iterations/neb0_image05_iter227_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 07:05:26
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 0.474 0.250 0.490- 6 1.64 5 1.65
2 0.567 0.502 0.506- 6 1.64 8 1.65
3 0.275 0.366 0.634- 5 1.63 7 1.64
4 0.178 0.602 0.529- 18 1.00 7 1.66
5 0.326 0.229 0.560- 9 1.48 10 1.49 3 1.63 1 1.65
6 0.605 0.346 0.469- 12 1.48 11 1.49 1 1.64 2 1.64
7 0.239 0.523 0.663- 14 1.47 13 1.49 3 1.64 4 1.66
8 0.569 0.656 0.447- 16 1.50 17 1.50 15 1.50 2 1.65
9 0.338 0.121 0.662- 5 1.48
10 0.229 0.186 0.456- 5 1.49
11 0.647 0.336 0.327- 6 1.49
12 0.712 0.299 0.560- 6 1.48
13 0.136 0.524 0.770- 7 1.49
14 0.364 0.594 0.695- 7 1.47
15 0.491 0.738 0.545- 8 1.50
16 0.500 0.659 0.315- 8 1.50
17 0.709 0.707 0.432- 8 1.50
18 0.250 0.636 0.470- 4 1.00
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)
0.474244880 0.249527980 0.490428690
0.567434880 0.501675510 0.505607870
0.275112250 0.365563450 0.633587090
0.177741940 0.601902000 0.529461090
0.326034990 0.229103820 0.560365550
0.604871910 0.346009730 0.469257150
0.238899550 0.523042620 0.662534690
0.569394250 0.655740820 0.447499320
0.338290790 0.121458140 0.661833690
0.228960080 0.185987730 0.456007040
0.646848550 0.336178030 0.326639800
0.711758710 0.299417230 0.560454370
0.136179730 0.524045020 0.769911910
0.363840940 0.593909210 0.695490660
0.491411410 0.738141790 0.545366930
0.499738710 0.658704660 0.315115620
0.709272370 0.706606480 0.431717840
0.250050070 0.635503820 0.469778890
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)
0.47424488 0.24952798 0.49042869
0.56743488 0.50167551 0.50560787
0.27511225 0.36556345 0.63358709
0.17774194 0.60190200 0.52946109
0.32603499 0.22910382 0.56036555
0.60487191 0.34600973 0.46925715
0.23889955 0.52304262 0.66253469
0.56939425 0.65574082 0.44749932
0.33829079 0.12145814 0.66183369
0.22896008 0.18598773 0.45600704
0.64684855 0.33617803 0.32663980
0.71175871 0.29941723 0.56045437
0.13617973 0.52404502 0.76991191
0.36384094 0.59390921 0.69549066
0.49141141 0.73814179 0.54536693
0.49973871 0.65870466 0.31511562
0.70927237 0.70660648 0.43171784
0.25005007 0.63550382 0.46977889
position of ions in cartesian coordinates (Angst):
4.74244880 2.49527980 4.90428690
5.67434880 5.01675510 5.05607870
2.75112250 3.65563450 6.33587090
1.77741940 6.01902000 5.29461090
3.26034990 2.29103820 5.60365550
6.04871910 3.46009730 4.69257150
2.38899550 5.23042620 6.62534690
5.69394250 6.55740820 4.47499320
3.38290790 1.21458140 6.61833690
2.28960080 1.85987730 4.56007040
6.46848550 3.36178030 3.26639800
7.11758710 2.99417230 5.60454370
1.36179730 5.24045020 7.69911910
3.63840940 5.93909210 6.95490660
4.91411410 7.38141790 5.45366930
4.99738710 6.58704660 3.15115620
7.09272370 7.06606480 4.31717840
2.50050070 6.35503820 4.69778890
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1348
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 : 624
total energy-change (2. order) : 0.3677177E+03 (-0.1429880E+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 = 923.05744202
-Hartree energ DENC = -2718.46503045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90313028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00006623
eigenvalues EBANDS = -269.50262344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.71767016 eV
energy without entropy = 367.71773640 energy(sigma->0) = 367.71769224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3644953E+03 (-0.3511436E+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 = 923.05744202
-Hartree energ DENC = -2718.46503045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90313028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00355752
eigenvalues EBANDS = -634.00156659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22235077 eV
