iterations/neb0_image06_iter50_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 22:48:19
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 0.470 0.221 0.482- 6 1.63 5 1.65
2 0.538 0.468 0.405- 6 1.63 8 1.63
3 0.333 0.359 0.670- 7 1.63 5 1.65
4 0.366 0.593 0.556- 7 1.65 8 1.70
5 0.332 0.227 0.571- 9 1.47 10 1.49 1 1.65 3 1.65
6 0.594 0.320 0.442- 11 1.48 12 1.49 2 1.63 1 1.63
7 0.294 0.517 0.684- 14 1.50 13 1.51 3 1.63 4 1.65
8 0.499 0.620 0.452- 17 1.48 16 1.52 2 1.63 4 1.70
9 0.330 0.112 0.662- 5 1.47
10 0.214 0.234 0.480- 5 1.49
11 0.659 0.259 0.325- 6 1.48
12 0.691 0.334 0.554- 6 1.49
13 0.145 0.536 0.683- 7 1.51
14 0.348 0.571 0.814- 7 1.50
15 0.366 0.787 0.424-
16 0.506 0.683 0.314- 8 1.52
17 0.598 0.688 0.537- 8 1.48
18 0.328 0.742 0.477-
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)
0.470242190 0.221226510 0.482293650
0.537877320 0.468327870 0.404954590
0.333159750 0.359444460 0.669721320
0.365963700 0.593320880 0.555606280
0.331555060 0.227447700 0.570999870
0.594145710 0.320089890 0.442386650
0.294464910 0.517458780 0.684048700
0.498514170 0.619576460 0.451717950
0.329622420 0.111598020 0.661991740
0.213836590 0.233786340 0.479787250
0.658984210 0.258942820 0.324578260
0.691384820 0.334331620 0.554184590
0.144760750 0.536394920 0.682914710
0.347643010 0.570924960 0.813760300
0.365674270 0.786874290 0.424014760
0.505513140 0.683182080 0.313624090
0.598292410 0.688082100 0.537414780
0.328451680 0.741508280 0.477058500
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)
0.47024219 0.22122651 0.48229365
0.53787732 0.46832787 0.40495459
0.33315975 0.35944446 0.66972132
0.36596370 0.59332088 0.55560628
0.33155506 0.22744770 0.57099987
0.59414571 0.32008989 0.44238665
0.29446491 0.51745878 0.68404870
0.49851417 0.61957646 0.45171795
0.32962242 0.11159802 0.66199174
0.21383659 0.23378634 0.47978725
0.65898421 0.25894282 0.32457826
0.69138482 0.33433162 0.55418459
0.14476075 0.53639492 0.68291471
0.34764301 0.57092496 0.81376030
0.36567427 0.78687429 0.42401476
0.50551314 0.68318208 0.31362409
0.59829241 0.68808210 0.53741478
0.32845168 0.74150828 0.47705850
position of ions in cartesian coordinates (Angst):
4.70242190 2.21226510 4.82293650
5.37877320 4.68327870 4.04954590
3.33159750 3.59444460 6.69721320
3.65963700 5.93320880 5.55606280
3.31555060 2.27447700 5.70999870
5.94145710 3.20089890 4.42386650
2.94464910 5.17458780 6.84048700
4.98514170 6.19576460 4.51717950
3.29622420 1.11598020 6.61991740
2.13836590 2.33786340 4.79787250
6.58984210 2.58942820 3.24578260
6.91384820 3.34331620 5.54184590
1.44760750 5.36394920 6.82914710
3.47643010 5.70924960 8.13760300
3.65674270 7.86874290 4.24014760
5.05513140 6.83182080 3.13624090
5.98292410 6.88082100 5.37414780
3.28451680 7.41508280 4.77058500
--------------------------------------------------------------------------------------------------------
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 : 632
total energy-change (2. order) : 0.3756305E+03 (-0.1431168E+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 = 1156.14927317
-Hartree energ DENC = -2946.07016248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62953957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00118136
eigenvalues EBANDS = -267.80176627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.63052063 eV
energy without entropy = 375.63170199 energy(sigma->0) = 375.63091441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3708931E+03 (-0.3576670E+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 = 1156.14927317
-Hartree energ DENC = -2946.07016248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62953957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00176068
eigenvalues EBANDS = -638.69782403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.73740491 eV
