iterations/neb0_image02_iter55_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 23:02:22
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 1.64 8 1.65
3 0.334 0.377 0.661- 5 1.64 7 1.64
4 0.281 0.635 0.601- 18 0.98 7 1.64
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 1.49 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.529 0.639 0.380- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.323 0.123 0.648- 5 1.49
10 0.213 0.253 0.470- 5 1.49
11 0.667 0.259 0.323- 6 1.49
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 0.690 0.513- 8 1.50
18 0.339 0.713 0.616- 4 0.98
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)
0.467996800 0.236058760 0.475194050
0.544349680 0.474812820 0.374146850
0.333510300 0.376773700 0.660751690
0.280927410 0.634516190 0.601326380
0.329341150 0.244699020 0.563091400
0.595818470 0.330795780 0.432040800
0.267291900 0.516965940 0.715200060
0.528502470 0.638531030 0.380271010
0.322907510 0.122702970 0.648451890
0.212917520 0.252607950 0.469779380
0.666814200 0.259483650 0.322828910
0.683466020 0.353987580 0.550697460
0.121341450 0.498127020 0.737322460
0.340789490 0.553712680 0.839334760
0.386971930 0.676671720 0.357963900
0.613646310 0.698622640 0.274317500
0.574847950 0.690448380 0.512780390
0.338645570 0.713000120 0.615559110
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)
0.46799680 0.23605876 0.47519405
0.54434968 0.47481282 0.37414685
0.33351030 0.37677370 0.66075169
0.28092741 0.63451619 0.60132638
0.32934115 0.24469902 0.56309140
0.59581847 0.33079578 0.43204080
0.26729190 0.51696594 0.71520006
0.52850247 0.63853103 0.38027101
0.32290751 0.12270297 0.64845189
0.21291752 0.25260795 0.46977938
0.66681420 0.25948365 0.32282891
0.68346602 0.35398758 0.55069746
0.12134145 0.49812702 0.73732246
0.34078949 0.55371268 0.83933476
0.38697193 0.67667172 0.35796390
0.61364631 0.69862264 0.27431750
0.57484795 0.69044838 0.51278039
0.33864557 0.71300012 0.61555911
position of ions in cartesian coordinates (Angst):
4.67996800 2.36058760 4.75194050
5.44349680 4.74812820 3.74146850
3.33510300 3.76773700 6.60751690
2.80927410 6.34516190 6.01326380
3.29341150 2.44699020 5.63091400
5.95818470 3.30795780 4.32040800
2.67291900 5.16965940 7.15200060
5.28502470 6.38531030 3.80271010
3.22907510 1.22702970 6.48451890
2.12917520 2.52607950 4.69779380
6.66814200 2.59483650 3.22828910
6.83466020 3.53987580 5.50697460
1.21341450 4.98127020 7.37322460
3.40789490 5.53712680 8.39334760
3.86971930 6.76671720 3.57963900
6.13646310 6.98622640 2.74317500
5.74847950 6.90448380 5.12780390
3.38645570 7.13000120 6.15559110
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3678947E+03 (-0.1429332E+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 = 911.95655979
-Hartree energ DENC = -2706.60445234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90538920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00448894
eigenvalues EBANDS = -270.08317533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.89465037 eV
energy without entropy = 367.89913931 energy(sigma->0) = 367.89614669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3632692E+03 (-0.3484666E+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 = 911.95655979
-Hartree energ DENC = -2706.60445234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90538920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00419922
eigenvalues EBANDS = -633.36107255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.62544132 eV
energy without entropy = 4.62124210 energy(sigma->0) = 4.62404158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002966E+03 (-0.9996059E+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 = 911.95655979