energy without entropy = 3.21879325 energy(sigma->0) = 3.22116493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9874534E+02 (-0.9840504E+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 = 923.05744202
-Hartree energ DENC = -2718.46503045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90313028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01479396
eigenvalues EBANDS = -732.75814118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52298739 eV
energy without entropy = -95.53778134 energy(sigma->0) = -95.52791871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4508919E+01 (-0.4499257E+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 = 923.05744202
-Hartree energ DENC = -2718.46503045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90313028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01864230
eigenvalues EBANDS = -737.27090897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03190683 eV
energy without entropy = -100.05054913 energy(sigma->0) = -100.03812093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9020931E-01 (-0.9016944E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6617433 magnetization
Broyden mixing:
rms(total) = 0.22170E+01 rms(broyden)= 0.22160E+01
rms(prec ) = 0.27255E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2718.46503045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90313028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01839508
eigenvalues EBANDS = -737.36087107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12211614 eV
energy without entropy = -100.14051123 energy(sigma->0) = -100.12824784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8542077E+01 (-0.3085122E+01)
number of electron 50.0000003 magnetization
augmentation part 2.0964300 magnetization
Broyden mixing:
rms(total) = 0.11672E+01 rms(broyden)= 0.11668E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2820.65725994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62556663
PAW double counting = 3102.24563142 -3040.64336996
entropy T*S EENTRO = 0.02087291
eigenvalues EBANDS = -631.86407351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58003923 eV
energy without entropy = -91.60091213 energy(sigma->0) = -91.58699686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8272633E+00 (-0.1722006E+00)
number of electron 50.0000004 magnetization
augmentation part 2.0152251 magnetization
Broyden mixing:
rms(total) = 0.48256E+00 rms(broyden)= 0.48249E+00
rms(prec ) = 0.58819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
1.1256 1.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2846.22212706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67590524
PAW double counting = 4708.08584445 -4646.57724022
entropy T*S EENTRO = 0.01655522
eigenvalues EBANDS = -607.42430679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75277594 eV
energy without entropy = -90.76933116 energy(sigma->0) = -90.75829435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3775113E+00 (-0.5591497E-01)
number of electron 50.0000004 magnetization
augmentation part 2.0378079 magnetization
Broyden mixing:
rms(total) = 0.16335E+00 rms(broyden)= 0.16333E+00
rms(prec ) = 0.22372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2028 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2861.62967919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93592642
PAW double counting = 5444.10080551 -5382.60303178
entropy T*S EENTRO = 0.01412633
eigenvalues EBANDS = -592.88600510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37526459 eV
energy without entropy = -90.38939092 energy(sigma->0) = -90.37997336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8228733E-01 (-0.1307033E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0403917 magnetization
Broyden mixing:
rms(total) = 0.43282E-01 rms(broyden)= 0.43259E-01
rms(prec ) = 0.85653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
