./iterations/neb0_image06_iter20_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:23:44
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 0.469 0.226 0.482- 6 1.64 5 1.66
2 0.553 0.466 0.388- 8 1.66 6 1.68
3 0.332 0.365 0.669- 5 1.64 7 1.65
4 0.344 0.618 0.564- 7 1.67 8 2.10
5 0.331 0.232 0.574- 9 1.50 10 1.51 3 1.64 1 1.66
6 0.602 0.314 0.439- 11 1.50 12 1.50 1 1.64 2 1.68
7 0.286 0.523 0.688- 14 1.54 13 1.56 3 1.65 4 1.67
8 0.504 0.621 0.428- 17 1.48 16 1.53 2 1.66 4 2.10
9 0.331 0.111 0.663- 5 1.50
10 0.215 0.233 0.479- 5 1.51
11 0.667 0.238 0.327- 6 1.50
12 0.695 0.328 0.555- 6 1.50
13 0.132 0.513 0.706- 7 1.56
14 0.342 0.554 0.828- 7 1.54
15 0.346 0.792 0.424- 18 0.72
16 0.538 0.687 0.294- 8 1.53
17 0.591 0.680 0.532- 8 1.48
18 0.333 0.770 0.491- 15 0.72
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)
0.469465200 0.226421970 0.482425120
0.552818290 0.466426980 0.388175550
0.331669280 0.365147190 0.669459550
0.344192550 0.618367130 0.563964980
0.331310880 0.231914310 0.574104550
0.601694210 0.313616370 0.438859950
0.286154740 0.522845820 0.687507050
0.503964420 0.620506380 0.427990280
0.330721580 0.111329710 0.662810810
0.214818990 0.233292580 0.478606440
0.667087130 0.238073950 0.326710200
0.695486980 0.327969940 0.555362640
0.131599780 0.513460810 0.705510540
0.341761310 0.554058210 0.828219570
0.345980440 0.792388450 0.424138680
0.537809750 0.686766260 0.293893720
0.590952810 0.679604190 0.532222090
0.332597810 0.770327720 0.491096270
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)
0.46946520 0.22642197 0.48242512
0.55281829 0.46642698 0.38817555
0.33166928 0.36514719 0.66945955
0.34419255 0.61836713 0.56396498
0.33131088 0.23191431 0.57410455
0.60169421 0.31361637 0.43885995
0.28615474 0.52284582 0.68750705
0.50396442 0.62050638 0.42799028
0.33072158 0.11132971 0.66281081
0.21481899 0.23329258 0.47860644
0.66708713 0.23807395 0.32671020
0.69548698 0.32796994 0.55536264
0.13159978 0.51346081 0.70551054
0.34176131 0.55405821 0.82821957
0.34598044 0.79238845 0.42413868
0.53780975 0.68676626 0.29389372
0.59095281 0.67960419 0.53222209
0.33259781 0.77032772 0.49109627
position of ions in cartesian coordinates (Angst):
4.69465200 2.26421970 4.82425120
5.52818290 4.66426980 3.88175550
3.31669280 3.65147190 6.69459550
3.44192550 6.18367130 5.63964980
3.31310880 2.31914310 5.74104550
6.01694210 3.13616370 4.38859950
2.86154740 5.22845820 6.87507050
5.03964420 6.20506380 4.27990280
3.30721580 1.11329710 6.62810810
2.14818990 2.33292580 4.78606440
6.67087130 2.38073950 3.26710200
6.95486980 3.27969940 5.55362640
1.31599780 5.13460810 7.05510540
3.41761310 5.54058210 8.28219570
3.45980440 7.92388450 4.24138680
5.37809750 6.86766260 2.93893720
5.90952810 6.79604190 5.32222090
3.32597810 7.70327720 4.91096270
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
Maximum index for augmentation-charges 4062 (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) : 0.3625514E+03 (-0.1424076E+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 = 981.90356091
-Hartree energ DENC = -2788.93677685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.46853048
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00467181
eigenvalues EBANDS = -262.60404245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.55141827 eV
energy without entropy = 362.55609007 energy(sigma->0) = 362.55297554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3594148E+03 (-0.3465825E+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 = 981.90356091
-Hartree energ DENC = -2788.93677685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.46853048
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00650809
eigenvalues EBANDS = -622.02997350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.13666711 eV
