iterations/neb0_image07_iter257_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 08:30:02
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 0.477 0.216 0.501- 5 1.64 6 1.65
2 0.585 0.454 0.429- 6 1.63 8 1.64
3 0.313 0.353 0.667- 7 1.64 5 1.65
4 0.350 0.562 0.502- 8 1.65 7 1.65
5 0.336 0.212 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.455- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.291 0.514 0.647- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.496 0.592 0.431- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.342 0.103 0.685- 5 1.48
10 0.227 0.192 0.486- 5 1.49
11 0.661 0.235 0.327- 6 1.49
12 0.717 0.283 0.562- 6 1.49
13 0.145 0.544 0.646- 7 1.49
14 0.364 0.582 0.758- 7 1.49
15 0.338 0.928 0.501- 18 0.75
16 0.471 0.635 0.291- 8 1.49
17 0.570 0.694 0.509- 8 1.49
18 0.310 0.878 0.549- 15 0.75
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)
0.477199630 0.216010080 0.500887080
0.585444260 0.453755190 0.428987260
0.313425460 0.352612260 0.667154580
0.350340280 0.562419090 0.501731420
0.336202270 0.211814820 0.584402990
0.614061750 0.294846220 0.454635270
0.291153000 0.513563460 0.647374010
0.496112340 0.591616370 0.431159580
0.342358310 0.103476970 0.684779090
0.226722860 0.192119180 0.485596600
0.661461830 0.234606240 0.327267010
0.716517500 0.283342640 0.562156580
0.145488900 0.543934010 0.646493850
0.364170320 0.581919850 0.758147260
0.338131000 0.928170550 0.500537700
0.471039180 0.635483550 0.291377250
0.569775620 0.694480210 0.509178630
0.310481310 0.878347140 0.549191570
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)
0.47719963 0.21601008 0.50088708
0.58544426 0.45375519 0.42898726
0.31342546 0.35261226 0.66715458
0.35034028 0.56241909 0.50173142
0.33620227 0.21181482 0.58440299
0.61406175 0.29484622 0.45463527
0.29115300 0.51356346 0.64737401
0.49611234 0.59161637 0.43115958
0.34235831 0.10347697 0.68477909
0.22672286 0.19211918 0.48559660
0.66146183 0.23460624 0.32726701
0.71651750 0.28334264 0.56215658
0.14548890 0.54393401 0.64649385
0.36417032 0.58191985 0.75814726
0.33813100 0.92817055 0.50053770
0.47103918 0.63548355 0.29137725
0.56977562 0.69448021 0.50917863
0.31048131 0.87834714 0.54919157
position of ions in cartesian coordinates (Angst):
4.77199630 2.16010080 5.00887080
5.85444260 4.53755190 4.28987260
3.13425460 3.52612260 6.67154580
3.50340280 5.62419090 5.01731420
3.36202270 2.11814820 5.84402990
6.14061750 2.94846220 4.54635270
2.91153000 5.13563460 6.47374010
4.96112340 5.91616370 4.31159580
3.42358310 1.03476970 6.84779090
2.26722860 1.92119180 4.85596600
6.61461830 2.34606240 3.27267010
7.16517500 2.83342640 5.62156580
1.45488900 5.43934010 6.46493850
3.64170320 5.81919850 7.58147260
3.38131000 9.28170550 5.00537700
4.71039180 6.35483550 2.91377250
5.69775620 6.94480210 5.09178630
3.10481310 8.78347140 5.49191570
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4061 (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) : 0.3719534E+03 (-0.1432566E+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 = 1096.06485256
-Hartree energ DENC = -2886.66691771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16255617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00564631
eigenvalues EBANDS = -270.33759254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.95336277 eV
energy without entropy = 371.94771647 energy(sigma->0) = 371.95148067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3681725E+03 (-0.3565118E+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 = 1096.06485256
-Hartree energ DENC = -2886.66691771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16255617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00909743
