./iterations/neb0_image03_iter221_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 2024.09.30 06:48:40
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 0.457 0.266 0.491- 5 1.64 6 1.64
2 0.533 0.494 0.370- 6 1.64 8 1.65
3 0.305 0.351 0.699- 7 1.64 5 1.65
4 0.317 0.615 0.629- 18 0.97 7 1.66
5 0.324 0.238 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.351 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.258 0.504 0.737- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.563 0.656 0.362- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.340 0.106 0.649- 5 1.49
10 0.206 0.240 0.490- 5 1.49
11 0.642 0.270 0.321- 6 1.48
12 0.683 0.376 0.538- 6 1.49
13 0.109 0.511 0.736- 7 1.49
14 0.317 0.537 0.868- 7 1.48
15 0.435 0.724 0.327- 8 1.48
16 0.664 0.683 0.256- 8 1.49
17 0.614 0.708 0.492- 8 1.49
18 0.260 0.641 0.555- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457124210 0.265851860 0.490809520
0.532881030 0.494318930 0.369512640
0.305339520 0.351372320 0.699445010
0.316840250 0.615432390 0.628809310
0.324133110 0.237861630 0.581805650
0.583063760 0.350849160 0.430055800
0.257821340 0.504181290 0.736542090
0.562718040 0.656356900 0.362405270
0.340203820 0.106286900 0.649097420
0.206459160 0.239886280 0.490341220
0.641631960 0.269822010 0.320570120
0.682978920 0.375805980 0.537632670
0.109044950 0.510827500 0.735737720
0.317357170 0.536617810 0.868121920
0.435466170 0.724033190 0.327006230
0.663704300 0.683482400 0.255879220
0.613745780 0.708197580 0.492166060
0.259572720 0.641333920 0.555119830
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)
0.45712421 0.26585186 0.49080952
0.53288103 0.49431893 0.36951264
0.30533952 0.35137232 0.69944501
0.31684025 0.61543239 0.62880931
0.32413311 0.23786163 0.58180565
0.58306376 0.35084916 0.43005580
0.25782134 0.50418129 0.73654209
0.56271804 0.65635690 0.36240527
0.34020382 0.10628690 0.64909742
0.20645916 0.23988628 0.49034122
0.64163196 0.26982201 0.32057012
0.68297892 0.37580598 0.53763267
0.10904495 0.51082750 0.73573772
0.31735717 0.53661781 0.86812192
0.43546617 0.72403319 0.32700623
0.66370430 0.68348240 0.25587922
0.61374578 0.70819758 0.49216606
0.25957272 0.64133392 0.55511983
position of ions in cartesian coordinates (Angst):
4.57124210 2.65851860 4.90809520
5.32881030 4.94318930 3.69512640
3.05339520 3.51372320 6.99445010
3.16840250 6.15432390 6.28809310
3.24133110 2.37861630 5.81805650
5.83063760 3.50849160 4.30055800
2.57821340 5.04181290 7.36542090
5.62718040 6.56356900 3.62405270
3.40203820 1.06286900 6.49097420
2.06459160 2.39886280 4.90341220
6.41631960 2.69822010 3.20570120
6.82978920 3.75805980 5.37632670
1.09044950 5.10827500 7.35737720
3.17357170 5.36617810 8.68121920
4.35466170 7.24033190 3.27006230
6.63704300 6.83482400 2.55879220
6.13745780 7.08197580 4.92166060
2.59572720 6.41333920 5.55119830
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1340
Maximum index for augmentation-charges 4057 (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) : 0.3639886E+03 (-0.1432793E+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 = 858.77270871
-Hartree energ DENC = -2652.74489578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82557592
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00664457
eigenvalues EBANDS = -274.59622189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.98862952 eV
energy without entropy = 363.98198495 energy(sigma->0) = 363.98641466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3641374E+03 (-0.3543742E+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 = 858.77270871
-Hartree energ DENC = -2652.74489578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82557592
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00168080
eigenvalues EBANDS = -638.72865559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.14876795 eV
