000
20 -6.9061 2.00000
21 -6.8352 2.00000
22 -6.4115 2.00002
23 -6.2967 2.00051
24 -6.1390 2.01469
25 -5.8976 1.98951
26 0.0496 0.00000
27 0.1706 0.00000
28 0.4951 0.00000
29 0.6869 0.00000
30 0.7186 0.00000
31 1.0707 0.00000
32 1.2534 0.00000
33 1.4685 0.00000
34 1.6232 0.00000
35 1.6970 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2304 2.00000
2 -23.9892 2.00000
3 -23.6443 2.00000
4 -23.3114 2.00000
5 -14.0397 2.00000
6 -13.4446 2.00000
7 -12.5853 2.00000
8 -11.5440 2.00000
9 -10.4869 2.00000
10 -9.8646 2.00000
11 -9.4382 2.00000
12 -9.3323 2.00000
13 -8.9326 2.00000
14 -8.5718 2.00000
15 -8.5079 2.00000
16 -8.1941 2.00000
17 -7.8080 2.00000
18 -7.5684 2.00000
19 -7.1184 2.00000
20 -6.9071 2.00000
21 -6.8319 2.00000
22 -6.4160 2.00002
23 -6.2963 2.00051
24 -6.1330 2.01620
25 -5.8940 1.98062
26 0.0018 0.00000
27 0.2075 0.00000
28 0.5863 0.00000
29 0.6475 0.00000
30 0.8404 0.00000
31 1.0739 0.00000
32 1.1895 0.00000
33 1.3441 0.00000
34 1.5158 0.00000
35 1.6080 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2303 2.00000
2 -23.9891 2.00000
3 -23.6442 2.00000
4 -23.3116 2.00000
5 -14.0398 2.00000
6 -13.4445 2.00000
7 -12.5853 2.00000
8 -11.5444 2.00000
9 -10.4873 2.00000
10 -9.8652 2.00000
11 -9.4382 2.00000
12 -9.3310 2.00000
13 -8.9327 2.00000
14 -8.5712 2.00000
15 -8.5086 2.00000
16 -8.1944 2.00000
17 -7.8081 2.00000
18 -7.5689 2.00000
19 -7.1186 2.00000
20 -6.9034 2.00000
21 -6.8317 2.00000
22 -6.4166 2.00002
23 -6.2955 2.00052
24 -6.1383 2.01485
25 -5.8904 1.97119
26 0.0307 0.00000
27 0.1879 0.00000
28 0.4675 0.00000
29 0.6920 0.00000
30 0.8393 0.00000
31 1.0346 0.00000
32 1.2115 0.00000
33 1.4189 0.00000
34 1.5321 0.00000
35 1.6984 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2305 2.00000
2 -23.9891 2.00000
3 -23.6442 2.00000
4 -23.3115 2.00000
5 -14.0404 2.00000
6 -13.4448 2.00000
7 -12.5832 2.00000
8 -11.5442 2.00000
9 -10.4901 2.00000
10 -9.8658 2.00000
11 -9.4398 2.00000
12 -9.3269 2.00000
13 -8.9333 2.00000
14 -8.5715 2.00000
15 -8.5039 2.00000
16 -8.1932 2.00000
17 -7.8068 2.00000
18 -7.5699 2.00000
19 -7.1206 2.00000
20 -6.9070 2.00000
21 -6.8356 2.00000
22 -6.4121 2.00002
23 -6.2976 2.00050
24 -6.1335 2.01606
25 -5.9010 1.99742
26 0.0662 0.00000
27 0.2632 0.00000
28 0.5833 0.00000
29 0.6428 0.00000
30 0.8495 0.00000
31 0.9727 0.00000
32 1.2082 0.00000
33 1.3326 0.00000
34 1.4813 0.00000
35 1.6858 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2301 2.00000
2 -23.9886 2.00000
3 -23.6438 2.00000
4 -23.3112 2.00000
5 -14.0396 2.00000
6 -13.4443 2.00000
7 -12.5851 2.00000
8 -11.5438 2.00000
9 -10.4862 2.00000
10 -9.8647 2.00000
11 -9.4389 2.00000
12 -9.3313 2.00000
13 -8.9318 2.00000
14 -8.5706 2.00000
15 -8.5073 2.00000
16 -8.1937 2.00000
17 -7.8082 2.00000
18 -7.5680 2.00000
19 -7.1197 2.00000
20 -6.9042 2.00000
21 -6.8312 2.00000
22 -6.4167 2.00002
23 -6.2958 2.00052
24 -6.1324 2.01636
25 -5.8937 1.97983
26 0.0530 0.00000
27 0.2520 0.00000
28 0.5664 0.00000
29 0.6051 0.00000
30 0.9405 0.00000