eigenvalues EBANDS = -638.51354295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.78086348 eV
energy without entropy = 3.77176606 energy(sigma->0) = 3.77783101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004809E+03 (-0.1001555E+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 = 1096.06485256
-Hartree energ DENC = -2886.66691771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16255617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01457414
eigenvalues EBANDS = -738.99994134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70005819 eV
energy without entropy = -96.71463233 energy(sigma->0) = -96.70491623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4504892E+01 (-0.4493746E+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 = 1096.06485256
-Hartree energ DENC = -2886.66691771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16255617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01734923
eigenvalues EBANDS = -743.50760819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20494995 eV
energy without entropy = -101.22229918 energy(sigma->0) = -101.21073303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8838056E-01 (-0.8833118E-01)
number of electron 49.9999975 magnetization
augmentation part 2.7023181 magnetization
Broyden mixing:
rms(total) = 0.22752E+01 rms(broyden)= 0.22743E+01
rms(prec ) = 0.27777E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -2886.66691771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16255617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01707287
eigenvalues EBANDS = -743.59571237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29333050 eV
energy without entropy = -101.31040337 energy(sigma->0) = -101.29902146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8672932E+01 (-0.3093433E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1339787 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.13211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
1.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -2988.74222201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99264566
PAW double counting = 3163.58943154 -3101.98631240
entropy T*S EENTRO = 0.01831281
eigenvalues EBANDS = -638.19225759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62039823 eV
energy without entropy = -92.63871104 energy(sigma->0) = -92.62650250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8578215E+00 (-0.1732447E+00)
number of electron 49.9999979 magnetization
augmentation part 2.0474219 magnetization
Broyden mixing:
rms(total) = 0.48072E+00 rms(broyden)= 0.48066E+00
rms(prec ) = 0.58430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
1.1152 1.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3015.43692585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17507233
PAW double counting = 4887.69799365 -4826.22521222
entropy T*S EENTRO = 0.01650343
eigenvalues EBANDS = -612.69001187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76257677 eV
energy without entropy = -91.77908020 energy(sigma->0) = -91.76807792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3761433E+00 (-0.5386264E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0667548 magnetization
Broyden mixing:
rms(total) = 0.16225E+00 rms(broyden)= 0.16223E+00
rms(prec ) = 0.22143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1945 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3031.06715480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47164556
PAW double counting = 5665.19750354 -5603.73709831
entropy T*S EENTRO = 0.01459694
eigenvalues EBANDS = -597.96593015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38643346 eV