energy without entropy = 4.73564423 energy(sigma->0) = 4.73681801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1003241E+03 (-0.9999544E+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 = 1156.14927317
-Hartree energ DENC = -2946.07016248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62953957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01852407
eigenvalues EBANDS = -739.03868382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58669149 eV
energy without entropy = -95.60521556 energy(sigma->0) = -95.59286618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4423391E+01 (-0.4412454E+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 = 1156.14927317
-Hartree energ DENC = -2946.07016248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62953957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02094360
eigenvalues EBANDS = -743.46449412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01008226 eV
energy without entropy = -100.03102586 energy(sigma->0) = -100.01706346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9003644E-01 (-0.9000340E-01)
number of electron 50.0000033 magnetization
augmentation part 2.7022458 magnetization
Broyden mixing:
rms(total) = 0.22615E+01 rms(broyden)= 0.22606E+01
rms(prec ) = 0.27639E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -2946.07016248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62953957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02052049
eigenvalues EBANDS = -743.55410745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10011870 eV
energy without entropy = -100.12063919 energy(sigma->0) = -100.10695886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8610798E+01 (-0.3067077E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1350550 magnetization
Broyden mixing:
rms(total) = 0.11749E+01 rms(broyden)= 0.11746E+01
rms(prec ) = 0.13069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3048.61515410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.33282535
PAW double counting = 3145.43002267 -3083.81032153
entropy T*S EENTRO = 0.02300999
eigenvalues EBANDS = -637.63412785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.48932110 eV
energy without entropy = -91.51233109 energy(sigma->0) = -91.49699110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8381981E+00 (-0.1712947E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0458230 magnetization
Broyden mixing:
rms(total) = 0.48032E+00 rms(broyden)= 0.48025E+00
rms(prec ) = 0.58527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.1185 1.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3075.66489876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.45415762
PAW double counting = 4831.25775781 -4769.76021259
entropy T*S EENTRO = 0.02591211
eigenvalues EBANDS = -611.74826358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65112302 eV
energy without entropy = -90.67703512 energy(sigma->0) = -90.65976038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811558E+00 (-0.5306432E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0653353 magnetization
Broyden mixing:
rms(total) = 0.16476E+00 rms(broyden)= 0.16474E+00
rms(prec ) = 0.22660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1777 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3091.65049842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.71105322
PAW double counting = 5580.22116853 -5518.72668303
entropy T*S EENTRO = 0.02591639
eigenvalues EBANDS = -596.63534831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26996724 eV
energy without entropy = -90.29588363 energy(sigma->0) = -90.27860604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9025252E-01 (-0.1265535E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0678943 magnetization
Broyden mixing:
rms(total) = 0.42735E-01 rms(broyden)= 0.42716E-01