energy without entropy = -0.15044875 energy(sigma->0) = -0.14932821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9592758E+02 (-0.9561818E+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 = 858.77270871
-Hartree energ DENC = -2652.74489578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82557592
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02271456
eigenvalues EBANDS = -734.67727004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07634864 eV
energy without entropy = -96.09906320 energy(sigma->0) = -96.08392016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4248722E+01 (-0.4237672E+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 = 858.77270871
-Hartree energ DENC = -2652.74489578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82557592
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02658836
eigenvalues EBANDS = -738.92986620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32507100 eV
energy without entropy = -100.35165936 energy(sigma->0) = -100.33393379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8350853E-01 (-0.8347409E-01)
number of electron 49.9999952 magnetization
augmentation part 2.6736031 magnetization
Broyden mixing:
rms(total) = 0.22278E+01 rms(broyden)= 0.22268E+01
rms(prec ) = 0.27400E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2652.74489578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82557592
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02629695
eigenvalues EBANDS = -739.01308332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40857953 eV
energy without entropy = -100.43487648 energy(sigma->0) = -100.41734518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8667623E+01 (-0.3108874E+01)
number of electron 49.9999959 magnetization
augmentation part 2.1116650 magnetization
Broyden mixing:
rms(total) = 0.11733E+01 rms(broyden)= 0.11730E+01
rms(prec ) = 0.13086E+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 = 858.77270871
-Hartree energ DENC = -2756.37888706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60172418
PAW double counting = 3111.75652403 -3050.17768820
entropy T*S EENTRO = 0.02710240
eigenvalues EBANDS = -631.97759218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74095691 eV
energy without entropy = -91.76805931 energy(sigma->0) = -91.74999104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8512333E+00 (-0.1805900E+00)
number of electron 49.9999960 magnetization
augmentation part 2.0248059 magnetization
Broyden mixing:
rms(total) = 0.48465E+00 rms(broyden)= 0.48458E+00
rms(prec ) = 0.59325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.1338 1.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2783.13206112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71901856
PAW double counting = 4749.52111701 -4688.05705478
entropy T*S EENTRO = 0.02517419
eigenvalues EBANDS = -606.37377738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88972361 eV
energy without entropy = -90.91489780 energy(sigma->0) = -90.89811501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3965507E+00 (-0.5649491E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0469718 magnetization
Broyden mixing:
rms(total) = 0.16876E+00 rms(broyden)= 0.16874E+00
rms(prec ) = 0.23254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.1900 1.1035 1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2798.58124661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97834012
PAW double counting = 5471.13070040 -5409.67239348
entropy T*S EENTRO = 0.02407958
eigenvalues EBANDS = -591.78051278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49317287 eV
energy without entropy = -90.51725245 energy(sigma->0) = -90.50119939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9361084E-01 (-0.1325141E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0508250 magnetization