energy without entropy = -91.40103040 energy(sigma->0) = -91.39129910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8248368E-01 (-0.1299369E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0686066 magnetization
Broyden mixing:
rms(total) = 0.42092E-01 rms(broyden)= 0.42071E-01
rms(prec ) = 0.85311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
2.4441 1.0965 1.0965 1.6830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3046.83112251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47103099
PAW double counting = 5967.76391450 -5906.35799488
entropy T*S EENTRO = 0.01418041
eigenvalues EBANDS = -583.06396204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30394978 eV
energy without entropy = -91.31813020 energy(sigma->0) = -91.30867659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.9091856E-02 (-0.4298422E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0583089 magnetization
Broyden mixing:
rms(total) = 0.29668E-01 rms(broyden)= 0.29657E-01
rms(prec ) = 0.52917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6604
2.5025 2.5025 0.9602 1.1685 1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3056.71552541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85648375
PAW double counting = 5981.35587814 -5919.96368880
entropy T*S EENTRO = 0.01455608
eigenvalues EBANDS = -573.54256544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29485793 eV
energy without entropy = -91.30941401 energy(sigma->0) = -91.29970995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4649105E-02 (-0.1356758E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0659533 magnetization
Broyden mixing:
rms(total) = 0.15489E-01 rms(broyden)= 0.15479E-01
rms(prec ) = 0.30482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6469
2.7791 1.9101 1.9101 0.9582 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3058.11337149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76417482
PAW double counting = 5897.13276921 -5835.69204127
entropy T*S EENTRO = 0.01468678
eigenvalues EBANDS = -572.10572884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29950703 eV
energy without entropy = -91.31419382 energy(sigma->0) = -91.30440263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2850470E-02 (-0.2804135E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0648814 magnetization
Broyden mixing:
rms(total) = 0.91394E-02 rms(broyden)= 0.91387E-02
rms(prec ) = 0.18285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8064
3.7327 2.5256 2.1038 1.1534 1.1534 0.9517 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3061.12390277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87472724
PAW double counting = 5922.77461934 -5861.33599982
entropy T*S EENTRO = 0.01455061
eigenvalues EBANDS = -569.20635586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30235750 eV
energy without entropy = -91.31690812 energy(sigma->0) = -91.30720771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3767351E-02 (-0.1652824E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0632341 magnetization
Broyden mixing:
rms(total) = 0.50911E-02 rms(broyden)= 0.50886E-02
rms(prec ) = 0.94097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7456
3.7680 2.3118 2.3118 0.9435 1.1549 1.1549 1.1599 1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3062.85705664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88734403
PAW double counting = 5918.28628602 -5856.84482254
entropy T*S EENTRO = 0.01456037
eigenvalues EBANDS = -567.49243985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30612485 eV
energy without entropy = -91.32068523 energy(sigma->0) = -91.31097831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.3346221E-02 (-0.9720562E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0647785 magnetization
Broyden mixing:
rms(total) = 0.47994E-02 rms(broyden)= 0.47971E-02
rms(prec ) = 0.73228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8893
5.3163 2.5377 2.4133 1.4686 1.1041 1.1041 0.9212 1.0694 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3063.12571766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87917021
PAW double counting = 5919.74910413 -5858.30736858
entropy T*S EENTRO = 0.01480422
eigenvalues EBANDS = -567.21946714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30947107 eV
energy without entropy = -91.32427529 energy(sigma->0) = -91.31440581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1486771E-02 (-0.4150260E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0633863 magnetization
Broyden mixing:
rms(total) = 0.34340E-02 rms(broyden)= 0.34324E-02
rms(prec ) = 0.49827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
5.8510 2.7436 2.1531 2.0034 1.1352 1.1352 0.9422 0.9422 0.8876 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3063.53525087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89028300
PAW double counting = 5925.64771428 -5864.21022323
entropy T*S EENTRO = 0.01477509
eigenvalues EBANDS = -566.81825987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31095785 eV
energy without entropy = -91.32573294 energy(sigma->0) = -91.31588288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8143401E-03 (-0.1626633E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0634187 magnetization
Broyden mixing:
rms(total) = 0.11850E-02 rms(broyden)= 0.11832E-02
rms(prec ) = 0.23133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9978
6.7940 3.1896 2.5468 1.9173 1.2920 1.1723 1.1723 0.9538 0.9628 0.9876
0.9876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3063.47428904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88218448
PAW double counting = 5922.67434050 -5861.23532456
entropy T*S EENTRO = 0.01470106
eigenvalues EBANDS = -566.87338839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31177219 eV
energy without entropy = -91.32647325 energy(sigma->0) = -91.31667254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.9071458E-03 (-0.1405664E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0635079 magnetization
Broyden mixing:
rms(total) = 0.16455E-02 rms(broyden)= 0.16449E-02
rms(prec ) = 0.21562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9858
7.0804 3.4078 2.5698 2.1262 1.5878 0.9862 0.9862 1.1453 1.1453 0.9435
0.9435 0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3063.46081588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88108727
PAW double counting = 5922.55453964 -5861.11469666
entropy T*S EENTRO = 0.01464977
eigenvalues EBANDS = -566.88744722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31267933 eV
energy without entropy = -91.32732910 energy(sigma->0) = -91.31756259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2076776E-03 (-0.1934233E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0635026 magnetization
Broyden mixing:
rms(total) = 0.88024E-03 rms(broyden)= 0.88015E-03
rms(prec ) = 0.11351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9896
7.1493 3.6638 2.4967 2.4967 1.6731 1.0783 1.0783 1.1316 1.1316 1.0943
1.0943 0.9239 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3063.42824373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87891430
PAW double counting = 5921.17035193 -5859.73019789
entropy T*S EENTRO = 0.01469081
eigenvalues EBANDS = -566.91840620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31288701 eV
energy without entropy = -91.32757782 energy(sigma->0) = -91.31778395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.1253626E-03 (-0.4191047E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0634930 magnetization