rms(prec ) = 0.87715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
2.3950 1.0955 1.0955 1.5489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3108.02992862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70264283
PAW double counting = 5875.86503191 -5814.42159348
entropy T*S EENTRO = 0.02464598
eigenvalues EBANDS = -581.10493771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17971472 eV
energy without entropy = -90.20436070 energy(sigma->0) = -90.18793005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9679452E-02 (-0.4179678E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0583074 magnetization
Broyden mixing:
rms(total) = 0.31421E-01 rms(broyden)= 0.31408E-01
rms(prec ) = 0.56910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6134
2.3813 2.3813 0.9645 1.1700 1.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3117.15384819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06470334
PAW double counting = 5896.68372030 -5835.25413157
entropy T*S EENTRO = 0.02435274
eigenvalues EBANDS = -572.31925626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17003527 eV
energy without entropy = -90.19438801 energy(sigma->0) = -90.17815285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.5280076E-02 (-0.1729439E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0677709 magnetization
Broyden mixing:
rms(total) = 0.21819E-01 rms(broyden)= 0.21803E-01
rms(prec ) = 0.37437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
2.4896 2.4067 1.1417 1.1417 0.9832 0.9832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3119.00082805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98674884
PAW double counting = 5803.80340171 -5742.32529622
entropy T*S EENTRO = 0.02589666
eigenvalues EBANDS = -570.44966265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17531534 eV
energy without entropy = -90.20121200 energy(sigma->0) = -90.18394756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3820991E-03 (-0.4424721E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0651051 magnetization
Broyden mixing:
rms(total) = 0.15552E-01 rms(broyden)= 0.15551E-01
rms(prec ) = 0.27192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
2.7232 2.7232 1.2069 1.2069 0.9644 1.0330 1.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3121.43187087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08502238
PAW double counting = 5827.80093271 -5766.32994340
entropy T*S EENTRO = 0.02570409
eigenvalues EBANDS = -568.10996673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17569744 eV
energy without entropy = -90.20140153 energy(sigma->0) = -90.18426547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4029623E-02 (-0.4991301E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0624994 magnetization
Broyden mixing:
rms(total) = 0.10446E-01 rms(broyden)= 0.10435E-01
rms(prec ) = 0.17096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
3.2180 2.2951 2.2951 1.1414 1.1414 0.9449 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3123.09360843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09751721
PAW double counting = 5820.53662069 -5759.05572291
entropy T*S EENTRO = 0.02512745
eigenvalues EBANDS = -566.47408546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17972707 eV
energy without entropy = -90.20485452 energy(sigma->0) = -90.18810288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2383952E-02 (-0.1016093E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0619302 magnetization
Broyden mixing:
rms(total) = 0.88596E-02 rms(broyden)= 0.88589E-02
rms(prec ) = 0.12852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7087
4.3791 2.6087 2.1865 1.1559 1.1559 0.9857 0.9857 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3124.49235091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14301359
PAW double counting = 5837.34330336 -5775.86267864