energy without entropy = 3.13015902 energy(sigma->0) = 3.13449774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9715526E+02 (-0.9665403E+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 = 981.90356091
-Hartree energ DENC = -2788.93677685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.46853048
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01246021
eigenvalues EBANDS = -719.19118698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.01859425 eV
energy without entropy = -94.03105446 energy(sigma->0) = -94.02274766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4578094E+01 (-0.4562108E+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 = 981.90356091
-Hartree energ DENC = -2788.93677685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.46853048
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01191422
eigenvalues EBANDS = -723.76873513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.59668840 eV
energy without entropy = -98.60860261 energy(sigma->0) = -98.60065980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9631109E-01 (-0.9627666E-01)
number of electron 49.9999962 magnetization
augmentation part 2.6752038 magnetization
Broyden mixing:
rms(total) = 0.21789E+01 rms(broyden)= 0.21780E+01
rms(prec ) = 0.27123E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2788.93677685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.46853048
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01189044
eigenvalues EBANDS = -723.86502245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.69299949 eV
energy without entropy = -98.70488993 energy(sigma->0) = -98.69696297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8745699E+01 (-0.3215037E+01)
number of electron 49.9999971 magnetization
augmentation part 2.0564198 magnetization
Broyden mixing:
rms(total) = 0.11293E+01 rms(broyden)= 0.11288E+01
rms(prec ) = 0.12648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
1.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2890.41672025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.16389480
PAW double counting = 2974.90188579 -2913.16256737
entropy T*S EENTRO = 0.01257431
eigenvalues EBANDS = -618.98507984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94730045 eV
energy without entropy = -89.95987476 energy(sigma->0) = -89.95149189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8161914E+00 (-0.1655855E+00)
number of electron 49.9999971 magnetization
augmentation part 1.9894054 magnetization
Broyden mixing:
rms(total) = 0.48783E+00 rms(broyden)= 0.48777E+00
rms(prec ) = 0.59798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
1.0769 1.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2910.39299221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.86254534
PAW double counting = 4325.91741786 -4264.16915106
entropy T*S EENTRO = 0.01188619
eigenvalues EBANDS = -599.89952724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13110902 eV
energy without entropy = -89.14299521 energy(sigma->0) = -89.13507108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3945641E+00 (-0.7222695E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0110038 magnetization
Broyden mixing:
rms(total) = 0.16868E+00 rms(broyden)= 0.16866E+00
rms(prec ) = 0.23180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
2.0981 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2926.28417042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14865301
PAW double counting = 4996.38937762 -4934.61742130
entropy T*S EENTRO = 0.01164487
eigenvalues EBANDS = -584.92334085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.73654496 eV
energy without entropy = -88.74818982 energy(sigma->0) = -88.74042658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8673890E-01 (-0.1435438E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0038763 magnetization
Broyden mixing:
rms(total) = 0.53795E-01 rms(broyden)= 0.53769E-01