Broyden mixing:
rms(total) = 0.68010E-03 rms(broyden)= 0.67918E-03
rms(prec ) = 0.87844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9960
7.4074 4.2328 2.5381 2.5381 1.8932 1.1037 1.1037 1.1384 1.1384 1.0959
0.9541 0.9541 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3063.40648200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87786514
PAW double counting = 5920.80413549 -5859.36382428
entropy T*S EENTRO = 0.01471780
eigenvalues EBANDS = -566.93942828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31301237 eV
energy without entropy = -91.32773017 energy(sigma->0) = -91.31791831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3062779E-04 (-0.4193168E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0634500 magnetization
Broyden mixing:
rms(total) = 0.27357E-03 rms(broyden)= 0.27349E-03
rms(prec ) = 0.37119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0016
7.7188 4.5708 2.7720 2.4856 1.9475 1.0799 1.0799 1.1628 1.1628 1.2196
0.9735 0.9735 1.0438 0.9534 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3063.41418564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87869511
PAW double counting = 5921.13879950 -5859.69862667
entropy T*S EENTRO = 0.01469728
eigenvalues EBANDS = -566.93242632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31304300 eV
energy without entropy = -91.32774028 energy(sigma->0) = -91.31794209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2059218E-04 (-0.3382451E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0634164 magnetization
Broyden mixing:
rms(total) = 0.12126E-03 rms(broyden)= 0.12107E-03
rms(prec ) = 0.17546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
7.8902 4.7875 2.7763 2.5891 1.9817 1.9817 1.1002 1.1002 1.1350 1.1350
0.9208 0.9208 0.9868 0.9868 0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3063.41997168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87917594
PAW double counting = 5921.28187780 -5859.84188057
entropy T*S EENTRO = 0.01469678
eigenvalues EBANDS = -566.92696562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31306359 eV
energy without entropy = -91.32776037 energy(sigma->0) = -91.31796252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1206679E-04 (-0.1535502E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0634175 magnetization
Broyden mixing:
rms(total) = 0.65490E-04 rms(broyden)= 0.65397E-04
rms(prec ) = 0.89603E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
7.9882 4.9064 2.9709 2.4469 2.4469 1.9038 1.0865 1.0865 1.1543 1.1543
0.9848 0.9848 1.0746 1.0746 0.9160 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3063.42055255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87922917
PAW double counting = 5921.34304905 -5859.90318464
entropy T*S EENTRO = 0.01469259
eigenvalues EBANDS = -566.92631304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31307566 eV
energy without entropy = -91.32776825 energy(sigma->0) = -91.31797319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1530669E-05 (-0.4241852E-07)
number of electron 49.9999979 magnetization
augmentation part 2.0634175 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.06485256
-Hartree energ DENC = -3063.42033875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87922129
PAW double counting = 5921.32473063 -5859.88486613
entropy T*S EENTRO = 0.01469132
eigenvalues EBANDS = -566.92651930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31307719 eV
energy without entropy = -91.32776851 energy(sigma->0) = -91.31797430
--------------------------------------------------------------------------------------------------------
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 -79.6961 2 -79.7197 3 -79.6907 4 -79.7329 5 -93.1155