entropy T*S EENTRO = 0.02536385
eigenvalues EBANDS = -565.12318665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18211102 eV
energy without entropy = -90.20747487 energy(sigma->0) = -90.19056563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2325558E-02 (-0.7844921E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0611107 magnetization
Broyden mixing:
rms(total) = 0.43126E-02 rms(broyden)= 0.43084E-02
rms(prec ) = 0.67433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7957
5.3038 2.7011 2.0634 1.6076 0.9673 0.9673 1.1257 1.1257 1.0477 1.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3125.01313974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14454484
PAW double counting = 5833.31395660 -5771.83589498
entropy T*S EENTRO = 0.02594589
eigenvalues EBANDS = -564.60427356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18443658 eV
energy without entropy = -90.21038246 energy(sigma->0) = -90.19308521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2449834E-02 (-0.8256837E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0629733 magnetization
Broyden mixing:
rms(total) = 0.35193E-02 rms(broyden)= 0.35145E-02
rms(prec ) = 0.49453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8152
5.9168 2.7332 2.4411 1.5849 1.0311 1.0311 1.0878 1.0878 1.0776 0.9523
1.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3124.96902433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12943307
PAW double counting = 5827.71226484 -5766.23235023
entropy T*S EENTRO = 0.02655681
eigenvalues EBANDS = -564.63819093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18688641 eV
energy without entropy = -90.21344322 energy(sigma->0) = -90.19573868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7134722E-03 (-0.1168924E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0623329 magnetization
Broyden mixing:
rms(total) = 0.28138E-02 rms(broyden)= 0.28134E-02
rms(prec ) = 0.37232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
6.4163 2.8310 2.4634 1.8723 1.0873 1.0873 1.1223 1.1223 1.1301 1.1301
0.9237 0.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3125.13204776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13617556
PAW double counting = 5830.35571871 -5768.87806891
entropy T*S EENTRO = 0.02663226
eigenvalues EBANDS = -564.48043411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18759988 eV
energy without entropy = -90.21423215 energy(sigma->0) = -90.19647730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5140819E-03 (-0.8492169E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0622314 magnetization
Broyden mixing:
rms(total) = 0.99937E-03 rms(broyden)= 0.99808E-03
rms(prec ) = 0.16147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
7.0206 3.5347 2.6441 1.9597 1.0883 1.0883 1.3644 1.1342 1.1342 0.9511
0.9511 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3125.06227049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13140480
PAW double counting = 5830.61315506 -5769.13524289
entropy T*S EENTRO = 0.02671391
eigenvalues EBANDS = -564.54629873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18811397 eV
energy without entropy = -90.21482787 energy(sigma->0) = -90.19701860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2369275E-03 (-0.2961421E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0623108 magnetization
Broyden mixing:
rms(total) = 0.83196E-03 rms(broyden)= 0.83096E-03
rms(prec ) = 0.12676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9279
7.4277 3.9238 2.6158 2.2471 1.6168 1.0938 1.0938 1.0391 1.0391 1.0978
1.0978 0.9313 0.9313 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3125.03601569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12967749
PAW double counting = 5830.76714434 -5769.28899131
entropy T*S EENTRO = 0.02688966