-Hartree energ DENC = -2706.60445234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90538920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01798593
eigenvalues EBANDS = -733.67149612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67119554 eV
energy without entropy = -95.68918147 energy(sigma->0) = -95.67719085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4478312E+01 (-0.4468123E+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 = 911.95655979
-Hartree energ DENC = -2706.60445234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90538920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02478442
eigenvalues EBANDS = -738.15660673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14950767 eV
energy without entropy = -100.17429209 energy(sigma->0) = -100.15776914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8721115E-01 (-0.8716863E-01)
number of electron 49.9999889 magnetization
augmentation part 2.6697743 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01
rms(prec ) = 0.27331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2706.60445234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90538920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02433577
eigenvalues EBANDS = -738.24336924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23671882 eV
energy without entropy = -100.26105459 energy(sigma->0) = -100.24483075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8593148E+01 (-0.3093056E+01)
number of electron 49.9999906 magnetization
augmentation part 2.1086535 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11690E+01
rms(prec ) = 0.13035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2809.55293545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63468166
PAW double counting = 3107.82096637 -3046.23472120
entropy T*S EENTRO = 0.01942428
eigenvalues EBANDS = -631.92269754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64357089 eV
energy without entropy = -91.66299517 energy(sigma->0) = -91.65004565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8260814E+00 (-0.1815383E+00)
number of electron 49.9999909 magnetization
augmentation part 2.0214885 magnetization
Broyden mixing:
rms(total) = 0.48385E+00 rms(broyden)= 0.48378E+00
rms(prec ) = 0.59159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
1.1367 1.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2835.83029092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71704949
PAW double counting = 4737.99434332 -4676.52438729
entropy T*S EENTRO = 0.01869034
eigenvalues EBANDS = -606.78460542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81748949 eV
energy without entropy = -90.83617983 energy(sigma->0) = -90.82371960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3887079E+00 (-0.5662930E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0447149 magnetization
Broyden mixing:
rms(total) = 0.16832E+00 rms(broyden)= 0.16831E+00
rms(prec ) = 0.23075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2041 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2850.99944207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95541548
PAW double counting = 5452.83942867 -5391.37167029
entropy T*S EENTRO = 0.01799553
eigenvalues EBANDS = -592.46221988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42878158 eV
energy without entropy = -90.44677711 energy(sigma->0) = -90.43478009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8977210E-01 (-0.1399367E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0479902 magnetization
Broyden mixing:
rms(total) = 0.43647E-01 rms(broyden)= 0.43623E-01
rms(prec ) = 0.87629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.3555 1.1082 1.1082 1.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2867.27852126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99141222