6 -93.1441 7 -93.1281 8 -93.1634 9 -39.6799 10 -39.6678
11 -39.6495 12 -39.6189 13 -39.6776 14 -39.6966 15 -40.5750
16 -39.7117 17 -39.7037 18 -40.5644
E-fermi : -5.7000 XC(G=0): -2.5823 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3357 2.00000
2 -23.7977 2.00000
3 -23.7903 2.00000
4 -23.2391 2.00000
5 -14.2937 2.00000
6 -13.1092 2.00000
7 -13.0162 2.00000
8 -11.0729 2.00000
9 -10.3320 2.00000
10 -9.6204 2.00000
11 -9.3619 2.00000
12 -9.2881 2.00000
13 -9.1850 2.00000
14 -9.0298 2.00000
15 -8.7162 2.00000
16 -8.6443 2.00000
17 -8.1532 2.00000
18 -7.5777 2.00000
19 -7.5313 2.00000
20 -7.2361 2.00000
21 -7.0518 2.00000
22 -6.8397 2.00000
23 -6.2261 2.00127
24 -6.1407 2.00785
25 -5.8607 1.98205
26 0.1705 0.00000
27 0.3661 0.00000
28 0.5387 0.00000
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30 0.7830 0.00000
31 1.2050 0.00000
32 1.3682 0.00000
33 1.5066 0.00000
34 1.5706 0.00000
35 1.8218 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3362 2.00000
2 -23.7981 2.00000
3 -23.7908 2.00000
4 -23.2395 2.00000
5 -14.2939 2.00000
6 -13.1094 2.00000
7 -13.0167 2.00000
8 -11.0733 2.00000
9 -10.3305 2.00000
10 -9.6218 2.00000
11 -9.3622 2.00000
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14 -9.0300 2.00000
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19 -7.5326 2.00000
20 -7.2366 2.00000
21 -7.0526 2.00000
22 -6.8406 2.00000
23 -6.2265 2.00126
24 -6.1388 2.00812
25 -5.8664 1.99577
26 0.3102 0.00000
27 0.3357 0.00000
28 0.5188 0.00000
29 0.7507 0.00000
30 0.7957 0.00000
31 0.9273 0.00000
32 1.3284 0.00000
33 1.4619 0.00000
34 1.5421 0.00000
35 1.7803 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3362 2.00000
2 -23.7982 2.00000
3 -23.7907 2.00000
4 -23.2395 2.00000
5 -14.2933 2.00000
6 -13.1108 2.00000
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8 -11.0721 2.00000
9 -10.2623 2.00000
10 -9.7199 2.00000
11 -9.4887 2.00000
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13 -9.1749 2.00000
14 -8.8742 2.00000
15 -8.7147 2.00000
16 -8.6485 2.00000
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18 -7.5784 2.00000
19 -7.5320 2.00000
20 -7.2322 2.00000
21 -7.0565 2.00000
22 -6.8581 2.00000
23 -6.2256 2.00128
24 -6.1403 2.00790
25 -5.8614 1.98368
26 0.2537 0.00000
27 0.3315 0.00000
28 0.5078 0.00000
29 0.6269 0.00000
30 0.9643 0.00000
31 0.9950 0.00000
32 1.3764 0.00000
33 1.5937 0.00000
34 1.6666 0.00000
35 1.8119 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3361 2.00000
2 -23.7982 2.00000
3 -23.7908 2.00000
4 -23.2395 2.00000
5 -14.2939 2.00000
6 -13.1094 2.00000
7 -13.0165 2.00000
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10 -9.6210 2.00000
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21 -7.0513 2.00000
22 -6.8405 2.00000
23 -6.2285 2.00120
24 -6.1406 2.00786
25 -5.8626 1.98664
26 0.2435 0.00000
27 0.4976 0.00000
28 0.5145 0.00000
29 0.7106 0.00000
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31 0.8000 0.00000
32 1.3418 0.00000
33 1.4830 0.00000
34 1.6910 0.00000
35 1.8052 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3360 2.00000
2 -23.7982 2.00000
3 -23.7908 2.00000
4 -23.2396 2.00000
5 -14.2933 2.00000
6 -13.1107 2.00000
7 -13.0178 2.00000
8 -11.0721 2.00000
9 -10.2604 2.00000
10 -9.7200 2.00000
11 -9.4892 2.00000
12 -9.2740 2.00000
13 -9.1764 2.00000
14 -8.8732 2.00000
15 -8.7134 2.00000
16 -8.6491 2.00000
17 -8.1644 2.00000
18 -7.5786 2.00000
19 -7.5322 2.00000
20 -7.2320 2.00000
21 -7.0570 2.00000
22 -6.8582 2.00000
23 -6.2253 2.00129
24 -6.1379 2.00826
25 -5.8662 1.99518
26 0.3512 0.00000
27 0.3840 0.00000
28 0.5253 0.00000
29 0.6109 0.00000
30 0.9465 0.00000
31 1.0365 0.00000
32 1.3739 0.00000
33 1.4224 0.00000
34 1.5401 0.00000