2.3684 1.1036 1.1036 1.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2877.42810335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94169672
PAW double counting = 5749.61014698 -5688.17305262
entropy T*S EENTRO = 0.01375685
eigenvalues EBANDS = -577.95001507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29297726 eV
energy without entropy = -90.30673412 energy(sigma->0) = -90.29756288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6585105E-02 (-0.4349887E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0296840 magnetization
Broyden mixing:
rms(total) = 0.31189E-01 rms(broyden)= 0.31174E-01
rms(prec ) = 0.54372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
2.2809 2.2809 0.9229 1.1243 1.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2886.03645309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29818988
PAW double counting = 5784.34496941 -5722.92139442
entropy T*S EENTRO = 0.01403664
eigenvalues EBANDS = -569.67833380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28639216 eV
energy without entropy = -90.30042880 energy(sigma->0) = -90.29107104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3272959E-02 (-0.6703474E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0323912 magnetization
Broyden mixing:
rms(total) = 0.13610E-01 rms(broyden)= 0.13607E-01
rms(prec ) = 0.33319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
2.6612 1.9947 1.0616 1.1024 1.2193 1.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2887.15487527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25313764
PAW double counting = 5732.74849066 -5671.29189821
entropy T*S EENTRO = 0.01425483
eigenvalues EBANDS = -568.55136799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28966512 eV
energy without entropy = -90.30391995 energy(sigma->0) = -90.29441673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2717977E-02 (-0.6374070E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0361145 magnetization
Broyden mixing:
rms(total) = 0.11984E-01 rms(broyden)= 0.11974E-01
rms(prec ) = 0.23616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.6887 2.5606 0.9578 1.1305 1.1305 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2889.68748648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32849118
PAW double counting = 5732.34431236 -5670.87711740
entropy T*S EENTRO = 0.01430603
eigenvalues EBANDS = -566.10748201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29238309 eV
energy without entropy = -90.30668913 energy(sigma->0) = -90.29715177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2784939E-02 (-0.1377618E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0351069 magnetization
Broyden mixing:
rms(total) = 0.78126E-02 rms(broyden)= 0.78114E-02
rms(prec ) = 0.15391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6674
3.4633 2.5732 2.0119 0.9242 1.0816 1.0816 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2890.76774113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31884804
PAW double counting = 5712.25213092 -5650.78126576
entropy T*S EENTRO = 0.01452249
eigenvalues EBANDS = -565.02425582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29516803 eV
energy without entropy = -90.30969052 energy(sigma->0) = -90.30000886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3302449E-02 (-0.1435810E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0338609 magnetization
Broyden mixing:
rms(total) = 0.54998E-02 rms(broyden)= 0.54968E-02
rms(prec ) = 0.89761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
4.3711 2.4650 2.4042 1.0150 1.0150 1.1300 1.1300 1.0074 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2892.36361776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35488076
PAW double counting = 5722.75144286 -5661.28113582
entropy T*S EENTRO = 0.01473388