PAW double counting = 5762.40118643 -5700.98956502
entropy T*S EENTRO = 0.01787285
eigenvalues EBANDS = -577.07310570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33900948 eV
energy without entropy = -90.35688233 energy(sigma->0) = -90.34496710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6614764E-02 (-0.4481893E-02)
number of electron 49.9999908 magnetization
augmentation part 2.0372619 magnetization
Broyden mixing:
rms(total) = 0.31679E-01 rms(broyden)= 0.31666E-01
rms(prec ) = 0.55220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
2.2831 2.2831 0.9063 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2875.98112528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35148964
PAW double counting = 5795.80157409 -5734.40296000
entropy T*S EENTRO = 0.01751000
eigenvalues EBANDS = -568.71059416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33239472 eV
energy without entropy = -90.34990471 energy(sigma->0) = -90.33823138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3665086E-02 (-0.7084424E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0392016 magnetization
Broyden mixing:
rms(total) = 0.15316E-01 rms(broyden)= 0.15314E-01
rms(prec ) = 0.34042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
2.6925 1.9760 1.0856 1.0856 1.2135 1.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2877.48415904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32356205
PAW double counting = 5745.71531320 -5684.28483639
entropy T*S EENTRO = 0.01744557
eigenvalues EBANDS = -567.21509618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33605980 eV
energy without entropy = -90.35350538 energy(sigma->0) = -90.34187499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3265330E-02 (-0.6490967E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0430567 magnetization
Broyden mixing:
rms(total) = 0.12220E-01 rms(broyden)= 0.12211E-01
rms(prec ) = 0.23043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
2.6916 2.6060 0.9535 1.1425 1.1425 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2879.91797496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39255974
PAW double counting = 5743.07464204 -5681.63147577
entropy T*S EENTRO = 0.01751046
eigenvalues EBANDS = -564.86629762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33932513 eV
energy without entropy = -90.35683559 energy(sigma->0) = -90.34516195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3000132E-02 (-0.1075739E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0429941 magnetization
Broyden mixing:
rms(total) = 0.81062E-02 rms(broyden)= 0.81056E-02
rms(prec ) = 0.15242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6919
3.5916 2.4615 2.1460 0.9309 1.0893 1.0893 1.1132 1.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2880.73812029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36983713
PAW double counting = 5720.89621432 -5659.44727341
entropy T*S EENTRO = 0.01738522
eigenvalues EBANDS = -564.03207921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34232527 eV
energy without entropy = -90.35971048 energy(sigma->0) = -90.34812034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3083159E-02 (-0.1736047E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0410820 magnetization
Broyden mixing:
rms(total) = 0.59646E-02 rms(broyden)= 0.59605E-02
rms(prec ) = 0.95214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7328
4.3771 2.5040 2.4092 1.1491 1.1491 1.0533 0.8903 1.0317 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2882.31478401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41174040
PAW double counting = 5735.63826213 -5674.19109215