35 1.6787 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3361 2.00000
2 -23.7982 2.00000
3 -23.7907 2.00000
4 -23.2395 2.00000
5 -14.2933 2.00000
6 -13.1107 2.00000
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14 -8.8740 2.00000
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17 -8.1653 2.00000
18 -7.5782 2.00000
19 -7.5317 2.00000
20 -7.2317 2.00000
21 -7.0556 2.00000
22 -6.8582 2.00000
23 -6.2272 2.00123
24 -6.1394 2.00803
25 -5.8625 1.98636
26 0.2599 0.00000
27 0.3602 0.00000
28 0.5760 0.00000
29 0.7001 0.00000
30 0.9388 0.00000
31 1.0675 0.00000
32 1.2877 0.00000
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34 1.4951 0.00000
35 1.7411 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3361 2.00000
2 -23.7982 2.00000
3 -23.7908 2.00000
4 -23.2394 2.00000
5 -14.2939 2.00000
6 -13.1094 2.00000
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8 -11.0733 2.00000
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10 -9.6218 2.00000
11 -9.3623 2.00000
12 -9.2886 2.00000
13 -9.1872 2.00000
14 -9.0306 2.00000
15 -8.7152 2.00000
16 -8.6449 2.00000
17 -8.1538 2.00000
18 -7.5789 2.00000
19 -7.5323 2.00000
20 -7.2361 2.00000
21 -7.0517 2.00000
22 -6.8405 2.00000
23 -6.2283 2.00120
24 -6.1379 2.00827
25 -5.8677 1.99856
26 0.2900 0.00000
27 0.4148 0.00000
28 0.5347 0.00000
29 0.7816 0.00000
30 0.8960 0.00000
31 0.9566 0.00000
32 1.1358 0.00000
33 1.4426 0.00000
34 1.6337 0.00000
35 1.6960 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3357 2.00000
2 -23.7978 2.00000
3 -23.7904 2.00000
4 -23.2392 2.00000
5 -14.2932 2.00000
6 -13.1105 2.00000
7 -13.0176 2.00000
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9 -10.2599 2.00000
10 -9.7196 2.00000
11 -9.4891 2.00000
12 -9.2736 2.00000
13 -9.1763 2.00000
14 -8.8729 2.00000
15 -8.7131 2.00000
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18 -7.5783 2.00000
19 -7.5314 2.00000
20 -7.2306 2.00000
21 -7.0557 2.00000
22 -6.8574 2.00000
23 -6.2265 2.00125
24 -6.1364 2.00850
25 -5.8670 1.99700
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27 0.4127 0.00000
28 0.5463 0.00000
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30 1.0725 0.00000
31 1.2054 0.00000
32 1.3408 0.00000
33 1.4577 0.00000
34 1.5331 0.00000
35 1.6887 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
13.683 -16.765 -0.035 -0.019 0.003 0.044 0.023 -0.003
-16.765 20.572 0.045 0.024 -0.003 -0.056 -0.030 0.004
-0.035 0.045 -10.246 0.013 -0.038 12.656 -0.017 0.051
-0.019 0.024 0.013 -10.250 0.062 -0.017 12.661 -0.083
0.003 -0.003 -0.038 0.062 -10.352 0.051 -0.083 12.798
0.044 -0.056 12.656 -0.017 0.051 -15.552 0.023 -0.069
0.023 -0.030 -0.017 12.661 -0.083 0.023 -15.559 0.112
-0.003 0.004 0.051 -0.083 12.798 -0.069 0.112 -15.743
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.124 0.063 -0.012 0.050 0.026 -0.005
0.577 0.140 0.114 0.059 -0.008 0.023 0.012 -0.002
0.124 0.114 2.257 -0.028 0.075 0.274 -0.018 0.052
0.063 0.059 -0.028 2.290 -0.121 -0.018 0.284 -0.085
-0.012 -0.008 0.075 -0.121 2.480 0.052 -0.085 0.422
0.050 0.023 0.274 -0.018 0.052 0.037 -0.005 0.015
0.026 0.012 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.005 -0.002 0.052 -0.085 0.422 0.015 -0.024 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 288.47913 1227.35783 -419.77419 -99.69110 -151.25200 -677.34633
Hartree 953.27305 1679.38124 430.76340 -70.28487 -94.46591 -440.87465
E(xc) -204.56913 -204.05809 -204.93388 -0.02470 -0.17797 -0.59649
Local -1818.05673 -3465.43347 -601.86219 169.12042 237.78181 1095.19398
n-local 14.70164 14.28278 15.45369 -0.06280 0.27233 0.90595
augment 7.54019 6.99370 7.99993 0.05127 0.19886 0.69829
Kinetic 748.22691 731.86165 761.89338 0.72587 7.63719 21.65541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8718782 -2.0813108 -2.9268124 -0.1658928 -0.0056881 -0.3638391