Broyden mixing:
rms(total) = 0.43754E-01 rms(broyden)= 0.43733E-01
rms(prec ) = 0.89813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
2.3915 1.1110 1.1110 1.4763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2814.77401999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00977047
PAW double counting = 5773.42326969 -5712.01951222
entropy T*S EENTRO = 0.02324221
eigenvalues EBANDS = -576.47017210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39956203 eV
energy without entropy = -90.42280425 energy(sigma->0) = -90.40730944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7472453E-02 (-0.5050711E-02)
number of electron 49.9999960 magnetization
augmentation part 2.0402427 magnetization
Broyden mixing:
rms(total) = 0.34189E-01 rms(broyden)= 0.34174E-01
rms(prec ) = 0.59020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
2.1944 2.1944 0.9252 1.1301 1.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2823.60910921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38516707
PAW double counting = 5813.80668172 -5752.41816937
entropy T*S EENTRO = 0.02240333
eigenvalues EBANDS = -567.98692302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39208958 eV
energy without entropy = -90.41449291 energy(sigma->0) = -90.39955735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4415829E-02 (-0.9242224E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0443041 magnetization
Broyden mixing:
rms(total) = 0.12105E-01 rms(broyden)= 0.12099E-01
rms(prec ) = 0.33740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
2.6442 2.1217 1.0567 1.0567 1.1599 1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2824.48682705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31510198
PAW double counting = 5754.56737217 -5693.14212669
entropy T*S EENTRO = 0.02262801
eigenvalues EBANDS = -567.08051373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39650541 eV
energy without entropy = -90.41913342 energy(sigma->0) = -90.40404808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3029783E-02 (-0.5386579E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0456829 magnetization
Broyden mixing:
rms(total) = 0.12364E-01 rms(broyden)= 0.12361E-01
rms(prec ) = 0.23958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
2.7456 2.7456 0.9701 1.1898 1.1898 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2827.43221850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41110956
PAW double counting = 5760.03900958 -5698.60591075
entropy T*S EENTRO = 0.02230140
eigenvalues EBANDS = -564.24168639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39953519 eV
energy without entropy = -90.42183660 energy(sigma->0) = -90.40696899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 901
total energy-change (2. order) :-0.4054073E-02 (-0.1894370E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0449481 magnetization
Broyden mixing:
rms(total) = 0.87170E-02 rms(broyden)= 0.87149E-02
rms(prec ) = 0.15054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
3.4239 2.3926 2.1374 0.9336 1.0933 1.0933 1.0603 1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2828.68972346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40403242
PAW double counting = 5741.37213584 -5679.93135582
entropy T*S EENTRO = 0.02175413
eigenvalues EBANDS = -562.98829228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40358926 eV
energy without entropy = -90.42534340 energy(sigma->0) = -90.41084064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3080513E-02 (-0.1105725E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0436341 magnetization
Broyden mixing:
rms(total) = 0.60428E-02 rms(broyden)= 0.60411E-02
rms(prec ) = 0.94307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7199