eigenvalues EBANDS = -563.46736763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29847048 eV
energy without entropy = -90.31320437 energy(sigma->0) = -90.30338178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2341071E-02 (-0.3911504E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0329068 magnetization
Broyden mixing:
rms(total) = 0.38235E-02 rms(broyden)= 0.38221E-02
rms(prec ) = 0.60161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8481
5.6207 2.7396 2.2592 1.7024 1.0876 1.0876 1.0887 1.0887 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2892.86216586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36635719
PAW double counting = 5727.00091621 -5665.53340649
entropy T*S EENTRO = 0.01481667
eigenvalues EBANDS = -562.97992250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30081155 eV
energy without entropy = -90.31562823 energy(sigma->0) = -90.30575044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1867044E-02 (-0.6923217E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0345082 magnetization
Broyden mixing:
rms(total) = 0.34553E-02 rms(broyden)= 0.34517E-02
rms(prec ) = 0.47566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9123
6.3458 3.1040 2.5092 1.8616 1.0287 1.0287 1.1400 1.1400 1.0755 0.9386
0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2892.79131784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34930739
PAW double counting = 5721.42783600 -5659.95629175
entropy T*S EENTRO = 0.01489185
eigenvalues EBANDS = -563.03969747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30267860 eV
energy without entropy = -90.31757045 energy(sigma->0) = -90.30764255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.6892521E-03 (-0.1498521E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0344014 magnetization
Broyden mixing:
rms(total) = 0.18533E-02 rms(broyden)= 0.18526E-02
rms(prec ) = 0.24409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8183
6.5319 3.0616 2.4723 1.9333 1.0145 1.0145 1.1289 1.1289 0.9775 0.9775
0.9389 0.6393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2892.85856827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34998060
PAW double counting = 5723.96004511 -5662.48868470
entropy T*S EENTRO = 0.01497659
eigenvalues EBANDS = -562.97371038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30336785 eV
energy without entropy = -90.31834444 energy(sigma->0) = -90.30836005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1254155E-03 (-0.5390427E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0341703 magnetization
Broyden mixing:
rms(total) = 0.93493E-03 rms(broyden)= 0.93378E-03
rms(prec ) = 0.14096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8747
6.8967 3.2057 2.5276 2.2606 1.3784 0.9890 0.9890 1.1239 1.1239 1.0166
1.0166 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2892.85400967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34994675
PAW double counting = 5724.31565243 -5662.84450470
entropy T*S EENTRO = 0.01496770
eigenvalues EBANDS = -562.97813900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30349327 eV
energy without entropy = -90.31846097 energy(sigma->0) = -90.30848250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2956020E-03 (-0.5217286E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0338654 magnetization
Broyden mixing:
rms(total) = 0.84433E-03 rms(broyden)= 0.84382E-03
rms(prec ) = 0.11274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
7.4788 3.8668 2.6190 2.2828 1.6214 0.9752 0.9752 1.0323 1.0323 1.0658
1.0658 0.9345 0.8920 0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2892.84636353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34981303
PAW double counting = 5725.40492648 -5663.93403219
entropy T*S EENTRO = 0.01495152
eigenvalues EBANDS = -562.98567740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30378887 eV