rms(prec ) = 0.95742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
2.2934 1.0151 1.0151 1.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2942.11746739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10421564
PAW double counting = 5210.56529137 -5148.84896612
entropy T*S EENTRO = 0.01164192
eigenvalues EBANDS = -569.90323358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64980605 eV
energy without entropy = -88.66144798 energy(sigma->0) = -88.65368670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1172130E-01 (-0.2344340E-02)
number of electron 49.9999971 magnetization
augmentation part 2.0006728 magnetization
Broyden mixing:
rms(total) = 0.28679E-01 rms(broyden)= 0.28671E-01
rms(prec ) = 0.60603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
2.1987 2.1987 1.0696 1.0696 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2948.42662235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36653715
PAW double counting = 5224.43936617 -5162.72618971
entropy T*S EENTRO = 0.01165141
eigenvalues EBANDS = -563.84153953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.63808475 eV
energy without entropy = -88.64973616 energy(sigma->0) = -88.64196856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.6610426E-03 (-0.1205774E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0039287 magnetization
Broyden mixing:
rms(total) = 0.16646E-01 rms(broyden)= 0.16638E-01
rms(prec ) = 0.38713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
2.4321 2.1328 1.0135 1.0135 1.0346 1.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2952.11815169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44067564
PAW double counting = 5187.30642118 -5125.57353501
entropy T*S EENTRO = 0.01165988
eigenvalues EBANDS = -560.24452790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.63874579 eV
energy without entropy = -88.65040567 energy(sigma->0) = -88.64263242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2370109E-02 (-0.3727770E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0011418 magnetization
Broyden mixing:
rms(total) = 0.10809E-01 rms(broyden)= 0.10804E-01
rms(prec ) = 0.26886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
2.5774 2.5774 0.9515 1.1571 1.1571 1.0383 1.0383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2954.40147810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50302642
PAW double counting = 5183.94912950 -5122.21217599
entropy T*S EENTRO = 0.01165838
eigenvalues EBANDS = -558.02998821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64111590 eV
energy without entropy = -88.65277429 energy(sigma->0) = -88.64500203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4091778E-02 (-0.2908376E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0044493 magnetization
Broyden mixing:
rms(total) = 0.10064E-01 rms(broyden)= 0.10060E-01
rms(prec ) = 0.17831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
3.3471 2.6263 1.9565 0.9141 1.0626 1.0626 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2956.14045474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50477223
PAW double counting = 5162.66765906 -5100.91320875
entropy T*S EENTRO = 0.01165380
eigenvalues EBANDS = -556.31434138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64520768 eV
energy without entropy = -88.65686148 energy(sigma->0) = -88.64909228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3017745E-02 (-0.1145686E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0023928 magnetization
Broyden mixing:
rms(total) = 0.44094E-02 rms(broyden)= 0.44074E-02
rms(prec ) = 0.89116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
4.3471 2.5529 2.0386 1.1308 0.9218 1.0615 1.0615 1.0546 1.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2957.82272469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54655774
PAW double counting = 5171.16139333 -5109.40853471