eigenvalues EBANDS = -564.57147975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18835089 eV
energy without entropy = -90.21524055 energy(sigma->0) = -90.19731411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1012168E-03 (-0.1724316E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0623466 magnetization
Broyden mixing:
rms(total) = 0.88239E-03 rms(broyden)= 0.88173E-03
rms(prec ) = 0.12930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
7.5389 4.2221 2.6636 2.3254 1.8136 1.1322 1.1322 0.9899 0.9899 1.0980
1.0980 0.9300 0.9300 0.9922 0.9922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3125.00960972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12812530
PAW double counting = 5830.58586444 -5769.10746439
entropy T*S EENTRO = 0.02710576
eigenvalues EBANDS = -564.59689787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18845211 eV
energy without entropy = -90.21555787 energy(sigma->0) = -90.19748736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.3601407E-04 (-0.1150539E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0623006 magnetization
Broyden mixing:
rms(total) = 0.65168E-03 rms(broyden)= 0.65115E-03
rms(prec ) = 0.10486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9941
7.8691 4.5487 2.6302 2.6302 1.9025 1.9025 1.1068 1.1068 1.1886 1.1886
1.1126 1.1126 0.9595 0.9272 0.9272 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3125.01912900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12872880
PAW double counting = 5831.14296772 -5769.66474862
entropy T*S EENTRO = 0.02727655
eigenvalues EBANDS = -564.58800795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18848812 eV
energy without entropy = -90.21576468 energy(sigma->0) = -90.19758031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.2401456E-04 (-0.1837670E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0622800 magnetization
Broyden mixing:
rms(total) = 0.48837E-03 rms(broyden)= 0.48637E-03
rms(prec ) = 0.81362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0243
8.2284 5.1496 3.3077 2.8387 1.9874 1.8860 1.1129 1.1129 1.0522 1.0522
1.0954 1.0954 1.0428 1.0428 0.9487 0.8553 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3125.02977917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12909629
PAW double counting = 5831.17104930 -5769.69301884
entropy T*S EENTRO = 0.02756607
eigenvalues EBANDS = -564.57785015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18851214 eV
energy without entropy = -90.21607820 energy(sigma->0) = -90.19770083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) : 0.3484539E-05 (-0.1604789E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0622800 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.14927317
-Hartree energ DENC = -3125.03652833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12939189
PAW double counting = 5830.96795415 -5769.48984332
entropy T*S EENTRO = 0.02785851
eigenvalues EBANDS = -564.57176593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18850865 eV
energy without entropy = -90.21636717 energy(sigma->0) = -90.19779482
--------------------------------------------------------------------------------------------------------
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 -79.6286 2 -79.7017 3 -79.5530 4 -79.5794 5 -93.0465
6 -93.0240 7 -93.1408 8 -93.4384 9 -39.5707 10 -39.6327
11 -39.6560 12 -39.6505 13 -39.5967 14 -39.5780 15 -40.4574
16 -39.6414 17 -39.8223 18 -40.9699
E-fermi : -5.6884 XC(G=0): -2.5689 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3108 2.00000
2 -23.7524 2.00000
3 -23.7060 2.00000
4 -23.1156 2.00000
5 -14.3469 2.00000
6 -13.0971 2.00000
7 -13.0264 2.00000
8 -11.2256 2.00000
9 -10.6836 2.00000
10 -10.1037 2.00000
11 -9.5500 2.00000
12 -9.2358 2.00000
13 -9.1697 2.00000
14 -8.9927 2.00000
15 -8.4358 2.00000
16 -8.3394 2.00000