energy without entropy = -90.31874039 energy(sigma->0) = -90.30877271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4399642E-04 (-0.4615056E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0339021 magnetization
Broyden mixing:
rms(total) = 0.61408E-03 rms(broyden)= 0.61404E-03
rms(prec ) = 0.81238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8857
7.5439 3.9967 2.5389 2.5389 1.6901 1.0774 1.0774 0.9724 0.9724 1.1346
1.1346 0.9737 0.9737 0.8969 0.7639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2892.82816631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34866201
PAW double counting = 5724.91149053 -5663.44031058
entropy T*S EENTRO = 0.01496491
eigenvalues EBANDS = -563.00306664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30383286 eV
energy without entropy = -90.31879778 energy(sigma->0) = -90.30882117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.3976393E-04 (-0.1729333E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0341231 magnetization
Broyden mixing:
rms(total) = 0.39578E-03 rms(broyden)= 0.39500E-03
rms(prec ) = 0.52076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9339
7.7671 4.6069 2.7879 2.5351 1.9651 1.0235 1.0235 1.0815 1.0815 1.2671
1.1543 1.1543 0.8979 0.8979 0.9009 0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2892.79919452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34725110
PAW double counting = 5723.92582838 -5662.45433879
entropy T*S EENTRO = 0.01498934
eigenvalues EBANDS = -563.03100135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30387263 eV
energy without entropy = -90.31886197 energy(sigma->0) = -90.30886907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1365266E-04 (-0.3841033E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0340535 magnetization
Broyden mixing:
rms(total) = 0.24929E-03 rms(broyden)= 0.24920E-03
rms(prec ) = 0.31688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9002
7.9440 4.6211 2.8057 2.5249 1.9943 1.6205 0.9790 0.9790 1.0150 1.0150
1.0764 1.0764 1.0003 1.0003 0.8186 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2892.81621697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34832704
PAW double counting = 5724.23962806 -5662.76857164
entropy T*S EENTRO = 0.01500288
eigenvalues EBANDS = -563.01464887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30388628 eV
energy without entropy = -90.31888916 energy(sigma->0) = -90.30888724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.2393031E-05 (-0.1108692E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0340535 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.05744202
-Hartree energ DENC = -2892.81360061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34813661
PAW double counting = 5724.12144154 -5662.65035326
entropy T*S EENTRO = 0.01500460
eigenvalues EBANDS = -563.01711079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30388867 eV
energy without entropy = -90.31889328 energy(sigma->0) = -90.30889021
--------------------------------------------------------------------------------------------------------
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 -79.6667 2 -79.8049 3 -79.6435 4 -79.5308 5 -93.0821
6 -93.1360 7 -92.9077 8 -92.9298 9 -39.5447 10 -39.5835
11 -39.6843 12 -39.6821 13 -39.6652 14 -39.5254 15 -39.8777
16 -39.8835 17 -39.9012 18 -43.6196
E-fermi : -5.7057 XC(G=0): -2.6344 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1802 2.00000
2 -23.9529 2.00000
3 -23.6591 2.00000
4 -23.3253 2.00000
5 -14.0849 2.00000
6 -13.4584 2.00000
7 -12.4402 2.00000
8 -11.4926 2.00000
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10 -9.7368 2.00000
11 -9.6709 2.00000
12 -9.2534 2.00000
13 -8.9043 2.00000
14 -8.8068 2.00000
15 -8.4479 2.00000
16 -8.0774 2.00000
17 -7.8392 2.00000
18 -7.8161 2.00000
19 -7.2238 2.00000
20 -6.9058 2.00000