entropy T*S EENTRO = 0.01727602
eigenvalues EBANDS = -562.49852181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34540842 eV
energy without entropy = -90.36268445 energy(sigma->0) = -90.35116710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.2555481E-02 (-0.6143101E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0404000 magnetization
Broyden mixing:
rms(total) = 0.37911E-02 rms(broyden)= 0.37892E-02
rms(prec ) = 0.56746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7617
5.2177 2.6860 2.2558 1.0619 1.0619 1.4107 1.0920 1.0920 0.9142 0.8246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2882.75075497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41928019
PAW double counting = 5738.06380990 -5676.61908421
entropy T*S EENTRO = 0.01729750
eigenvalues EBANDS = -562.07022331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34796391 eV
energy without entropy = -90.36526141 energy(sigma->0) = -90.35372974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9972622E-03 (-0.3635559E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0415455 magnetization
Broyden mixing:
rms(total) = 0.33189E-02 rms(broyden)= 0.33170E-02
rms(prec ) = 0.46929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8250
5.7606 2.8909 2.5637 1.7059 1.1262 1.1262 1.0426 1.0426 0.8985 0.9589
0.9589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2882.70224278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40879673
PAW double counting = 5733.93102219 -5672.48330628
entropy T*S EENTRO = 0.01729709
eigenvalues EBANDS = -562.11223911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34896117 eV
energy without entropy = -90.36625826 energy(sigma->0) = -90.35472686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.9779646E-03 (-0.1584276E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0420051 magnetization
Broyden mixing:
rms(total) = 0.20581E-02 rms(broyden)= 0.20575E-02
rms(prec ) = 0.27497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8336
6.3199 3.0084 2.5129 2.0237 1.0011 1.0011 1.1067 1.1067 1.1374 0.8968
0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2882.77131615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40748336
PAW double counting = 5734.93779038 -5673.48967707
entropy T*S EENTRO = 0.01727639
eigenvalues EBANDS = -562.04320703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34993913 eV
energy without entropy = -90.36721553 energy(sigma->0) = -90.35569793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2503189E-03 (-0.9500308E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0417109 magnetization
Broyden mixing:
rms(total) = 0.12644E-02 rms(broyden)= 0.12630E-02
rms(prec ) = 0.16880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9101
6.8305 3.5540 2.5515 2.2224 1.4267 0.9887 0.9887 0.9316 0.9316 1.0872
1.0872 1.1154 1.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2882.75078378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40583551
PAW double counting = 5735.34520350 -5673.89705926
entropy T*S EENTRO = 0.01725924
eigenvalues EBANDS = -562.06235565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35018945 eV
energy without entropy = -90.36744869 energy(sigma->0) = -90.35594253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.1970041E-03 (-0.2271675E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0416130 magnetization
Broyden mixing:
rms(total) = 0.47640E-03 rms(broyden)= 0.47616E-03
rms(prec ) = 0.66058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9407
7.3355 3.9545 2.6090 2.3685 1.7592 0.9913 0.9913 1.1362 1.1362 1.0518
1.0518 0.9494 0.9175 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2882.73319310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40508583