17 -7.9937 2.00000
18 -7.4826 2.00000
19 -7.3979 2.00000
20 -7.0304 2.00000
21 -6.8832 2.00000
22 -6.4749 2.00000
23 -6.1213 2.00906
24 -5.9611 2.06604
25 -5.8295 1.92351
26 0.0092 0.00000
27 0.2429 0.00000
28 0.4604 0.00000
29 0.6478 0.00000
30 0.7795 0.00000
31 1.3023 0.00000
32 1.3803 0.00000
33 1.5305 0.00000
34 1.6191 0.00000
35 1.6790 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3112 2.00000
2 -23.7529 2.00000
3 -23.7065 2.00000
4 -23.1162 2.00000
5 -14.3471 2.00000
6 -13.0974 2.00000
7 -13.0267 2.00000
8 -11.2261 2.00000
9 -10.6836 2.00000
10 -10.1033 2.00000
11 -9.5509 2.00000
12 -9.2369 2.00000
13 -9.1702 2.00000
14 -8.9928 2.00000
15 -8.4360 2.00000
16 -8.3403 2.00000
17 -7.9941 2.00000
18 -7.4834 2.00000
19 -7.3988 2.00000
20 -7.0321 2.00000
21 -6.8843 2.00000
22 -6.4751 2.00000
23 -6.1197 2.00933
24 -5.9634 2.06528
25 -5.8327 1.93451
26 0.1822 0.00000
27 0.2612 0.00000
28 0.4542 0.00000
29 0.6398 0.00000
30 0.7257 0.00000
31 0.9945 0.00000
32 1.3808 0.00000
33 1.4545 0.00000
34 1.5758 0.00000
35 1.7290 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3111 2.00000
2 -23.7529 2.00000
3 -23.7067 2.00000
4 -23.1161 2.00000
5 -14.3459 2.00000
6 -13.1009 2.00000
7 -13.0267 2.00000
8 -11.2190 2.00000
9 -10.6801 2.00000
10 -10.1111 2.00000
11 -9.5574 2.00000
12 -9.2439 2.00000
13 -9.1690 2.00000
14 -8.9938 2.00000
15 -8.4357 2.00000
16 -8.3210 2.00000
17 -8.0032 2.00000
18 -7.4718 2.00000
19 -7.3958 2.00000
20 -7.0333 2.00000
21 -6.8804 2.00000
22 -6.4816 2.00000
23 -6.1220 2.00895
24 -5.9768 2.06029
25 -5.8278 1.91787
26 0.0958 0.00000
27 0.3692 0.00000
28 0.4252 0.00000
29 0.5860 0.00000
30 0.9417 0.00000
31 1.1942 0.00000
32 1.2777 0.00000
33 1.3629 0.00000
34 1.5627 0.00000
35 1.7023 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3111 2.00000
2 -23.7530 2.00000
3 -23.7066 2.00000
4 -23.1160 2.00000
5 -14.3471 2.00000
6 -13.0974 2.00000
7 -13.0266 2.00000
8 -11.2260 2.00000
9 -10.6839 2.00000
10 -10.1041 2.00000
11 -9.5503 2.00000
12 -9.2362 2.00000
13 -9.1710 2.00000
14 -8.9931 2.00000
15 -8.4353 2.00000
16 -8.3398 2.00000
17 -7.9951 2.00000
18 -7.4834 2.00000
19 -7.3989 2.00000
20 -7.0314 2.00000
21 -6.8820 2.00000
22 -6.4759 2.00000
23 -6.1235 2.00870
24 -5.9616 2.06589
25 -5.8315 1.93053
26 0.2026 0.00000
27 0.2185 0.00000
28 0.4495 0.00000
29 0.6036 0.00000
30 0.8072 0.00000
31 0.8862 0.00000
32 1.4025 0.00000
33 1.5460 0.00000
34 1.6785 0.00000
35 1.7406 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3112 2.00000
2 -23.7529 2.00000
3 -23.7065 2.00000
4 -23.1161 2.00000
5 -14.3458 2.00000
6 -13.1011 2.00000
7 -13.0268 2.00000
8 -11.2190 2.00000
9 -10.6795 2.00000
10 -10.1105 2.00000
11 -9.5579 2.00000
12 -9.2443 2.00000
13 -9.1692 2.00000
14 -8.9934 2.00000
15 -8.4354 2.00000
16 -8.3213 2.00000
17 -8.0031 2.00000
18 -7.4718 2.00000
19 -7.3959 2.00000
20 -7.0342 2.00000
21 -6.8808 2.00000
22 -6.4808 2.00000
23 -6.1198 2.00931
24 -5.9779 2.05983
25 -5.8305 1.92717
26 0.2830 0.00000
27 0.3457 0.00000
28 0.5000 0.00000
29 0.6452 0.00000
30 0.8298 0.00000
31 0.9113 0.00000
32 1.2701 0.00000
33 1.4280 0.00000
34 1.4499 0.00000
35 1.5799 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3110 2.00000
2 -23.7530 2.00000
3 -23.7067 2.00000
4 -23.1160 2.00000
5 -14.3459 2.00000
6 -13.1009 2.00000
7 -13.0267 2.00000
8 -11.2190 2.00000
9 -10.6798 2.00000
10 -10.1112 2.00000
11 -9.5572 2.00000
12 -9.2437 2.00000
13 -9.1702 2.00000
14 -8.9939 2.00000
15 -8.4347 2.00000
16 -8.3208 2.00000
17 -8.0040 2.00000
18 -7.4717 2.00000
19 -7.3960 2.00000
20 -7.0334 2.00000
21 -6.8785 2.00000
22 -6.4816 2.00000
23 -6.1233 2.00873
24 -5.9762 2.06051
25 -5.8292 1.92244
26 0.2328 0.00000
27 0.3084 0.00000
28 0.5257 0.00000
29 0.5971 0.00000
30 0.9284 0.00000
31 0.9727 0.00000
32 1.2044 0.00000
33 1.3950 0.00000
34 1.5243 0.00000