entropy T*S EENTRO = 0.01165907
eigenvalues EBANDS = -554.67528826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64822543 eV
energy without entropy = -88.65988449 energy(sigma->0) = -88.65211178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2930566E-02 (-0.8705111E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0013002 magnetization
Broyden mixing:
rms(total) = 0.44797E-02 rms(broyden)= 0.44765E-02
rms(prec ) = 0.68298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7308
5.1096 2.6257 2.1908 1.4066 0.9976 0.9624 1.0375 1.0375 0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2958.30263017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54681191
PAW double counting = 5172.46362555 -5110.71264662
entropy T*S EENTRO = 0.01166372
eigenvalues EBANDS = -554.19669248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.65115599 eV
energy without entropy = -88.66281971 energy(sigma->0) = -88.65504390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1415966E-02 (-0.2633159E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0022105 magnetization
Broyden mixing:
rms(total) = 0.34263E-02 rms(broyden)= 0.34252E-02
rms(prec ) = 0.49198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7585
5.6576 2.5517 2.5517 1.5253 1.0856 1.0856 0.9780 0.9780 1.0507 1.0507
0.8291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2958.37582336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54133193
PAW double counting = 5172.13979227 -5110.38751636
entropy T*S EENTRO = 0.01166240
eigenvalues EBANDS = -554.12073094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.65257196 eV
energy without entropy = -88.66423436 energy(sigma->0) = -88.65645943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.9260483E-03 (-0.3370105E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0023732 magnetization
Broyden mixing:
rms(total) = 0.24686E-02 rms(broyden)= 0.24663E-02
rms(prec ) = 0.34801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8143
6.3452 2.7255 2.5695 1.9051 1.2357 0.9390 1.0939 1.0939 0.9644 0.9644
0.9675 0.9675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2958.42191262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54098843
PAW double counting = 5173.26895095 -5111.51679910
entropy T*S EENTRO = 0.01166093
eigenvalues EBANDS = -554.07509869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.65349801 eV
energy without entropy = -88.66515893 energy(sigma->0) = -88.65738498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.5094905E-03 (-0.1377680E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0025614 magnetization
Broyden mixing:
rms(total) = 0.18835E-02 rms(broyden)= 0.18823E-02
rms(prec ) = 0.25203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8379
6.9098 3.2099 2.5508 2.0421 1.3949 1.0459 1.0459 0.9246 0.9246 0.9707
0.9707 0.9513 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2958.30954693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53330698
PAW double counting = 5171.54232366 -5109.78933633
entropy T*S EENTRO = 0.01166138
eigenvalues EBANDS = -554.18112837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.65400750 eV
energy without entropy = -88.66566888 energy(sigma->0) = -88.65789462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1841026E-03 (-0.4111678E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0024807 magnetization
Broyden mixing:
rms(total) = 0.90932E-03 rms(broyden)= 0.90874E-03
rms(prec ) = 0.12347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8267
7.0999 3.3687 2.3710 2.3710 1.4756 0.9235 1.0103 1.0103 1.0067 1.0067
1.0557 1.0557 0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2958.33776268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53414235
PAW double counting = 5172.05371376 -5110.30109128
entropy T*S EENTRO = 0.01166229