4.3152 2.4905 2.3753 1.1688 1.1688 1.0574 0.9125 0.9954 0.9954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2829.97413919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44612506
PAW double counting = 5756.65694280 -5695.21668387
entropy T*S EENTRO = 0.02152909
eigenvalues EBANDS = -561.74830356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40666978 eV
energy without entropy = -90.42819887 energy(sigma->0) = -90.41384614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2204288E-02 (-0.3651107E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0434972 magnetization
Broyden mixing:
rms(total) = 0.27871E-02 rms(broyden)= 0.27861E-02
rms(prec ) = 0.50616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8700
5.6513 2.6956 2.2700 1.7275 1.0620 1.0620 1.1451 1.1451 0.9302 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2830.33848904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44794323
PAW double counting = 5753.21516357 -5691.77571327
entropy T*S EENTRO = 0.02153375
eigenvalues EBANDS = -561.38717220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40887406 eV
energy without entropy = -90.43040781 energy(sigma->0) = -90.41605198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1678679E-02 (-0.3605953E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0445069 magnetization
Broyden mixing:
rms(total) = 0.26254E-02 rms(broyden)= 0.26238E-02
rms(prec ) = 0.38129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8779
5.8637 2.8950 2.5106 1.0849 1.0849 1.4980 1.4980 1.1629 1.1629 0.9372
0.9593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2830.30723953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43585711
PAW double counting = 5750.22637682 -5688.78530314
entropy T*S EENTRO = 0.02157358
eigenvalues EBANDS = -561.40967749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41055274 eV
energy without entropy = -90.43212633 energy(sigma->0) = -90.41774394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.7344795E-03 (-0.1390622E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0439362 magnetization
Broyden mixing:
rms(total) = 0.11739E-02 rms(broyden)= 0.11727E-02
rms(prec ) = 0.17377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
6.2349 2.9946 2.3728 1.8328 1.8328 1.0832 1.0832 1.1575 1.1575 1.0808
0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2830.39716155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43866574
PAW double counting = 5753.25852634 -5691.81892508
entropy T*S EENTRO = 0.02146483
eigenvalues EBANDS = -561.32171741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41128722 eV
energy without entropy = -90.43275206 energy(sigma->0) = -90.41844217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3513352E-03 (-0.6923826E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0440274 magnetization
Broyden mixing:
rms(total) = 0.10313E-02 rms(broyden)= 0.10308E-02
rms(prec ) = 0.13512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9567
7.0506 3.7892 2.6108 2.0917 1.0927 1.0927 1.4325 0.9434 0.9434 1.0945
1.0945 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2830.32672964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43394329
PAW double counting = 5752.57152871 -5691.13137316
entropy T*S EENTRO = 0.02141131
eigenvalues EBANDS = -561.38827897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41163856 eV
energy without entropy = -90.43304987 energy(sigma->0) = -90.41877566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6694298E-04 (-0.6393148E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0440661 magnetization
Broyden mixing:
rms(total) = 0.56853E-03 rms(broyden)= 0.56849E-03
rms(prec ) = 0.78125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9863
7.2812 4.0732 2.5751 2.2365 1.4278 1.4278 1.5148 1.0955 1.0955 1.1243
1.1243 1.0082 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2830.32793221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43395738