35 1.6427 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3112 2.00000
2 -23.7529 2.00000
3 -23.7065 2.00000
4 -23.1161 2.00000
5 -14.3471 2.00000
6 -13.0974 2.00000
7 -13.0267 2.00000
8 -11.2261 2.00000
9 -10.6833 2.00000
10 -10.1033 2.00000
11 -9.5508 2.00000
12 -9.2368 2.00000
13 -9.1712 2.00000
14 -8.9926 2.00000
15 -8.4349 2.00000
16 -8.3401 2.00000
17 -7.9951 2.00000
18 -7.4835 2.00000
19 -7.3989 2.00000
20 -7.0319 2.00000
21 -6.8825 2.00000
22 -6.4752 2.00000
23 -6.1210 2.00912
24 -5.9630 2.06541
25 -5.8340 1.93849
26 0.1852 0.00000
27 0.3487 0.00000
28 0.5220 0.00000
29 0.6283 0.00000
30 0.7948 0.00000
31 0.9741 0.00000
32 1.2623 0.00000
33 1.3922 0.00000
34 1.5285 0.00000
35 1.5806 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3107 2.00000
2 -23.7525 2.00000
3 -23.7063 2.00000
4 -23.1157 2.00000
5 -14.3457 2.00000
6 -13.1008 2.00000
7 -13.0265 2.00000
8 -11.2186 2.00000
9 -10.6790 2.00000
10 -10.1102 2.00000
11 -9.5575 2.00000
12 -9.2439 2.00000
13 -9.1700 2.00000
14 -8.9930 2.00000
15 -8.4340 2.00000
16 -8.3209 2.00000
17 -8.0034 2.00000
18 -7.4711 2.00000
19 -7.3955 2.00000
20 -7.0334 2.00000
21 -6.8787 2.00000
22 -6.4805 2.00000
23 -6.1208 2.00915
24 -5.9765 2.06038
25 -5.8312 1.92951
26 0.2814 0.00000
27 0.4036 0.00000
28 0.5536 0.00000
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30 0.9261 0.00000
31 1.0199 0.00000
32 1.2320 0.00000
33 1.2475 0.00000
34 1.4608 0.00000
35 1.5738 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 -0.050 -0.023 0.005 0.063 0.028 -0.007
-16.746 20.547 0.064 0.029 -0.007 -0.080 -0.036 0.009
-0.050 0.064 -10.244 0.011 -0.040 12.653 -0.015 0.053
-0.023 0.029 0.011 -10.238 0.058 -0.015 12.644 -0.078
0.005 -0.007 -0.040 0.058 -10.329 0.053 -0.078 12.767
0.063 -0.080 12.653 -0.015 0.053 -15.548 0.020 -0.072
0.028 -0.036 -0.015 12.644 -0.078 0.020 -15.535 0.105
-0.007 0.009 0.053 -0.078 12.767 -0.072 0.105 -15.700
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.177 0.076 -0.016 0.072 0.031 -0.007
0.573 0.142 0.162 0.073 -0.018 0.033 0.014 -0.003
0.177 0.162 2.286 -0.027 0.080 0.291 -0.016 0.054
0.076 0.073 -0.027 2.291 -0.117 -0.016 0.286 -0.080
-0.016 -0.018 0.080 -0.117 2.447 0.054 -0.080 0.406
0.072 0.033 0.291 -0.016 0.054 0.042 -0.005 0.015
0.031 0.014 -0.016 0.286 -0.080 -0.005 0.041 -0.022
-0.007 -0.003 0.054 -0.080 0.406 0.015 -0.022 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 18.60999 1306.89861 -169.36146 -66.90331 -47.41684 -736.14497
Hartree 751.32741 1732.54764 641.15454 -52.02781 -37.33214 -484.39864
E(xc) -204.70518 -203.97550 -204.93872 -0.15542 -0.19805 -0.63228
Local -1349.36664 -3596.24924 -1061.15554 118.16467 82.87725 1199.22047
n-local 13.50148 13.96190 15.86805 1.19400 1.51227 -0.39232
augment 7.76359 7.02963 7.78618 -0.12986 -0.18691 0.76682
Kinetic 751.71008 734.68142 758.21788 -2.15526 -0.13430 23.32163
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6262219 2.4275090 -4.8960103 -2.0129897 -0.8787193 1.7407180
in kB -5.8098506 3.8892999 -7.8442768 -3.2251664 -1.4078641 2.7889389
external PRESSURE = -3.2549425 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
-----------------------------------------------------------------------------------------------
-.397E+02 0.206E+03 0.712E+02 0.418E+02 -.227E+03 -.804E+02 -.246E+01 0.203E+02 0.937E+01 0.664E-02 -.956E-03 -.512E-02
-.101E+03 -.361E+02 0.172E+03 0.974E+02 0.361E+02 -.189E+03 0.403E+01 -.329E+00 0.175E+02 0.450E-02 0.696E-03 -.332E-02
0.620E+02 0.719E+02 -.188E+03 -.537E+02 -.783E+02 0.204E+03 -.845E+01 0.606E+01 -.160E+02 0.449E-02 0.170E-03 -.250E-02
0.867E+02 -.147E+03 -.159E+02 -.945E+02 0.155E+03 0.105E+02 0.812E+01 -.840E+01 0.529E+01 0.625E-02 0.942E-03 -.445E-02
0.123E+03 0.142E+03 -.912E+01 -.126E+03 -.145E+03 0.993E+01 0.244E+01 0.241E+01 -.571E+00 0.492E-02 -.483E-03 -.382E-02