eigenvalues EBANDS = -554.15356815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.65419160 eV
energy without entropy = -88.66585389 energy(sigma->0) = -88.65807903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.1385276E-03 (-0.3319845E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0022591 magnetization
Broyden mixing:
rms(total) = 0.57804E-03 rms(broyden)= 0.57714E-03
rms(prec ) = 0.79165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
7.2583 3.9812 2.4552 2.4552 1.7033 0.9452 0.9452 1.0059 1.0059 1.0472
1.0472 1.0955 0.9911 0.9376 0.9376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2958.34537819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53463453
PAW double counting = 5172.39004386 -5110.63783430
entropy T*S EENTRO = 0.01166302
eigenvalues EBANDS = -554.14617115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.65433013 eV
energy without entropy = -88.66599315 energy(sigma->0) = -88.65821780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4908367E-04 (-0.3961614E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0022724 magnetization
Broyden mixing:
rms(total) = 0.33169E-03 rms(broyden)= 0.33162E-03
rms(prec ) = 0.45127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9100
7.6348 4.3816 2.5770 2.5770 1.8787 1.6046 0.9579 0.9579 1.0419 1.0419
1.0062 1.0062 1.0384 1.0384 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2958.34456094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53474490
PAW double counting = 5172.56448663 -5110.81218612
entropy T*S EENTRO = 0.01166276
eigenvalues EBANDS = -554.14723856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.65437921 eV
energy without entropy = -88.66604198 energy(sigma->0) = -88.65826680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3461612E-04 (-0.8721488E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0023287 magnetization
Broyden mixing:
rms(total) = 0.24661E-03 rms(broyden)= 0.24620E-03
rms(prec ) = 0.32144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
7.7811 4.6189 2.6286 2.6286 1.9255 1.6492 0.9849 0.9849 0.9945 0.9945
0.9995 0.9995 1.0405 1.0405 0.9158 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2958.33735445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53454301
PAW double counting = 5172.29488756 -5110.54256103
entropy T*S EENTRO = 0.01166260
eigenvalues EBANDS = -554.15430363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.65441383 eV
energy without entropy = -88.66607642 energy(sigma->0) = -88.65830136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5469386E-05 (-0.1256401E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0023287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.90356091
-Hartree energ DENC = -2958.34300870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53487364
PAW double counting = 5172.31787868 -5110.56562385
entropy T*S EENTRO = 0.01166273
eigenvalues EBANDS = -554.14891391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.65441930 eV
energy without entropy = -88.66608203 energy(sigma->0) = -88.65830687
--------------------------------------------------------------------------------------------------------
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 -79.6192 2 -80.0604 3 -79.4085 4 -78.8825 5 -93.0397
6 -93.3817 7 -92.8375 8 -94.3238 9 -39.5287 10 -39.5155
11 -39.8422 12 -39.7527 13 -39.1376 14 -39.0281 15 -40.6640
16 -40.5527 17 -40.0869 18 -41.0851
E-fermi : -5.2737 XC(G=0): -2.6240 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1405 2.00000
2 -23.7044 2.00000
3 -23.3030 2.00000
4 -22.1902 2.00000
5 -14.1213 2.00000
6 -13.1002 2.00000
7 -12.5583 2.00000
8 -11.0366 2.00000
9 -10.3403 2.00000
10 -9.7966 2.00000
11 -9.2700 2.00000
12 -9.1557 2.00000
13 -9.1416 2.00000
14 -8.7414 2.00000
15 -8.3953 2.00000
16 -8.0069 2.00000
17 -7.9356 2.00000
18 -7.4284 2.00000
19 -7.3598 2.00000