PAW double counting = 5752.81117548 -5691.37114660
entropy T*S EENTRO = 0.02143583
eigenvalues EBANDS = -561.38705528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41170550 eV
energy without entropy = -90.43314133 energy(sigma->0) = -90.41885078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.8429549E-04 (-0.2784429E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0441770 magnetization
Broyden mixing:
rms(total) = 0.62713E-03 rms(broyden)= 0.62639E-03
rms(prec ) = 0.81039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
7.5682 4.2462 2.5531 2.5531 1.5985 1.1341 1.1341 1.2361 1.1855 1.1855
1.0586 1.0586 0.9456 0.8744 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2830.30853431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43297478
PAW double counting = 5752.42576228 -5690.98560769
entropy T*S EENTRO = 0.02147575
eigenvalues EBANDS = -561.40572052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41178980 eV
energy without entropy = -90.43326555 energy(sigma->0) = -90.41894838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2093108E-04 (-0.2780436E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0441584 magnetization
Broyden mixing:
rms(total) = 0.43580E-03 rms(broyden)= 0.43578E-03
rms(prec ) = 0.55973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9692
7.7683 4.5253 2.7674 2.4357 1.7696 1.7696 1.0892 1.0892 1.0678 1.0678
1.1582 1.1582 0.9367 0.9367 0.9836 0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2830.30925663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43320638
PAW double counting = 5752.57520010 -5691.13514693
entropy T*S EENTRO = 0.02145059
eigenvalues EBANDS = -561.40512414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41181073 eV
energy without entropy = -90.43326132 energy(sigma->0) = -90.41896093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1388566E-04 (-0.4826832E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0441203 magnetization
Broyden mixing:
rms(total) = 0.92622E-04 rms(broyden)= 0.91787E-04
rms(prec ) = 0.13655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9589
7.7566 4.9171 2.9380 2.5365 1.9685 1.0723 1.0723 1.0751 1.0751 1.4523
1.2285 1.2285 1.0838 1.0838 0.9111 0.9111 0.9911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2830.31111680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43340656
PAW double counting = 5752.71873128 -5691.27872275
entropy T*S EENTRO = 0.02142576
eigenvalues EBANDS = -561.40340857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41182461 eV
energy without entropy = -90.43325038 energy(sigma->0) = -90.41896653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4755349E-05 (-0.1152888E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0441203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.77270871
-Hartree energ DENC = -2830.31069123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43339221
PAW double counting = 5752.73833137 -5691.29830549
entropy T*S EENTRO = 0.02142478
eigenvalues EBANDS = -561.40384091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41182937 eV
energy without entropy = -90.43325415 energy(sigma->0) = -90.41897096
--------------------------------------------------------------------------------------------------------
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 -79.6873 2 -79.6231 3 -79.5898 4 -79.6543 5 -93.0901
6 -93.0590 7 -92.9541 8 -92.6745 9 -39.6283 10 -39.6138
11 -39.5995 12 -39.6073 13 -39.5990 14 -39.6139 15 -39.7149
16 -39.5971 17 -39.6293 18 -44.0317
E-fermi : -5.7682 XC(G=0): -2.6675 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2079 2.00000
2 -23.9905 2.00000
3 -23.6295 2.00000
4 -23.3144 2.00000
5 -14.0966 2.00000
6 -13.3320 2.00000
7 -12.5446 2.00000
8 -11.5531 2.00000
9 -10.4685 2.00000