-.178E+03 0.694E+02 0.414E+02 0.181E+03 -.700E+02 -.413E+02 -.273E+01 0.495E+00 -.387E-01 0.401E-03 0.399E-03 -.134E-02
0.115E+03 -.833E+02 -.146E+03 -.116E+03 0.834E+02 0.148E+03 0.136E+01 0.708E-01 -.260E+01 0.104E-02 -.779E-03 0.780E-03
-.727E+02 -.161E+03 0.594E+02 0.800E+02 0.161E+03 -.608E+02 -.762E+01 -.290E+00 0.158E+01 0.612E-02 -.752E-03 -.465E-02
0.110E+02 0.424E+02 -.300E+02 -.111E+02 -.452E+02 0.320E+02 0.244E-01 0.254E+01 -.206E+01 0.600E-03 -.352E-03 -.282E-03
0.466E+02 0.148E+02 0.267E+02 -.490E+02 -.147E+02 -.286E+02 0.250E+01 -.132E+00 0.193E+01 0.532E-04 -.122E-03 -.712E-03
-.333E+02 0.231E+02 0.394E+02 0.348E+02 -.245E+02 -.421E+02 -.142E+01 0.137E+01 0.258E+01 -.118E-03 0.222E-03 0.327E-03
-.472E+02 0.536E+01 -.284E+02 0.493E+02 -.511E+01 0.309E+02 -.207E+01 -.303E+00 -.235E+01 -.101E-03 0.473E-04 -.726E-03
0.506E+02 -.126E+02 -.131E+02 -.533E+02 0.129E+02 0.129E+02 0.304E+01 -.371E+00 -.300E-01 -.676E-03 0.185E-03 -.187E-03
-.455E+01 -.215E+02 -.491E+02 0.567E+01 0.225E+02 0.516E+02 -.108E+01 -.111E+01 -.271E+01 0.663E-03 0.257E-03 0.522E-03
0.471E+01 -.395E+02 0.276E+02 -.350E+01 0.426E+02 -.304E+02 -.189E+01 -.277E+01 0.306E+01 0.829E-03 -.121E-04 -.643E-03
-.886E+01 -.296E+02 0.449E+02 0.866E+01 0.307E+02 -.471E+02 -.273E+00 -.117E+01 0.274E+01 0.583E-03 -.260E-03 0.129E-03
-.405E+02 -.328E+02 -.193E+02 0.427E+02 0.343E+02 0.212E+02 -.214E+01 -.149E+01 -.184E+01 0.475E-03 -.125E-03 -.705E-03
0.327E+02 -.324E+02 0.372E+01 -.350E+02 0.312E+02 -.135E+01 0.244E+01 0.251E+01 -.313E+01 0.541E-03 0.710E-03 -.992E-03
-----------------------------------------------------------------------------------------------
0.615E+01 -.194E+02 -.128E+02 -.284E-13 0.178E-12 0.513E-13 -.618E+01 0.194E+02 0.128E+02 0.372E-01 -.212E-03 -.277E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70242 2.21227 4.82294 -0.263210 -0.160169 0.141967
5.37877 4.68328 4.04955 0.400627 -0.312925 -0.124746
3.33160 3.59444 6.69721 -0.132739 -0.310667 0.178611
3.65964 5.93321 5.55606 0.309250 -0.288501 -0.091830
3.31555 2.27448 5.71000 0.037778 0.171678 0.237250
5.94146 3.20090 4.42387 0.241237 -0.183480 -0.013659
2.94465 5.17459 6.84049 0.133193 0.175655 -0.158256
4.98514 6.19576 4.51718 -0.306934 -0.227148 0.218577
3.29622 1.11598 6.61992 -0.051695 -0.274997 -0.024016
2.13837 2.33786 4.79787 0.054042 -0.031876 -0.011271
6.58984 2.58943 3.24578 0.073728 0.017162 -0.163210
6.91385 3.34332 5.54185 0.002587 -0.050434 0.119079
1.44761 5.36395 6.82915 0.348994 -0.001382 -0.214341
3.47643 5.70925 8.13760 0.038311 -0.106331 -0.242432
3.65674 7.86874 4.24015 -0.678725 0.307027 0.290398
5.05513 6.83182 3.13624 -0.473965 -0.065045 0.559344
5.98292 6.88082 5.37415 0.113962 0.016987 0.061050
3.28452 7.41508 4.77058 0.153559 1.324447 -0.762515
-----------------------------------------------------------------------------------
total drift: 0.008681 0.005316 -0.029947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1885086535 eV
energy without entropy= -90.2163671679 energy(sigma->0) = -90.19779482
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.972 0.006 4.216
2 1.238 2.985 0.005 4.228
3 1.236 2.980 0.005 4.220
4 1.236 2.966 0.004 4.206
5 0.674 0.957 0.303 1.934
6 0.674 0.973 0.318 1.965
7 0.669 0.946 0.304 1.918
8 0.666 0.918 0.292 1.877
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.151 0.001 0.000 0.151
15 0.157 0.001 0.000 0.159
16 0.148 0.001 0.000 0.148
17 0.152 0.001 0.000 0.153
18 0.146 0.002 0.000 0.148
--------------------------------------------------
tot 9.15 15.71 1.24 26.09
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): 159.823
User time (sec): 158.939
System time (sec): 0.884
Elapsed time (sec): 160.010
Maximum memory used (kb): 892856.
Average memory used (kb): N/A
Minor page faults: 152540
Major page faults: 0
Voluntary context switches: 2817