20 -6.8823 2.00000
21 -6.7963 2.00000
22 -6.2512 2.00000
23 -6.0874 2.00000
24 -5.8783 2.00016
25 -5.4392 1.99343
26 -1.7883 -0.00000
27 -0.0517 -0.00000
28 0.3800 0.00000
29 0.5617 0.00000
30 0.6579 0.00000
31 1.1165 0.00000
32 1.2926 0.00000
33 1.3830 0.00000
34 1.5675 0.00000
35 1.6315 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1409 2.00000
2 -23.7049 2.00000
3 -23.3035 2.00000
4 -22.1906 2.00000
5 -14.1216 2.00000
6 -13.1004 2.00000
7 -12.5587 2.00000
8 -11.0371 2.00000
9 -10.3387 2.00000
10 -9.7981 2.00000
11 -9.2724 2.00000
12 -9.1552 2.00000
13 -9.1418 2.00000
14 -8.7416 2.00000
15 -8.3959 2.00000
16 -8.0078 2.00000
17 -7.9358 2.00000
18 -7.4289 2.00000
19 -7.3608 2.00000
20 -6.8834 2.00000
21 -6.7985 2.00000
22 -6.2483 2.00000
23 -6.0899 2.00000
24 -5.8794 2.00016
25 -5.4427 2.00123
26 -1.7851 -0.00000
27 0.0139 -0.00000
28 0.4587 0.00000
29 0.6037 0.00000
30 0.7169 0.00000
31 0.8874 0.00000
32 1.1411 0.00000
33 1.3604 0.00000
34 1.4644 0.00000
35 1.6943 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1410 2.00000
2 -23.7048 2.00000
3 -23.3035 2.00000
4 -22.1907 2.00000
5 -14.1204 2.00000
6 -13.1010 2.00000
7 -12.5621 2.00000
8 -11.0304 2.00000
9 -10.3444 2.00000
10 -9.7855 2.00000
11 -9.2717 2.00000
12 -9.1675 2.00000
13 -9.1445 2.00000
14 -8.7508 2.00000
15 -8.3991 2.00000
16 -8.0138 2.00000
17 -7.9179 2.00000
18 -7.4153 2.00000
19 -7.3589 2.00000
20 -6.8827 2.00000
21 -6.8000 2.00000
22 -6.2546 2.00000
23 -6.0835 2.00000
24 -5.8934 2.00011
25 -5.4402 1.99580
26 -1.7746 -0.00000
27 -0.0278 -0.00000
28 0.4481 0.00000
29 0.4726 0.00000
30 0.9220 0.00000
31 1.0357 0.00000
32 1.1692 0.00000
33 1.2448 0.00000
34 1.4188 0.00000
35 1.6309 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1410 2.00000
2 -23.7049 2.00000
3 -23.3034 2.00000
4 -22.1906 2.00000
5 -14.1216 2.00000
6 -13.1003 2.00000
7 -12.5586 2.00000
8 -11.0370 2.00000
9 -10.3402 2.00000
10 -9.7967 2.00000
11 -9.2705 2.00000
12 -9.1561 2.00000
13 -9.1428 2.00000
14 -8.7426 2.00000
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16 -8.0087 2.00000
17 -7.9364 2.00000
18 -7.4289 2.00000
19 -7.3612 2.00000
20 -6.8819 2.00000
21 -6.7966 2.00000
22 -6.2518 2.00000
23 -6.0883 2.00000
24 -5.8794 2.00016
25 -5.4414 1.99835
26 -1.7875 -0.00000
27 0.0051 -0.00000
28 0.4649 0.00000
29 0.6341 0.00000
30 0.6709 0.00000
31 0.8373 0.00000
32 1.1845 0.00000
33 1.3520 0.00000
34 1.4715 0.00000
35 1.7177 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1409 2.00000
2 -23.7049 2.00000
3 -23.3034 2.00000
4 -22.1906 2.00000
5 -14.1204 2.00000
6 -13.1010 2.00000
7 -12.5622 2.00000
8 -11.0304 2.00000
9 -10.3425 2.00000
10 -9.7864 2.00000
11 -9.2736 2.00000
12 -9.1667 2.00000
13 -9.1439 2.00000
14 -8.7505 2.00000
15 -8.3991 2.00000
16 -8.0141 2.00000
17 -7.9177 2.00000
18 -7.4152 2.00000
19 -7.3591 2.00000
20 -6.8829 2.00000
21 -6.8014 2.00000
22 -6.2509 2.00000
23 -6.0852 2.00000
24 -5.8936 2.00011
25 -5.4430 2.00197
26 -1.7714 -0.00000
27 0.0493 -0.00000
28 0.4502 0.00000
29 0.6921 0.00000
30 0.8397 0.00000
31 0.9019 0.00000
32 1.1414 0.00000
33 1.1818 0.00000
34 1.3556 0.00000
35 1.5585 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1408 2.00000
2 -23.7049 2.00000
3 -23.3035 2.00000
4 -22.1907 2.00000
5 -14.1204 2.00000
6 -13.1009 2.00000
7 -12.5622 2.00000
8 -11.0303 2.00000
9 -10.3441 2.00000
10 -9.7852 2.00000
11 -9.2718 2.00000
12 -9.1670 2.00000
13 -9.1453 2.00000
14 -8.7514 2.00000
15 -8.3976 2.00000
16 -8.0151 2.00000
17 -7.9181 2.00000
18 -7.4150 2.00000
19 -7.3594 2.00000
20 -6.8813 2.00000
21 -6.7995 2.00000
22 -6.2545 2.00000
23 -6.0834 2.00000
24 -5.8933 2.00011
25 -5.4417 1.99908
26 -1.7743 -0.00000
27 0.0189 -0.00000
28 0.4523 0.00000
29 0.6347 0.00000
30 0.9049 0.00000
31 0.9373 0.00000
32 1.0814 0.00000
33 1.3358 0.00000
34 1.3567 0.00000
35 1.4061 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1409 2.00000