10 -9.8555 2.00000
11 -9.4434 2.00000
12 -9.1601 2.00000
13 -8.9933 2.00000
14 -8.7538 2.00000
15 -8.2677 2.00000
16 -8.0732 2.00000
17 -7.8604 2.00000
18 -7.6019 2.00000
19 -7.2294 2.00000
20 -6.8027 2.00000
21 -6.6821 2.00000
22 -6.4265 2.00003
23 -6.3806 2.00013
24 -6.1011 2.04025
25 -5.9190 1.95467
26 -0.1042 0.00000
27 0.1870 0.00000
28 0.6092 0.00000
29 0.6599 0.00000
30 0.6992 0.00000
31 1.1190 0.00000
32 1.4839 0.00000
33 1.5514 0.00000
34 1.6591 0.00000
35 1.6717 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2083 2.00000
2 -23.9912 2.00000
3 -23.6299 2.00000
4 -23.3149 2.00000
5 -14.0969 2.00000
6 -13.3324 2.00000
7 -12.5451 2.00000
8 -11.5538 2.00000
9 -10.4674 2.00000
10 -9.8566 2.00000
11 -9.4453 2.00000
12 -9.1596 2.00000
13 -8.9929 2.00000
14 -8.7547 2.00000
15 -8.2684 2.00000
16 -8.0735 2.00000
17 -7.8612 2.00000
18 -7.6019 2.00000
19 -7.2309 2.00000
20 -6.8044 2.00000
21 -6.6826 2.00000
22 -6.4284 2.00003
23 -6.3821 2.00013
24 -6.0958 2.04267
25 -5.9254 1.97267
26 0.0226 0.00000
27 0.2723 0.00000
28 0.5234 0.00000
29 0.6218 0.00000
30 0.7405 0.00000
31 0.9652 0.00000
32 1.2429 0.00000
33 1.4779 0.00000
34 1.6894 0.00000
35 1.7714 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2084 2.00000
2 -23.9912 2.00000
3 -23.6299 2.00000
4 -23.3148 2.00000
5 -14.0966 2.00000
6 -13.3323 2.00000
7 -12.5458 2.00000
8 -11.5536 2.00000
9 -10.4661 2.00000
10 -9.8571 2.00000
11 -9.4465 2.00000
12 -9.1607 2.00000
13 -8.9922 2.00000
14 -8.7513 2.00000
15 -8.2685 2.00000
16 -8.0778 2.00000
17 -7.8625 2.00000
18 -7.6045 2.00000
19 -7.2292 2.00000
20 -6.8046 2.00000
21 -6.6819 2.00000
22 -6.4273 2.00003
23 -6.3772 2.00015
24 -6.1033 2.03928
25 -5.9162 1.94607
26 -0.0759 0.00000
27 0.2641 0.00000
28 0.5294 0.00000
29 0.6494 0.00000
30 0.9139 0.00000
31 1.0391 0.00000
32 1.1172 0.00000
33 1.5721 0.00000
34 1.6281 0.00000
35 1.6766 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2084 2.00000
2 -23.9912 2.00000
3 -23.6299 2.00000
4 -23.3147 2.00000
5 -14.0969 2.00000
6 -13.3321 2.00000
7 -12.5453 2.00000
8 -11.5536 2.00000
9 -10.4685 2.00000
10 -9.8559 2.00000
11 -9.4442 2.00000
12 -9.1616 2.00000
13 -8.9921 2.00000
14 -8.7554 2.00000
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16 -8.0745 2.00000
17 -7.8606 2.00000
18 -7.6037 2.00000
19 -7.2317 2.00000
20 -6.8018 2.00000
21 -6.6821 2.00000
22 -6.4273 2.00003
23 -6.3816 2.00013
24 -6.1024 2.03968
25 -5.9197 1.95653
26 -0.0773 0.00000
27 0.2169 0.00000
28 0.5397 0.00000
29 0.6706 0.00000
30 0.8117 0.00000
31 1.0892 0.00000
32 1.2936 0.00000
33 1.4980 0.00000
34 1.5322 0.00000
35 1.7529 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2084 2.00000
2 -23.9911 2.00000
3 -23.6299 2.00000
4 -23.3148 2.00000
5 -14.0966 2.00000
6 -13.3322 2.00000
7 -12.5459 2.00000
8 -11.5539 2.00000
9 -10.4648 2.00000
10 -9.8577 2.00000
11 -9.4479 2.00000
12 -9.1597 2.00000
13 -8.9913 2.00000
14 -8.7519 2.00000
15 -8.2687 2.00000
16 -8.0776 2.00000
17 -7.8628 2.00000
18 -7.6037 2.00000
19 -7.2300 2.00000
20 -6.8054 2.00000
21 -6.6815 2.00000
22 -6.4279 2.00003
23 -6.3784 2.00014
24 -6.0971 2.04205
25 -5.9218 1.96274
26 0.0423 0.00000
27 0.3140 0.00000
28 0.5199 0.00000
29 0.6813 0.00000
30 0.8149 0.00000
31 1.0154 0.00000
32 1.1868 0.00000
33 1.3335 0.00000
34 1.4335 0.00000
35 1.7007 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2084 2.00000
2 -23.9910 2.00000
3 -23.6300 2.00000
4 -23.3148 2.00000
5 -14.0966 2.00000
6 -13.3320 2.00000
7 -12.5461 2.00000
8 -11.5535 2.00000
9 -10.4658 2.00000
10 -9.8570 2.00000
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12 -9.1618 2.00000
13 -8.9902 2.00000
14 -8.7525 2.00000
15 -8.2666 2.00000
16 -8.0786 2.00000
17 -7.8620 2.00000
18 -7.6055 2.00000
19 -7.2308 2.00000
20 -6.8030 2.00000
21 -6.6812 2.00000
22 -6.4275 2.00003
23 -6.3776 2.00014
24 -6.1038 2.03905