PAW double counting = 5735.73300154 -5674.28479504
entropy T*S EENTRO = 0.01725428
eigenvalues EBANDS = -562.07945095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35038646 eV
energy without entropy = -90.36764074 energy(sigma->0) = -90.35613788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7381344E-04 (-0.1344845E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0414912 magnetization
Broyden mixing:
rms(total) = 0.34884E-03 rms(broyden)= 0.34858E-03
rms(prec ) = 0.45838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
7.5808 4.1646 2.7440 2.2651 1.6949 1.0227 1.0227 1.2281 1.2281 1.1281
1.1281 1.1005 0.9534 0.9534 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2882.74177275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40601277
PAW double counting = 5736.34514765 -5674.89729528
entropy T*S EENTRO = 0.01725466
eigenvalues EBANDS = -562.07151830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35046027 eV
energy without entropy = -90.36771493 energy(sigma->0) = -90.35621182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.3071208E-04 (-0.4820532E-06)
number of electron 49.9999908 magnetization
augmentation part 2.0414287 magnetization
Broyden mixing:
rms(total) = 0.45863E-03 rms(broyden)= 0.45855E-03
rms(prec ) = 0.56892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9637
7.6909 4.3112 2.4890 2.4302 2.4302 1.8597 1.0046 1.0046 1.1950 1.1950
1.0433 1.0433 0.9004 0.9004 0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2882.74324996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40620260
PAW double counting = 5736.44755968 -5675.00001123
entropy T*S EENTRO = 0.01725769
eigenvalues EBANDS = -562.06996075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35049098 eV
energy without entropy = -90.36774867 energy(sigma->0) = -90.35624354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.2033914E-04 (-0.4707224E-06)
number of electron 49.9999908 magnetization
augmentation part 2.0414711 magnetization
Broyden mixing:
rms(total) = 0.48083E-03 rms(broyden)= 0.48078E-03
rms(prec ) = 0.59447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
7.7747 4.6792 2.7463 2.6193 2.0314 1.7432 1.0197 1.0197 1.1294 1.1294
1.0346 1.0346 1.0478 1.0478 0.9397 0.9397 0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2882.73140448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40554505
PAW double counting = 5735.74708577 -5674.29953026
entropy T*S EENTRO = 0.01726094
eigenvalues EBANDS = -562.08117932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35051132 eV
energy without entropy = -90.36777226 energy(sigma->0) = -90.35626497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1278606E-05 (-0.1455675E-06)
number of electron 49.9999908 magnetization
augmentation part 2.0414711 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.95655979
-Hartree energ DENC = -2882.72690226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40534568
PAW double counting = 5735.57816296 -5674.13048007
entropy T*S EENTRO = 0.01725923
eigenvalues EBANDS = -562.08560913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35051260 eV
energy without entropy = -90.36777183 energy(sigma->0) = -90.35626568
--------------------------------------------------------------------------------------------------------
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 -79.6272 2 -79.6332 3 -79.6824 4 -79.6839 5 -93.1329
6 -93.0595 7 -93.0018 8 -92.6833 9 -39.6714 10 -39.6516
11 -39.5954 12 -39.5886 13 -39.5669 14 -39.6650 15 -39.6259
16 -39.5955 17 -39.7218 18 -43.8855
E-fermi : -5.7382 XC(G=0): -2.6446 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -23.9804 2.00000
3 -23.6369 2.00000
4 -23.3099 2.00000
5 -14.0370 2.00000