2 -23.7049 2.00000
3 -23.3035 2.00000
4 -22.1906 2.00000
5 -14.1216 2.00000
6 -13.1003 2.00000
7 -12.5588 2.00000
8 -11.0370 2.00000
9 -10.3383 2.00000
10 -9.7976 2.00000
11 -9.2724 2.00000
12 -9.1551 2.00000
13 -9.1425 2.00000
14 -8.7423 2.00000
15 -8.3944 2.00000
16 -8.0090 2.00000
17 -7.9360 2.00000
18 -7.4288 2.00000
19 -7.3617 2.00000
20 -6.8820 2.00000
21 -6.7981 2.00000
22 -6.2480 2.00000
23 -6.0898 2.00000
24 -5.8794 2.00016
25 -5.4445 2.00503
26 -1.7855 -0.00000
27 0.0391 -0.00000
28 0.5210 0.00000
29 0.6678 0.00000
30 0.7853 0.00000
31 1.0088 0.00000
32 1.0896 0.00000
33 1.2667 0.00000
34 1.3427 0.00000
35 1.4394 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1405 2.00000
2 -23.7045 2.00000
3 -23.3031 2.00000
4 -22.1903 2.00000
5 -14.1203 2.00000
6 -13.1007 2.00000
7 -12.5621 2.00000
8 -11.0299 2.00000
9 -10.3420 2.00000
10 -9.7858 2.00000
11 -9.2732 2.00000
12 -9.1661 2.00000
13 -9.1444 2.00000
14 -8.7509 2.00000
15 -8.3973 2.00000
16 -8.0152 2.00000
17 -7.9175 2.00000
18 -7.4144 2.00000
19 -7.3594 2.00000
20 -6.8809 2.00000
21 -6.8006 2.00000
22 -6.2500 2.00000
23 -6.0844 2.00000
24 -5.8928 2.00011
25 -5.4440 2.00404
26 -1.7722 -0.00000
27 0.0797 0.00000
28 0.4867 0.00000
29 0.6803 0.00000
30 0.9130 0.00000
31 1.0789 0.00000
32 1.1452 0.00000
33 1.1841 0.00000
34 1.3012 0.00000
35 1.5466 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 -0.044 -0.021 -0.000 0.056 0.027 0.001
-16.747 20.549 0.056 0.027 0.001 -0.071 -0.034 -0.001
-0.044 0.056 -10.236 0.012 -0.037 12.643 -0.015 0.050
-0.021 0.027 0.012 -10.240 0.061 -0.015 12.647 -0.081
-0.000 0.001 -0.037 0.061 -10.331 0.050 -0.081 12.769
0.056 -0.071 12.643 -0.015 0.050 -15.535 0.021 -0.067
0.027 -0.034 -0.015 12.647 -0.081 0.021 -15.540 0.110
0.001 -0.001 0.050 -0.081 12.769 -0.067 0.110 -15.704
total augmentation occupancy for first ion, spin component: 1
2.999 0.567 0.154 0.071 0.002 0.062 0.029 0.001
0.567 0.138 0.144 0.069 0.001 0.029 0.013 0.000
0.154 0.144 2.261 -0.022 0.071 0.278 -0.016 0.051
0.071 0.069 -0.022 2.285 -0.118 -0.016 0.286 -0.084
0.002 0.001 0.071 -0.118 2.446 0.051 -0.084 0.408
0.062 0.029 0.278 -0.016 0.051 0.038 -0.005 0.014
0.029 0.013 -0.016 0.286 -0.084 -0.005 0.042 -0.024
0.001 0.000 0.051 -0.084 0.408 0.014 -0.024 0.076
------------------------ 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 -39.61317 1203.30257 -181.78796 -92.19640 -64.48084 -684.99423
Hartree 715.54865 1632.55067 610.24830 -60.03839 -44.97431 -462.14220
E(xc) -202.94586 -202.22507 -203.10382 -0.21923 -0.21706 -0.64887
Local -1256.58192 -3392.17264 -1013.66077 147.50900 107.60770 1127.93785
n-local 11.43285 14.07887 16.78345 1.22564 1.15271 -0.09697
augment 7.56203 6.57291 7.15001 0.15502 -0.20591 0.86540
Kinetic 747.02296 727.08773 747.87033 3.62974 0.06591 24.09369
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0414086 -3.2719044 -8.9674099 0.0653789 -1.0518168 5.0146555
in kB -16.0881172 -5.2421711 -14.3673808 0.1047486 -1.6851971 8.0343674
external PRESSURE = -11.8992230 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
-----------------------------------------------------------------------------------------------
-.306E+02 0.186E+03 0.650E+02 0.304E+02 -.204E+03 -.738E+02 0.184E+00 0.182E+02 0.883E+01 -.334E-03 0.264E-03 0.610E-03
-.923E+02 -.390E+02 0.154E+03 0.938E+02 0.380E+02 -.172E+03 -.182E+01 0.116E+01 0.185E+02 -.112E-03 0.131E-03 -.237E-03
0.475E+02 0.579E+02 -.169E+03 -.390E+02 -.613E+02 0.185E+03 -.841E+01 0.296E+01 -.165E+02 -.355E-03 -.251E-03 -.101E-03
0.658E+02 -.140E+03 0.306E+01 -.671E+02 0.159E+03 -.143E+02 0.262E+01 -.204E+02 0.104E+02 -.231E-03 0.380E-03 0.463E-03
0.116E+03 0.138E+03 -.119E+02 -.119E+03 -.140E+03 0.124E+02 0.269E+01 0.150E+01 -.601E+00 -.687E-03 -.252E-03 0.448E-03
-.169E+03 0.631E+02 0.357E+02 0.171E+03 -.659E+02 -.341E+02 -.315E+01 0.293E+01 -.145E+01 0.334E-03 0.933E-03 -.197E-03