21 -6.7408 2.00000
22 -6.6038 2.00000
23 -6.2992 2.00022
24 -6.1299 2.01062
25 -5.8691 1.98844
26 -0.1684 0.00000
27 0.0908 0.00000
28 0.3456 0.00000
29 0.5928 0.00000
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31 1.3070 0.00000
32 1.3764 0.00000
33 1.5721 0.00000
34 1.6550 0.00000
35 1.8871 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1807 2.00000
2 -23.9534 2.00000
3 -23.6596 2.00000
4 -23.3258 2.00000
5 -14.0850 2.00000
6 -13.4589 2.00000
7 -12.4409 2.00000
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9 -10.5791 2.00000
10 -9.7357 2.00000
11 -9.6701 2.00000
12 -9.2537 2.00000
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14 -8.8076 2.00000
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16 -8.0809 2.00000
17 -7.8366 2.00000
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19 -7.2267 2.00000
20 -6.9082 2.00000
21 -6.7424 2.00000
22 -6.6045 2.00000
23 -6.2993 2.00022
24 -6.1303 2.01053
25 -5.8716 1.99443
26 -0.0587 0.00000
27 0.2259 0.00000
28 0.3313 0.00000
29 0.5676 0.00000
30 0.8107 0.00000
31 0.9631 0.00000
32 1.2116 0.00000
33 1.4861 0.00000
34 1.6241 0.00000
35 1.7067 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1806 2.00000
2 -23.9534 2.00000
3 -23.6597 2.00000
4 -23.3257 2.00000
5 -14.0846 2.00000
6 -13.4589 2.00000
7 -12.4418 2.00000
8 -11.4929 2.00000
9 -10.5743 2.00000
10 -9.7367 2.00000
11 -9.6774 2.00000
12 -9.2530 2.00000
13 -8.9016 2.00000
14 -8.8073 2.00000
15 -8.4505 2.00000
16 -8.0853 2.00000
17 -7.8382 2.00000
18 -7.8141 2.00000
19 -7.2246 2.00000
20 -6.9012 2.00000
21 -6.7444 2.00000
22 -6.6039 2.00000
23 -6.3017 2.00021
24 -6.1285 2.01087
25 -5.8673 1.98403
26 -0.1411 0.00000
27 0.1263 0.00000
28 0.5535 0.00000
29 0.5986 0.00000
30 0.6097 0.00000
31 1.0660 0.00000
32 1.3301 0.00000
33 1.4408 0.00000
34 1.5374 0.00000
35 1.7924 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1807 2.00000
2 -23.9534 2.00000
3 -23.6596 2.00000
4 -23.3257 2.00000
5 -14.0851 2.00000
6 -13.4587 2.00000
7 -12.4407 2.00000
8 -11.4932 2.00000
9 -10.5783 2.00000
10 -9.7373 2.00000
11 -9.6712 2.00000
12 -9.2540 2.00000
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15 -8.4485 2.00000
16 -8.0779 2.00000
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20 -6.9067 2.00000
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22 -6.6044 2.00000
23 -6.3001 2.00022
24 -6.1304 2.01053
25 -5.8701 1.99094
26 -0.1765 0.00000
27 0.0929 0.00000
28 0.5349 0.00000
29 0.6476 0.00000
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31 0.9349 0.00000
32 1.3610 0.00000
33 1.5143 0.00000
34 1.6563 0.00000
35 1.7577 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1806 2.00000
2 -23.9533 2.00000
3 -23.6597 2.00000
4 -23.3258 2.00000
5 -14.0846 2.00000
6 -13.4590 2.00000
7 -12.4420 2.00000
8 -11.4920 2.00000
9 -10.5750 2.00000
10 -9.7351 2.00000
11 -9.6762 2.00000
12 -9.2528 2.00000
13 -8.9050 2.00000
14 -8.8076 2.00000
15 -8.4510 2.00000
16 -8.0885 2.00000
17 -7.8352 2.00000
18 -7.8101 2.00000
19 -7.2268 2.00000
20 -6.9025 2.00000
21 -6.7452 2.00000
22 -6.6038 2.00000
23 -6.3013 2.00021
24 -6.1279 2.01099
25 -5.8691 1.98847
26 -0.0159 0.00000
27 0.2001 0.00000
28 0.4736 0.00000
29 0.6508 0.00000
30 0.7457 0.00000
31 1.0112 0.00000
32 1.2053 0.00000
33 1.2867 0.00000
34 1.4177 0.00000
35 1.5312 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1806 2.00000
2 -23.9533 2.00000
3 -23.6597 2.00000
4 -23.3257 2.00000
5 -14.0846 2.00000
6 -13.4589 2.00000
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18 -7.8141 2.00000
19 -7.2245 2.00000
20 -6.9013 2.00000
21 -6.7441 2.00000
22 -6.6038 2.00000
23 -6.3020 2.00021
24 -6.1282 2.01094
25 -5.8674 1.98425
26 -0.1529 0.00000
27 0.1275 0.00000
28 0.5640 0.00000
29 0.7428 0.00000
30 0.8409 0.00000
31 1.0263 0.00000
32 1.1031 0.00000