6 -13.4364 2.00000
7 -12.5820 2.00000
8 -11.5385 2.00000
9 -10.4936 2.00000
10 -9.8587 2.00000
11 -9.4365 2.00000
12 -9.3241 2.00000
13 -8.9363 2.00000
14 -8.5703 2.00000
15 -8.5031 2.00000
16 -8.1919 2.00000
17 -7.8139 2.00000
18 -7.5702 2.00000
19 -7.1157 2.00000
20 -6.9042 2.00000
21 -6.8383 2.00000
22 -6.4151 2.00002
23 -6.2907 2.00066
24 -6.1290 2.01850
25 -5.8990 1.98203
26 -0.0331 0.00000
27 0.0859 0.00000
28 0.5823 0.00000
29 0.6402 0.00000
30 0.7108 0.00000
31 1.1919 0.00000
32 1.3552 0.00000
33 1.5221 0.00000
34 1.5878 0.00000
35 1.7866 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2206 2.00000
2 -23.9809 2.00000
3 -23.6374 2.00000
4 -23.3104 2.00000
5 -14.0372 2.00000
6 -13.4366 2.00000
7 -12.5825 2.00000
8 -11.5390 2.00000
9 -10.4931 2.00000
10 -9.8591 2.00000
11 -9.4380 2.00000
12 -9.3253 2.00000
13 -8.9363 2.00000
14 -8.5707 2.00000
15 -8.5027 2.00000
16 -8.1921 2.00000
17 -7.8149 2.00000
18 -7.5706 2.00000
19 -7.1180 2.00000
20 -6.9055 2.00000
21 -6.8397 2.00000
22 -6.4165 2.00002
23 -6.2923 2.00064
24 -6.1242 2.01992
25 -5.9034 1.99289
26 0.0217 0.00000
27 0.1790 0.00000
28 0.5296 0.00000
29 0.6990 0.00000
30 0.7458 0.00000
31 0.9616 0.00000
32 1.3013 0.00000
33 1.4608 0.00000
34 1.6391 0.00000
35 1.7459 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2207 2.00000
2 -23.9809 2.00000
3 -23.6373 2.00000
4 -23.3104 2.00000
5 -14.0365 2.00000
6 -13.4364 2.00000
7 -12.5847 2.00000
8 -11.5392 2.00000
9 -10.4902 2.00000
10 -9.8582 2.00000
11 -9.4363 2.00000
12 -9.3292 2.00000
13 -8.9357 2.00000
14 -8.5705 2.00000
15 -8.5073 2.00000
16 -8.1934 2.00000
17 -7.8164 2.00000
18 -7.5696 2.00000
19 -7.1166 2.00000
20 -6.9021 2.00000
21 -6.8355 2.00000
22 -6.4208 2.00002
23 -6.2897 2.00068
24 -6.1294 2.01838
25 -5.8931 1.96640
26 -0.0523 0.00000
27 0.1303 0.00000
28 0.4978 0.00000
29 0.6475 0.00000
30 0.9859 0.00000
31 1.0076 0.00000
32 1.1250 0.00000
33 1.5291 0.00000
34 1.5983 0.00000
35 1.6621 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2207 2.00000
2 -23.9808 2.00000
3 -23.6373 2.00000
4 -23.3103 2.00000
5 -14.0373 2.00000
6 -13.4365 2.00000
7 -12.5826 2.00000
8 -11.5392 2.00000
9 -10.4934 2.00000
10 -9.8595 2.00000
11 -9.4379 2.00000
12 -9.3240 2.00000
13 -8.9364 2.00000
14 -8.5702 2.00000
15 -8.5034 2.00000
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17 -7.8151 2.00000
18 -7.5711 2.00000
19 -7.1183 2.00000
20 -6.9021 2.00000
21 -6.8395 2.00000
22 -6.4167 2.00002
23 -6.2915 2.00065
24 -6.1297 2.01830
25 -5.9002 1.98526
26 0.0320 0.00000
27 0.1669 0.00000
28 0.4944 0.00000
29 0.6937 0.00000
30 0.7149 0.00000
31 1.0625 0.00000
32 1.2551 0.00000
33 1.4708 0.00000
34 1.6278 0.00000
35 1.6978 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2206 2.00000
2 -23.9809 2.00000
3 -23.6374 2.00000
4 -23.3103 2.00000
5 -14.0365 2.00000
6 -13.4364 2.00000
7 -12.5848 2.00000
8 -11.5390 2.00000
9 -10.4893 2.00000
10 -9.8581 2.00000
11 -9.4373 2.00000
12 -9.3299 2.00000
13 -8.9351 2.00000
14 -8.5703 2.00000
15 -8.5066 2.00000
16 -8.1929 2.00000
17 -7.8169 2.00000
18 -7.5693 2.00000
19 -7.1177 2.00000
20 -6.9031 2.00000
21 -6.8360 2.00000
22 -6.4213 2.00002
23 -6.2907 2.00066
24 -6.1236 2.02011
25 -5.8970 1.97710
26 -0.0196 0.00000
27 0.2053 0.00000
28 0.5832 0.00000
29 0.6539 0.00000
30 0.8415 0.00000
31 1.0800 0.00000
32 1.1896 0.00000
33 1.3405 0.00000
34 1.5217 0.00000
35 1.6105 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2204 2.00000
2 -23.9808 2.00000
3 -23.6373 2.00000
4 -23.3105 2.00000
5 -14.0365 2.00000
6 -13.4362 2.00000
7 -12.5848 2.00000
8 -11.5393 2.00000
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12 -9.3287 2.00000
13 -8.9353 2.00000
14 -8.5697 2.00000
15 -8.5074 2.00000
16 -8.1932 2.00000