31 1.1240 0.00000
32 1.1894 0.00000
33 1.3432 0.00000
34 1.4925 0.00000
35 1.6773 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
13.668 -16.746 -0.048 -0.022 0.006 0.060 0.027 -0.008
-16.746 20.547 0.061 0.028 -0.008 -0.077 -0.035 0.010
-0.048 0.061 -10.240 0.011 -0.037 12.648 -0.015 0.049
-0.022 0.028 0.011 -10.239 0.060 -0.015 12.647 -0.080
0.006 -0.008 -0.037 0.060 -10.330 0.049 -0.080 12.768
0.060 -0.077 12.648 -0.015 0.049 -15.542 0.020 -0.066
0.027 -0.035 -0.015 12.647 -0.080 0.020 -15.539 0.108
-0.008 0.010 0.049 -0.080 12.768 -0.066 0.108 -15.702
total augmentation occupancy for first ion, spin component: 1
3.003 0.568 0.167 0.075 -0.021 0.068 0.030 -0.008
0.568 0.140 0.156 0.071 -0.020 0.031 0.014 -0.004
0.167 0.156 2.272 -0.022 0.071 0.285 -0.015 0.050
0.075 0.071 -0.022 2.285 -0.119 -0.015 0.285 -0.083
-0.021 -0.020 0.071 -0.119 2.447 0.050 -0.083 0.406
0.068 0.031 0.285 -0.015 0.050 0.040 -0.005 0.014
0.030 0.014 -0.015 0.285 -0.083 -0.005 0.041 -0.023
-0.008 -0.004 0.050 -0.083 0.406 0.014 -0.023 0.075
------------------------ 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 -30.44267 1071.71531 -130.13975 -56.51294 -37.89563 -588.75200
Hartree 731.62642 1463.17598 687.03047 -59.82436 -26.92646 -434.48806
E(xc) -204.33732 -203.36477 -204.44063 0.10699 0.01946 -0.26859
Local -1287.29729 -3078.83659 -1152.71020 124.95817 66.18178 1014.92681
n-local 17.36811 16.39688 15.76923 0.16924 -0.39166 -0.11185
augment 7.56189 5.98796 8.23408 -0.63557 -0.04544 0.23946
Kinetic 754.99119 714.24974 766.05491 -8.25005 -1.21405 7.99403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9966141 -3.1424303 -2.6688396 0.0114779 -0.2720111 -0.4601997
in kB -4.8011071 -5.0347305 -4.2759543 0.0183897 -0.4358100 -0.7373216
external PRESSURE = -4.7039307 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.190E+03 0.629E+02 0.384E+02 -.210E+03 -.719E+02 -.247E+01 0.197E+02 0.892E+01 0.773E-04 -.492E-03 -.133E-03
-.550E+02 -.431E+02 0.136E+03 0.481E+02 0.393E+02 -.149E+03 0.678E+01 0.389E+01 0.132E+02 0.172E-03 0.972E-04 -.599E-03
0.172E+02 0.524E+02 -.138E+03 -.353E+01 -.538E+02 0.147E+03 -.137E+02 0.145E+01 -.881E+01 0.133E-04 -.228E-03 0.327E-03
0.102E+03 -.142E+03 0.396E+02 -.123E+03 0.134E+03 -.682E+02 0.216E+02 0.849E+01 0.286E+02 -.345E-03 0.629E-03 -.117E-03
0.117E+03 0.134E+03 -.550E+01 -.120E+03 -.136E+03 0.526E+01 0.251E+01 0.206E+01 0.242E+00 -.472E-03 -.573E-03 0.234E-04
-.165E+03 0.635E+02 0.227E+02 0.168E+03 -.641E+02 -.225E+02 -.363E+01 0.551E+00 -.209E+00 0.313E-03 0.458E-03 -.298E-03
0.849E+02 -.356E+02 -.150E+03 -.865E+02 0.373E+02 0.153E+03 0.158E+01 -.178E+01 -.291E+01 -.236E-03 0.769E-03 -.251E-04
-.276E+02 -.144E+03 0.466E+02 0.273E+02 0.148E+03 -.470E+02 0.578E+00 -.382E+01 0.372E+00 0.505E-04 -.256E-03 -.662E-04
0.113E+02 0.422E+02 -.265E+02 -.114E+02 -.448E+02 0.283E+02 0.130E+00 0.257E+01 -.181E+01 -.544E-04 -.106E-03 0.311E-04
0.446E+02 0.136E+02 0.277E+02 -.470E+02 -.134E+02 -.296E+02 0.243E+01 -.162E+00 0.196E+01 -.704E-04 -.593E-04 0.309E-05