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34 1.4326 0.00000
35 1.6137 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1806 2.00000
2 -23.9534 2.00000
3 -23.6595 2.00000
4 -23.3259 2.00000
5 -14.0850 2.00000
6 -13.4588 2.00000
7 -12.4409 2.00000
8 -11.4922 2.00000
9 -10.5791 2.00000
10 -9.7356 2.00000
11 -9.6702 2.00000
12 -9.2538 2.00000
13 -8.9082 2.00000
14 -8.8075 2.00000
15 -8.4490 2.00000
16 -8.0810 2.00000
17 -7.8367 2.00000
18 -7.8126 2.00000
19 -7.2264 2.00000
20 -6.9086 2.00000
21 -6.7421 2.00000
22 -6.6044 2.00000
23 -6.2999 2.00022
24 -6.1296 2.01067
25 -5.8715 1.99421
26 -0.0656 0.00000
27 0.1788 0.00000
28 0.4850 0.00000
29 0.6103 0.00000
30 0.9162 0.00000
31 1.0179 0.00000
32 1.0862 0.00000
33 1.3376 0.00000
34 1.5323 0.00000
35 1.6482 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1803 2.00000
2 -23.9528 2.00000
3 -23.6592 2.00000
4 -23.3254 2.00000
5 -14.0844 2.00000
6 -13.4588 2.00000
7 -12.4419 2.00000
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9 -10.5746 2.00000
10 -9.7348 2.00000
11 -9.6759 2.00000
12 -9.2526 2.00000
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14 -8.8071 2.00000
15 -8.4508 2.00000
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18 -7.8096 2.00000
19 -7.2260 2.00000
20 -6.9023 2.00000
21 -6.7443 2.00000
22 -6.6032 2.00000
23 -6.3011 2.00021
24 -6.1269 2.01119
25 -5.8686 1.98717
26 -0.0234 0.00000
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31 1.0496 0.00000
32 1.1153 0.00000
33 1.2527 0.00000
34 1.2810 0.00000
35 1.5567 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
13.677 -16.758 -0.037 -0.022 0.006 0.047 0.028 -0.008
-16.758 20.563 0.047 0.028 -0.008 -0.060 -0.035 0.010
-0.037 0.047 -10.253 0.010 -0.053 12.665 -0.013 0.071
-0.022 0.028 0.010 -10.232 0.045 -0.013 12.637 -0.060
0.006 -0.008 -0.053 0.045 -10.348 0.071 -0.060 12.792
0.047 -0.060 12.665 -0.013 0.071 -15.564 0.018 -0.095
0.028 -0.035 -0.013 12.637 -0.060 0.018 -15.526 0.081
-0.008 0.010 0.071 -0.060 12.792 -0.095 0.081 -15.735
total augmentation occupancy for first ion, spin component: 1
3.011 0.574 0.131 0.077 -0.019 0.053 0.031 -0.008
0.574 0.139 0.121 0.072 -0.021 0.024 0.014 -0.004
0.131 0.121 2.282 -0.027 0.107 0.290 -0.015 0.073
0.077 0.072 -0.027 2.258 -0.084 -0.015 0.265 -0.061
-0.019 -0.021 0.107 -0.084 2.477 0.073 -0.061 0.422
0.053 0.024 0.290 -0.015 0.073 0.042 -0.005 0.021
0.031 0.014 -0.015 0.265 -0.061 -0.005 0.036 -0.017
-0.008 -0.004 0.073 -0.061 0.422 0.021 -0.017 0.080
------------------------ 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 624.74551 1007.27259 -708.96268 -56.11412 -77.56758 -412.08315
Hartree 1295.10363 1435.51645 162.20619 -44.60910 -43.20741 -276.80837
E(xc) -204.06291 -203.48901 -204.38053 -0.00116 -0.09651 -0.38854
Local -2498.99231 -2999.84242 -43.72815 102.60930 114.73210 671.40423
n-local 17.07896 16.65138 16.97361 0.79780 -1.02920 -0.52081
augment 7.18071 6.73297 7.65192 -0.26281 0.47566 0.92733
Kinetic 747.92158 726.89087 759.56767 -2.75000 6.73879 18.40347
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4917866 -2.7341160 -3.1389076 -0.3300819 0.0458444 0.9341604
in kB -5.5944614 -4.3805387 -5.0290866 -0.5288497 0.0734509 1.4966906
external PRESSURE = -5.0013622 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
-----------------------------------------------------------------------------------------------
-.501E+02 0.172E+03 0.773E+02 0.526E+02 -.188E+03 -.864E+02 -.278E+01 0.152E+02 0.905E+01 0.324E-03 -.676E-03 -.992E-04
-.860E+02 -.714E+02 -.367E+02 0.784E+02 0.714E+02 0.556E+02 0.767E+01 -.124E+00 -.189E+02 0.826E-03 -.498E-03 -.107E-02
0.926E+02 0.658E+02 -.120E+03 -.959E+02 -.690E+02 0.130E+03 0.322E+01 0.310E+01 -.944E+01 0.149E-04 -.139E-02 0.232E-03
0.163E+03 -.119E+03 0.761E+02 -.202E+03 0.121E+03 -.786E+02 0.395E+02 -.251E+01 0.196E+01 -.366E-03 -.218E-04 -.340E-03