17 -7.8170 2.00000
18 -7.5698 2.00000
19 -7.1179 2.00000
20 -6.8995 2.00000
21 -6.8358 2.00000
22 -6.4217 2.00001
23 -6.2900 2.00067
24 -6.1292 2.01844
25 -5.8932 1.96684
26 0.0087 0.00000
27 0.1866 0.00000
28 0.4675 0.00000
29 0.6934 0.00000
30 0.8414 0.00000
31 1.0360 0.00000
32 1.2041 0.00000
33 1.4242 0.00000
34 1.5330 0.00000
35 1.6998 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2206 2.00000
2 -23.9808 2.00000
3 -23.6373 2.00000
4 -23.3104 2.00000
5 -14.0372 2.00000
6 -13.4365 2.00000
7 -12.5827 2.00000
8 -11.5391 2.00000
9 -10.4925 2.00000
10 -9.8593 2.00000
11 -9.4389 2.00000
12 -9.3246 2.00000
13 -8.9359 2.00000
14 -8.5700 2.00000
15 -8.5025 2.00000
16 -8.1920 2.00000
17 -7.8157 2.00000
18 -7.5708 2.00000
19 -7.1199 2.00000
20 -6.9029 2.00000
21 -6.8398 2.00000
22 -6.4173 2.00002
23 -6.2924 2.00063
24 -6.1240 2.01998
25 -5.9039 1.99393
26 0.0493 0.00000
27 0.2540 0.00000
28 0.5876 0.00000
29 0.6438 0.00000
30 0.8473 0.00000
31 0.9744 0.00000
32 1.2141 0.00000
33 1.3344 0.00000
34 1.4816 0.00000
35 1.6824 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2203 2.00000
2 -23.9804 2.00000
3 -23.6369 2.00000
4 -23.3100 2.00000
5 -14.0363 2.00000
6 -13.4361 2.00000
7 -12.5846 2.00000
8 -11.5388 2.00000
9 -10.4886 2.00000
10 -9.8582 2.00000
11 -9.4380 2.00000
12 -9.3290 2.00000
13 -8.9344 2.00000
14 -8.5691 2.00000
15 -8.5060 2.00000
16 -8.1925 2.00000
17 -7.8171 2.00000
18 -7.5689 2.00000
19 -7.1190 2.00000
20 -6.9002 2.00000
21 -6.8353 2.00000
22 -6.4218 2.00001
23 -6.2904 2.00067
24 -6.1230 2.02027
25 -5.8967 1.97627
26 0.0297 0.00000
27 0.2493 0.00000
28 0.5676 0.00000
29 0.6084 0.00000
30 0.9412 0.00000
31 1.1259 0.00000
32 1.1914 0.00000
33 1.3437 0.00000
34 1.4977 0.00000
35 1.6684 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 -16.747 -0.048 -0.022 0.006 0.060 0.027 -0.008
-16.747 20.548 0.061 0.028 -0.008 -0.077 -0.035 0.010
-0.048 0.061 -10.241 0.011 -0.037 12.650 -0.015 0.049
-0.022 0.028 0.011 -10.240 0.060 -0.015 12.648 -0.080
0.006 -0.008 -0.037 0.060 -10.331 0.049 -0.080 12.769
0.060 -0.077 12.650 -0.015 0.049 -15.543 0.020 -0.066
0.027 -0.035 -0.015 12.648 -0.080 0.020 -15.540 0.108
-0.008 0.010 0.049 -0.080 12.769 -0.066 0.108 -15.704
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 0.157 0.071 -0.019 0.031 0.014 -0.004
0.167 0.157 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 -0.019 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 -30.95571 1072.22876 -129.31858 -56.95218 -38.74266 -588.89800
Hartree 732.11039 1462.95444 687.66136 -60.14107 -26.66769 -434.40439
E(xc) -204.31775 -203.35463 -204.43461 0.10511 0.02367 -0.26592
Local -1287.54200 -3079.22425 -1154.08915 125.51230 66.50469 1014.87869
n-local 17.35116 16.63410 15.97013 0.26892 -0.49127 -0.15288
augment 7.56792 5.97219 8.21908 -0.63697 -0.03237 0.24415
Kinetic 755.01384 714.03779 766.00571 -8.32946 -1.10493 8.01048
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2390996 -3.2185547 -2.4530041 -0.1733546 -0.5105619 -0.5878602
in kB -5.1896119 -5.1566954 -3.9301475 -0.2777448 -0.8180106 -0.9418563
external PRESSURE = -4.7588183 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 0.631E+02 0.384E+02 -.210E+03 -.720E+02 -.245E+01 0.197E+02 0.892E+01 -.359E-04 -.444E-03 -.866E-04
-.549E+02 -.429E+02 0.136E+03 0.479E+02 0.390E+02 -.149E+03 0.693E+01 0.393E+01 0.132E+02 0.268E-04 -.811E-04 -.963E-03
0.166E+02 0.528E+02 -.138E+03 -.279E+01 -.543E+02 0.147E+03 -.139E+02 0.139E+01 -.878E+01 -.307E-04 -.219E-03 0.275E-03
0.101E+03 -.144E+03 0.399E+02 -.122E+03 0.137E+03 -.684E+02 0.213E+02 0.823E+01 0.285E+02 -.281E-03 0.471E-03 0.233E-04
0.118E+03 0.134E+03 -.568E+01 -.120E+03 -.136E+03 0.541E+01 0.250E+01 0.212E+01 0.282E+00 -.453E-03 -.502E-03 0.439E-04