-.335E+02 0.258E+02 0.346E+02 0.350E+02 -.274E+02 -.370E+02 -.152E+01 0.153E+01 0.237E+01 0.537E-04 -.418E-04 -.661E-04
-.430E+02 0.166E+01 -.309E+02 0.448E+02 -.119E+01 0.334E+02 -.183E+01 -.490E+00 -.249E+01 0.917E-04 0.588E-05 0.459E-04
0.485E+02 0.759E+00 -.204E+02 -.516E+02 -.121E+01 0.209E+02 0.313E+01 0.373E+00 -.459E+00 -.849E-04 0.151E-04 0.337E-04
-.119E+02 -.147E+02 -.470E+02 0.134E+02 0.155E+02 0.497E+02 -.157E+01 -.765E+00 -.264E+01 0.187E-04 0.621E-04 0.866E-04
0.286E+02 -.254E+02 0.243E+02 -.318E+02 0.262E+02 -.248E+02 0.310E+01 -.811E+00 0.458E+00 -.161E-04 0.343E-04 0.161E-05
-.243E+02 -.259E+02 0.307E+02 0.262E+02 0.271E+02 -.330E+02 -.180E+01 -.126E+01 0.221E+01 0.253E-04 0.312E-04 -.441E-04
-.249E+02 -.289E+02 -.243E+02 0.258E+02 0.300E+02 0.269E+02 -.100E+01 -.105E+01 -.264E+01 0.251E-05 0.452E-04 0.332E-04
-.428E+02 -.884E+02 -.173E+02 0.475E+02 0.948E+02 0.184E+02 -.475E+01 -.662E+01 -.102E+01 -.233E-03 -.211E-03 -.413E-04
-----------------------------------------------------------------------------------------------
-.951E+01 -.239E+02 -.353E+02 -.711E-13 0.426E-13 -.146E-12 0.951E+01 0.239E+02 0.353E+02 -.693E-03 0.178E-03 -.804E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68076 2.36054 4.75236 0.038076 0.083084 0.013759
5.44410 4.74697 3.74169 -0.078293 0.077396 -0.027997
3.33227 3.76545 6.60855 -0.074808 0.017302 0.035012
2.81169 6.35114 6.01012 0.047086 0.281570 0.017308
3.29435 2.44627 5.63146 -0.017466 -0.048965 0.002005
5.95915 3.30772 4.31990 -0.040884 -0.066819 0.003773
2.67150 5.16959 7.15351 -0.000895 -0.051587 -0.008785
5.28055 6.38440 3.80257 0.286598 -0.019917 -0.016070
3.22919 1.22646 6.48673 -0.009097 0.040200 -0.042786
2.12851 2.52550 4.69934 0.065724 0.001458 0.058639
6.66731 2.59615 3.22626 0.021570 -0.023259 0.019680
6.83325 3.54123 5.50669 -0.011790 -0.019287 -0.014750
1.21302 4.97890 7.37293 0.019649 -0.077259 0.035058
3.40735 5.54110 8.39167 -0.014964 0.026450 0.041553
3.87142 6.76837 3.57852 -0.126644 0.028818 -0.074641
6.13869 6.98516 2.74412 0.037934 0.020321 -0.049662
5.75262 6.90609 5.12758 -0.062960 -0.014427 -0.012992
3.38515 7.12412 6.15659 -0.078835 -0.255077 0.020895
-----------------------------------------------------------------------------------
total drift: -0.000389 -0.027929 0.002543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3570683508 eV
energy without entropy= -90.3733883454 energy(sigma->0) = -90.36250835
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.968 0.005 4.211
2 1.232 2.981 0.005 4.217
3 1.235 2.977 0.005 4.216
4 1.243 2.950 0.010 4.204
5 0.671 0.954 0.305 1.931
6 0.671 0.957 0.308 1.936
7 0.673 0.962 0.302 1.937
8 0.687 0.980 0.206 1.873
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.255
User time (sec): 161.415
System time (sec): 0.840
Elapsed time (sec): 162.463
Maximum memory used (kb): 892016.
Average memory used (kb): N/A
Minor page faults: 140787
Major page faults: 0
Voluntary context switches: 2385