25 -5.9160 1.94523
26 -0.0752 0.00000
27 0.2671 0.00000
28 0.6309 0.00000
29 0.6703 0.00000
30 0.8452 0.00000
31 1.0378 0.00000
32 1.2776 0.00000
33 1.3800 0.00000
34 1.5455 0.00000
35 1.6525 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2084 2.00000
2 -23.9911 2.00000
3 -23.6299 2.00000
4 -23.3148 2.00000
5 -14.0970 2.00000
6 -13.3321 2.00000
7 -12.5453 2.00000
8 -11.5536 2.00000
9 -10.4672 2.00000
10 -9.8564 2.00000
11 -9.4454 2.00000
12 -9.1605 2.00000
13 -8.9913 2.00000
14 -8.7559 2.00000
15 -8.2666 2.00000
16 -8.0743 2.00000
17 -7.8607 2.00000
18 -7.6028 2.00000
19 -7.2325 2.00000
20 -6.8027 2.00000
21 -6.6818 2.00000
22 -6.4285 2.00003
23 -6.3827 2.00012
24 -6.0961 2.04250
25 -5.9254 1.97257
26 0.0180 0.00000
27 0.2745 0.00000
28 0.5972 0.00000
29 0.6519 0.00000
30 0.8024 0.00000
31 1.0520 0.00000
32 1.2295 0.00000
33 1.3643 0.00000
34 1.4875 0.00000
35 1.7171 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2080 2.00000
2 -23.9908 2.00000
3 -23.6295 2.00000
4 -23.3144 2.00000
5 -14.0965 2.00000
6 -13.3318 2.00000
7 -12.5459 2.00000
8 -11.5533 2.00000
9 -10.4642 2.00000
10 -9.8574 2.00000
11 -9.4478 2.00000
12 -9.1604 2.00000
13 -8.9892 2.00000
14 -8.7525 2.00000
15 -8.2663 2.00000
16 -8.0778 2.00000
17 -7.8619 2.00000
18 -7.6042 2.00000
19 -7.2310 2.00000
20 -6.8034 2.00000
21 -6.6803 2.00000
22 -6.4277 2.00003
23 -6.3784 2.00014
24 -6.0970 2.04211
25 -5.9211 1.96059
26 0.0325 0.00000
27 0.3024 0.00000
28 0.5528 0.00000
29 0.7295 0.00000
30 0.9079 0.00000
31 1.0937 0.00000
32 1.2041 0.00000
33 1.3399 0.00000
34 1.3914 0.00000
35 1.6830 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
13.682 -16.765 -0.028 -0.015 0.003 0.036 0.019 -0.004
-16.765 20.571 0.036 0.019 -0.004 -0.045 -0.024 0.006
-0.028 0.036 -10.246 0.027 -0.050 12.656 -0.036 0.066
-0.015 0.019 0.027 -10.259 0.068 -0.036 12.672 -0.091
0.003 -0.004 -0.050 0.068 -10.333 0.066 -0.091 12.772
0.036 -0.045 12.656 -0.036 0.066 -15.552 0.048 -0.089
0.019 -0.024 -0.036 12.672 -0.091 0.048 -15.574 0.122
-0.004 0.006 0.066 -0.091 12.772 -0.089 0.122 -15.707
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.097 0.052 -0.013 0.039 0.021 -0.005
0.583 0.140 0.091 0.049 -0.011 0.017 0.009 -0.002
0.097 0.091 2.281 -0.053 0.100 0.283 -0.036 0.068
0.052 0.049 -0.053 2.310 -0.139 -0.036 0.300 -0.093
-0.013 -0.011 0.100 -0.139 2.456 0.067 -0.094 0.401
0.039 0.017 0.283 -0.036 0.067 0.040 -0.010 0.019
0.021 0.009 -0.036 0.300 -0.094 -0.010 0.045 -0.026
-0.005 -0.002 0.068 -0.093 0.401 0.019 -0.026 0.074
------------------------ 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 -89.97903 888.32839 60.42124 49.54574 -139.80447 -598.40934
Hartree 674.02364 1346.62883 809.66320 23.21419 -68.93433 -448.98316
E(xc) -204.33026 -203.68315 -204.29777 0.07115 -0.22132 -0.21238
Local -1168.81260 -2795.70409 -1450.40659 -71.73425 197.46489 1044.25688
n-local 15.87473 16.51218 17.06714 -0.35905 -0.27132 0.64560
augment 7.67876 6.92816 7.18623 0.06345 0.58615 -0.22304
Kinetic 755.29988 730.77709 749.94208 -0.94739 11.05708 2.99986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7118411 -2.6795238 -2.8914193 -0.1461721 -0.1233166 0.0744206
in kB -4.3448503 -4.2930723 -4.6325664 -0.2341936 -0.1975750 0.1192350
external PRESSURE = -4.4234963 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
-----------------------------------------------------------------------------------------------
-.366E+02 0.153E+03 0.546E+02 0.380E+02 -.165E+03 -.608E+02 -.136E+01 0.116E+02 0.616E+01 -.670E-06 -.318E-03 -.129E-03
-.149E+02 -.419E+02 0.128E+03 -.902E+00 0.386E+02 -.139E+03 0.158E+02 0.330E+01 0.107E+02 -.162E-03 0.138E-03 -.107E-03
0.468E+02 0.835E+02 -.155E+03 -.408E+02 -.912E+02 0.171E+03 -.595E+01 0.755E+01 -.160E+02 -.483E-03 0.338E-03 0.185E-03