0.105E+03 -.757E+02 -.133E+03 -.105E+03 0.747E+02 0.135E+03 0.297E+00 0.836E+00 -.189E+01 -.159E-03 0.352E-03 0.903E-04
-.197E+02 -.136E+03 0.521E+02 0.333E+02 0.138E+03 -.528E+02 -.139E+02 -.246E+01 0.243E+01 0.918E-04 -.492E-03 0.240E-04
0.100E+02 0.410E+02 -.289E+02 -.100E+02 -.433E+02 0.306E+02 0.462E-02 0.252E+01 -.187E+01 -.957E-04 -.722E-04 0.441E-04
0.448E+02 0.147E+02 0.268E+02 -.470E+02 -.147E+02 -.285E+02 0.236E+01 -.206E-01 0.195E+01 -.547E-04 -.333E-04 0.846E-04
-.316E+02 0.258E+02 0.354E+02 0.328E+02 -.271E+02 -.376E+02 -.136E+01 0.163E+01 0.231E+01 0.592E-04 -.223E-05 -.380E-04
-.439E+02 0.486E+01 -.292E+02 0.457E+02 -.452E+01 0.314E+02 -.193E+01 -.263E+00 -.241E+01 0.595E-04 0.536E-04 0.731E-04
0.480E+02 -.604E+01 -.164E+02 -.498E+02 0.626E+01 0.163E+02 0.271E+01 0.257E+00 -.407E+00 -.561E-04 0.213E-04 0.661E-04
-.538E+01 -.161E+02 -.481E+02 0.623E+01 0.168E+02 0.498E+02 -.994E+00 -.476E+00 -.260E+01 -.398E-04 0.651E-04 0.637E-05
0.911E+01 -.316E+02 0.348E+02 -.799E+01 0.347E+02 -.419E+02 -.733E+00 -.177E+01 0.498E+01 -.165E-04 0.460E-04 0.932E-04
-.132E+02 -.280E+02 0.395E+02 0.129E+02 0.291E+02 -.415E+02 -.865E+00 -.118E+01 0.256E+01 0.670E-05 -.125E-05 -.172E-04
-.372E+02 -.299E+02 -.219E+02 0.391E+02 0.313E+02 0.242E+02 -.187E+01 -.128E+01 -.234E+01 -.703E-05 0.477E-05 0.512E-04
0.190E+02 -.352E+02 -.522E+01 -.206E+02 0.333E+02 0.117E+02 0.126E+01 0.170E+01 -.527E+01 -.102E-04 0.577E-04 0.693E-04
-----------------------------------------------------------------------------------------------
0.229E+02 -.577E+01 -.166E+02 -.213E-13 -.426E-13 -.959E-13 -.229E+02 0.580E+01 0.166E+02 -.161E-02 0.120E-02 0.153E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69465 2.26422 4.82425 -0.016061 0.072016 0.072710
5.52818 4.66427 3.88176 -0.347658 0.115981 0.451362
3.31669 3.65147 6.69460 0.096011 -0.415079 -0.268131
3.44193 6.18367 5.63965 1.258781 -1.438770 -0.788976
3.31311 2.31914 5.74105 0.077844 -0.053555 -0.092645
6.01694 3.13616 4.38860 -0.313995 0.133685 0.093610
2.86155 5.22846 6.87507 -0.055600 -0.150180 0.531383
5.03964 6.20506 4.27990 -0.229505 -0.831307 1.752115
3.30722 1.11330 6.62811 -0.016674 0.136395 -0.147229
2.14819 2.33293 4.78606 0.175964 -0.001986 0.201163
6.67087 2.38074 3.26710 -0.149941 0.368739 0.104829
6.95487 3.27970 5.55363 -0.140655 0.076493 -0.184289
1.31600 5.13461 7.05511 0.841543 0.483450 -0.493403
3.41761 5.54058 8.28220 -0.148037 0.244089 -0.842557
3.45980 7.92388 4.24139 0.381225 1.356855 -2.162409
5.37810 6.86766 2.93894 -1.137537 -0.030180 0.542605
5.90953 6.79604 5.32222 0.049330 0.087185 -0.024382
3.32598 7.70328 4.91096 -0.325034 -0.153832 1.254246
-----------------------------------------------------------------------------------
total drift: 0.004992 0.030918 0.000709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.6544192970 eV
energy without entropy= -88.6660820308 energy(sigma->0) = -88.65830687
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.967 0.005 4.208
2 1.238 2.942 0.005 4.185
3 1.237 2.972 0.005 4.214
4 1.258 2.845 0.004 4.107
5 0.670 0.946 0.299 1.915
6 0.670 0.932 0.285 1.887
7 0.666 0.915 0.284 1.865
8 0.680 0.818 0.196 1.694
9 0.151 0.001 0.000 0.151
10 0.150 0.001 0.000 0.151
11 0.150 0.001 0.000 0.150
12 0.150 0.001 0.000 0.151
13 0.144 0.001 0.000 0.145
14 0.146 0.001 0.000 0.147
15 0.172 0.001 0.000 0.173
16 0.142 0.001 0.000 0.142
17 0.151 0.001 0.000 0.152
18 0.156 0.002 0.000 0.158
--------------------------------------------------
tot 9.17 15.34 1.08 25.59
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.147
User time (sec): 161.335
System time (sec): 0.812
Elapsed time (sec): 162.342
Maximum memory used (kb): 887944.
Average memory used (kb): N/A
Minor page faults: 157583
Major page faults: 0
Voluntary context switches: 4628