-.165E+03 0.632E+02 0.228E+02 0.168E+03 -.639E+02 -.226E+02 -.364E+01 0.620E+00 -.217E+00 0.125E-03 0.921E-03 -.507E-03
0.850E+02 -.349E+02 -.151E+03 -.866E+02 0.367E+02 0.154E+03 0.151E+01 -.198E+01 -.261E+01 -.216E-03 0.670E-03 0.457E-05
-.279E+02 -.144E+03 0.466E+02 0.276E+02 0.148E+03 -.470E+02 0.444E+00 -.378E+01 0.316E+00 0.996E-04 -.799E-03 -.121E-03
0.113E+02 0.423E+02 -.265E+02 -.115E+02 -.448E+02 0.283E+02 0.128E+00 0.257E+01 -.181E+01 -.502E-04 -.865E-04 0.257E-04
0.446E+02 0.136E+02 0.277E+02 -.470E+02 -.134E+02 -.296E+02 0.243E+01 -.162E+00 0.197E+01 -.551E-04 -.480E-04 0.150E-04
-.335E+02 0.258E+02 0.346E+02 0.350E+02 -.274E+02 -.369E+02 -.152E+01 0.154E+01 0.237E+01 0.418E-04 -.261E-04 -.697E-04
-.430E+02 0.171E+01 -.308E+02 0.448E+02 -.124E+01 0.333E+02 -.184E+01 -.483E+00 -.249E+01 0.848E-04 0.140E-04 0.415E-04
0.485E+02 0.747E+00 -.204E+02 -.516E+02 -.120E+01 0.209E+02 0.312E+01 0.363E+00 -.462E+00 -.661E-04 0.854E-05 0.295E-04
-.119E+02 -.146E+02 -.471E+02 0.134E+02 0.154E+02 0.497E+02 -.156E+01 -.752E+00 -.264E+01 0.154E-04 0.509E-04 0.708E-04
0.286E+02 -.253E+02 0.242E+02 -.317E+02 0.261E+02 -.247E+02 0.307E+01 -.791E+00 0.450E+00 -.166E-04 0.202E-04 -.538E-05
-.243E+02 -.259E+02 0.308E+02 0.261E+02 0.272E+02 -.331E+02 -.179E+01 -.127E+01 0.224E+01 0.271E-04 0.151E-04 -.506E-04
-.248E+02 -.290E+02 -.244E+02 0.257E+02 0.300E+02 0.271E+02 -.988E+00 -.105E+01 -.267E+01 0.443E-05 0.373E-04 0.377E-04
-.419E+02 -.877E+02 -.167E+02 0.460E+02 0.934E+02 0.176E+02 -.454E+01 -.639E+01 -.929E+00 -.187E-03 -.169E-03 -.197E-04
-----------------------------------------------------------------------------------------------
-.926E+01 -.239E+02 -.356E+02 0.568E-13 -.156E-12 0.426E-13 0.926E+01 0.238E+02 0.356E+02 -.967E-03 -.167E-03 -.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67997 2.36059 4.75194 0.036363 0.082061 0.011106
5.44350 4.74813 3.74147 -0.047721 0.028816 -0.018298
3.33510 3.76774 6.60752 -0.066535 -0.074216 -0.006359
2.80927 6.34516 6.01326 0.375080 0.870479 -0.068412
3.29341 2.44699 5.63091 0.008376 -0.003999 0.018096
5.95818 3.30796 4.32041 -0.019882 -0.053405 -0.003799
2.67292 5.16966 7.15200 -0.053508 -0.148637 0.188711
5.28502 6.38531 3.80271 0.104914 -0.026085 -0.037512
3.22908 1.22703 6.48452 -0.014517 0.029803 -0.030283
2.12918 2.52608 4.69779 0.053570 0.003718 0.056921
6.66814 2.59484 3.22829 0.013345 -0.015730 0.019845
6.83466 3.53988 5.50697 -0.027997 -0.016536 -0.024006
1.21341 4.98127 7.37322 0.032440 -0.091554 0.033659
3.40789 5.53713 8.39335 -0.020706 0.027533 0.024611
3.86972 6.76672 3.57964 -0.042786 0.017728 -0.065353
6.13646 6.98623 2.74318 0.077739 0.038590 -0.074479
5.74848 6.90448 5.12780 -0.026630 0.007664 0.028661
3.38646 7.13000 6.15559 -0.381544 -0.676230 -0.053109
-----------------------------------------------------------------------------------
total drift: -0.000222 -0.015221 0.005013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3505125985 eV
energy without entropy= -90.3677718296 energy(sigma->0) = -90.35626568
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.947 0.010 4.201
5 0.671 0.954 0.305 1.930
6 0.671 0.956 0.308 1.935
7 0.674 0.966 0.306 1.945
8 0.687 0.981 0.206 1.874
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 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.149 0.005 0.000 0.154
--------------------------------------------------
tot 9.16 15.74 1.15 26.06
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): 163.475
User time (sec): 162.671
System time (sec): 0.804
Elapsed time (sec): 163.783
Maximum memory used (kb): 890848.
Average memory used (kb): N/A
Minor page faults: 172820
Major page faults: 0
Voluntary context switches: 4113