-.102E+02 -.171E+03 -.167E+02 0.453E+02 0.182E+03 0.270E+02 -.351E+02 -.112E+02 -.103E+02 -.178E-03 0.602E-03 0.298E-03
0.958E+02 0.145E+03 0.433E+01 -.983E+02 -.148E+03 -.488E+01 0.240E+01 0.268E+01 0.647E+00 0.869E-04 -.190E-03 -.222E-03
-.155E+03 0.657E+02 0.311E+02 0.159E+03 -.664E+02 -.313E+02 -.411E+01 0.638E+00 0.188E+00 -.140E-03 -.164E-03 0.650E-04
0.963E+02 -.506E+02 -.136E+03 -.984E+02 0.523E+02 0.137E+03 0.211E+01 -.167E+01 -.193E+01 -.346E-03 0.516E-03 0.243E-03
-.497E+02 -.141E+03 0.451E+02 0.505E+02 0.145E+03 -.452E+02 -.798E+00 -.341E+01 0.273E-01 -.132E-03 0.166E-03 -.742E-05
0.346E+01 0.456E+02 -.206E+02 -.311E+01 -.484E+02 0.220E+02 -.351E+00 0.283E+01 -.146E+01 -.422E-04 -.123E-03 0.185E-04
0.438E+02 0.158E+02 0.275E+02 -.463E+02 -.157E+02 -.294E+02 0.247E+01 -.328E-01 0.194E+01 -.695E-04 -.329E-05 -.183E-04
-.296E+02 0.289E+02 0.352E+02 0.309E+02 -.306E+02 -.376E+02 -.127E+01 0.176E+01 0.237E+01 0.257E-04 -.541E-04 -.145E-04
-.445E+02 0.137E+01 -.271E+02 0.467E+02 -.847E+00 0.294E+02 -.211E+01 -.518E+00 -.227E+01 0.705E-04 0.448E-05 0.521E-04
0.495E+02 -.706E+01 -.131E+02 -.527E+02 0.717E+01 0.131E+02 0.313E+01 -.140E+00 0.263E-02 -.470E-04 0.571E-04 0.369E-04
-.718E+01 -.143E+02 -.472E+02 0.850E+01 0.150E+02 0.501E+02 -.131E+01 -.710E+00 -.288E+01 -.471E-04 0.756E-04 0.485E-04
0.243E+02 -.301E+02 0.201E+02 -.270E+02 0.316E+02 -.208E+02 0.268E+01 -.144E+01 0.765E+00 -.600E-04 0.522E-04 0.526E-05
-.291E+02 -.186E+02 0.300E+02 0.312E+02 0.192E+02 -.322E+02 -.209E+01 -.567E+00 0.221E+01 0.106E-04 0.380E-04 -.550E-04
-.239E+02 -.278E+02 -.240E+02 0.250E+02 0.289E+02 0.269E+02 -.105E+01 -.110E+01 -.275E+01 -.307E-04 0.512E-04 0.376E-04
0.624E+02 -.437E+02 0.694E+02 -.672E+02 0.461E+02 -.759E+02 0.476E+01 -.241E+01 0.643E+01 -.652E-04 0.654E-04 0.154E-04
-----------------------------------------------------------------------------------------------
0.221E+02 -.719E+01 0.614E+01 0.995E-13 -.128E-12 -.568E-13 -.221E+02 0.717E+01 -.613E+01 -.161E-02 0.125E-02 0.451E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57124 2.65852 4.90810 0.078037 0.023393 -0.026039
5.32881 4.94319 3.69513 -0.017976 -0.014412 -0.030020
3.05340 3.51372 6.99445 0.039422 -0.160487 -0.119981
3.16840 6.15432 6.28809 0.077012 0.023329 0.048879
3.24133 2.37862 5.81806 -0.053222 0.088428 0.102153
5.83064 3.50849 4.30056 0.015169 -0.081428 0.069959
2.57821 5.04181 7.36542 -0.016086 0.043108 -0.047122
5.62718 6.56357 3.62405 0.045380 0.000912 -0.049582
3.40204 1.06287 6.49097 -0.000362 0.024866 -0.016211
2.06459 2.39886 4.90341 -0.029669 -0.006730 0.017119
6.41632 2.69822 3.20570 0.003870 -0.030365 -0.068045
6.82979 3.75806 5.37633 0.015020 0.003068 0.066309
1.09045 5.10827 7.35738 -0.055729 -0.028682 0.037228
3.17357 5.36618 8.68122 0.008148 0.020986 0.032808
4.35466 7.24033 3.27006 -0.110814 0.071283 -0.010606
6.63704 6.83482 2.55879 0.006311 0.008447 -0.015633
6.13746 7.08198 4.92166 0.028414 -0.000725 0.067792
2.59573 6.41334 5.55120 -0.032925 0.015010 -0.059008
-----------------------------------------------------------------------------------
total drift: 0.002456 -0.019874 0.009461
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4118293695 eV
energy without entropy= -90.4332541511 energy(sigma->0) = -90.41897096
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.222
2 1.235 2.975 0.005 4.214
3 1.236 2.974 0.005 4.215
4 1.245 2.946 0.011 4.201
5 0.670 0.956 0.309 1.934
6 0.669 0.962 0.314 1.945
7 0.675 0.964 0.300 1.939
8 0.688 0.981 0.204 1.873
9 0.152 0.001 0.000 0.153
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 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.051
User time (sec): 159.191
System time (sec): 0.860
Elapsed time (sec): 160.310
Maximum memory used (kb): 888056.
Average memory used (kb): N/A
Minor page faults: 178470
Major page faults: 0
Voluntary context switches: 3614