0.818E+02 0.156E+03 -.268E+01 -.839E+02 -.159E+03 0.305E+01 0.229E+01 0.333E+01 -.428E+00 -.808E-03 -.316E-03 0.619E-03
-.155E+03 0.640E+02 0.571E+02 0.158E+03 -.652E+02 -.582E+02 -.338E+01 0.101E+01 0.104E+01 0.105E-02 -.339E-03 -.414E-03
0.411E+02 -.721E+02 -.143E+03 -.396E+02 0.754E+02 0.145E+03 -.150E+01 -.331E+01 -.213E+01 -.231E-04 -.733E-03 -.132E-03
-.434E+02 -.145E+03 0.599E+02 0.430E+02 0.148E+03 -.611E+02 0.414E+00 -.238E+01 0.122E+01 0.897E-04 0.601E-03 -.422E-03
0.382E+01 0.409E+02 -.322E+02 -.352E+01 -.432E+02 0.345E+02 -.255E+00 0.233E+01 -.217E+01 0.828E-05 -.450E-04 0.521E-04
0.345E+02 0.266E+02 0.312E+02 -.366E+02 -.274E+02 -.334E+02 0.207E+01 0.945E+00 0.220E+01 0.174E-04 -.541E-04 0.218E-04
-.248E+02 0.108E+02 0.477E+02 0.257E+02 -.110E+02 -.508E+02 -.889E+00 0.236E+00 0.302E+01 0.538E-04 -.107E-03 -.427E-04
-.420E+02 0.201E+02 -.224E+02 0.444E+02 -.211E+02 0.245E+02 -.232E+01 0.103E+01 -.199E+01 0.467E-04 -.787E-04 -.358E-04
0.319E+02 -.714E+01 -.430E+02 -.341E+02 0.723E+01 0.452E+02 0.220E+01 -.672E-02 -.233E+01 -.684E-04 -.983E-04 0.598E-04
-.226E+02 -.301E+02 -.347E+02 0.255E+02 0.317E+02 0.357E+02 -.275E+01 -.156E+01 -.679E+00 0.830E-04 0.618E-04 0.631E-04
0.444E+01 -.366E+02 -.179E+02 -.590E+01 0.384E+02 0.198E+02 0.159E+01 -.168E+01 -.205E+01 0.348E-04 0.202E-03 -.795E-04
0.862E+01 -.166E+02 0.434E+02 -.100E+02 0.167E+02 -.461E+02 0.140E+01 -.600E-01 0.272E+01 0.580E-04 0.890E-04 -.117E-04
-.349E+02 -.243E+02 0.981E+01 0.377E+02 0.253E+02 -.101E+02 -.291E+01 -.106E+01 0.329E+00 -.979E-04 0.537E-04 -.634E-04
-.412E+02 -.463E+02 0.650E+02 0.456E+02 0.487E+02 -.691E+02 -.530E+01 -.266E+01 0.467E+01 -.208E-04 0.244E-04 -.196E-04
-----------------------------------------------------------------------------------------------
-.383E+02 -.119E+02 0.139E+02 -.107E-12 -.213E-13 0.568E-13 0.383E+02 0.119E+02 -.139E+02 0.122E-02 -.332E-02 -.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74245 2.49528 4.90429 -0.270355 0.057249 0.026556
5.67435 5.01676 5.05608 0.100478 -0.058242 0.018759
2.75112 3.65563 6.33587 -0.108417 -0.031412 0.011796
1.77742 6.01902 5.29461 0.699804 0.168214 -0.541369
3.26035 2.29104 5.60366 0.168959 -0.144314 -0.060776
6.04872 3.46010 4.69257 -0.026113 -0.188433 -0.072961
2.38900 5.23043 6.62535 -0.030036 -0.015153 -0.178914
5.69394 6.55741 4.47499 -0.047793 0.134642 0.023257
3.38291 1.21458 6.61834 0.040045 0.014166 0.112327
2.28960 1.85988 4.56007 0.036321 0.134233 -0.072290
6.46849 3.36178 3.26640 -0.007365 0.014998 -0.017313
7.11759 2.99417 5.60454 0.105893 0.014855 0.086768
1.36180 5.24045 7.69912 -0.020667 0.076259 -0.108959
3.63841 5.93909 6.95491 0.203171 0.027944 0.332407
4.91411 7.38142 5.45367 0.134876 0.032302 -0.129425
4.99739 6.58705 3.15116 0.011439 0.047639 -0.025151
7.09272 7.06606 4.31718 -0.112082 -0.013254 0.037401
2.50050 6.35504 4.69779 -0.878160 -0.271692 0.557887
-----------------------------------------------------------------------------------
total drift: 0.001642 -0.003080 0.007076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3038886731 eV
energy without entropy= -90.3188932772 energy(sigma->0) = -90.30889021
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.974 0.005 4.214
2 1.236 2.973 0.005 4.214
3 1.232 2.987 0.004 4.223
4 1.249 2.921 0.010 4.180
5 0.669 0.955 0.310 1.933
6 0.672 0.962 0.310 1.944
7 0.676 0.963 0.299 1.938
8 0.688 0.979 0.203 1.869
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.148 0.005 0.000 0.153
--------------------------------------------------
tot 9.17 15.72 1.15 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.607
User time (sec): 159.711
System time (sec): 0.896
Elapsed time (sec): 160.775
Maximum memory used (kb): 892620.
Average memory used (kb): N/A
Minor page faults: 122177
Major page faults: 0
Voluntary context switches: 3978