in kB -4.6012582 -3.3346290 -4.6892725 -0.2657897 -0.0091133 -0.5829347
external PRESSURE = -4.2083866 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
-----------------------------------------------------------------------------------------------
-.434E+02 0.181E+03 0.529E+02 0.445E+02 -.195E+03 -.605E+02 -.927E+00 0.143E+02 0.750E+01 0.545E-04 -.206E-03 -.126E-03
-.172E+03 -.588E+02 0.979E+02 0.184E+03 0.634E+02 -.103E+03 -.118E+02 -.436E+01 0.552E+01 0.148E-03 0.732E-04 -.155E-03
0.944E+02 0.480E+02 -.194E+03 -.941E+02 -.530E+02 0.214E+03 -.286E+00 0.467E+01 -.199E+02 -.268E-03 0.678E-04 0.106E-03
0.128E+03 -.134E+03 0.783E+02 -.145E+03 0.138E+03 -.929E+02 0.170E+02 -.363E+01 0.145E+02 0.115E-03 0.189E-03 0.373E-04
0.106E+03 0.143E+03 -.260E+02 -.109E+03 -.146E+03 0.262E+02 0.219E+01 0.279E+01 -.103E+00 0.982E-04 -.277E-03 -.167E-03
-.166E+03 0.850E+02 0.408E+02 0.169E+03 -.863E+02 -.412E+02 -.337E+01 0.118E+01 0.376E+00 -.171E-03 0.258E-03 -.505E-04
0.103E+03 -.105E+03 -.127E+03 -.105E+03 0.106E+03 0.129E+03 0.106E+01 -.158E+01 -.180E+01 -.623E-04 0.293E-03 0.115E-03
-.603E+02 -.156E+03 0.849E+02 0.610E+02 0.159E+03 -.857E+02 -.615E+00 -.322E+01 0.703E+00 0.197E-03 -.203E-03 -.452E-04
0.694E+01 0.385E+02 -.356E+02 -.681E+01 -.409E+02 0.379E+02 -.140E+00 0.239E+01 -.221E+01 -.803E-05 -.374E-04 -.604E-05
0.433E+02 0.199E+02 0.276E+02 -.457E+02 -.203E+02 -.297E+02 0.233E+01 0.421E+00 0.212E+01 0.155E-04 -.129E-04 0.113E-04
-.277E+02 0.243E+02 0.418E+02 0.287E+02 -.256E+02 -.446E+02 -.102E+01 0.129E+01 0.274E+01 -.151E-04 0.132E-04 -.281E-05
-.444E+02 0.117E+02 -.278E+02 0.466E+02 -.120E+02 0.300E+02 -.218E+01 0.237E+00 -.228E+01 -.168E-04 0.208E-04 -.114E-04
0.501E+02 -.173E+02 -.115E+02 -.532E+02 0.180E+02 0.115E+02 0.312E+01 -.644E+00 0.337E-01 0.229E-04 0.179E-05 0.307E-04
-.101E+02 -.282E+02 -.466E+02 0.116E+02 0.297E+02 0.489E+02 -.154E+01 -.143E+01 -.235E+01 -.150E-04 0.278E-04 0.192E-04
0.192E+00 -.657E+01 0.174E+02 0.170E+01 0.988E+01 -.208E+02 -.187E+01 -.335E+01 0.330E+01 0.412E-05 -.293E-04 0.398E-04
0.190E+01 -.249E+02 0.490E+02 -.245E+01 0.258E+02 -.520E+02 0.541E+00 -.944E+00 0.302E+01 0.190E-04 0.136E-05 0.349E-05
-.303E+02 -.402E+02 -.145E+02 0.319E+02 0.424E+02 0.162E+02 -.158E+01 -.221E+01 -.167E+01 -.355E-04 -.127E-04 -.229E-04
0.165E+02 0.100E+02 -.144E+02 -.184E+02 -.135E+02 0.177E+02 0.188E+01 0.337E+01 -.330E+01 0.407E-04 0.355E-04 -.150E-04
-----------------------------------------------------------------------------------------------
-.277E+01 -.935E+01 -.624E+01 0.178E-13 0.213E-13 -.213E-13 0.275E+01 0.932E+01 0.623E+01 0.122E-03 0.202E-03 -.240E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77200 2.16010 5.00887 0.200363 0.014693 -0.092836
5.85444 4.53755 4.28987 -0.018415 0.223825 -0.043703
3.13425 3.52612 6.67155 0.002725 -0.243249 -0.021433
3.50340 5.62419 5.01731 0.009117 0.103702 -0.009902
3.36202 2.11815 5.84403 0.008719 0.177890 0.083192
6.14062 2.94846 4.54635 -0.048988 -0.123617 0.043324
2.91153 5.13563 6.47374 -0.150252 0.143746 0.044894
4.96112 5.91616 4.31160 0.073917 -0.146891 -0.089808
3.42358 1.03477 6.84779 -0.001888 -0.024686 0.076010
2.26723 1.92119 4.85597 -0.042776 -0.021176 0.018003
6.61462 2.34606 3.27267 -0.028795 -0.025313 0.015908
7.16518 2.83343 5.62157 -0.018531 -0.020725 0.001103
1.45489 5.43934 6.46494 0.037795 0.016115 0.045213
3.64170 5.81920 7.58147 -0.053236 0.011059 -0.043233
3.38131 9.28171 5.00538 0.020403 -0.037718 -0.078388
4.71039 6.35484 2.91377 -0.011281 -0.008386 0.025282
5.69776 6.94480 5.09179 0.041933 0.012710 0.024853
3.10481 8.78347 5.49192 -0.020810 -0.051977 0.001521
-----------------------------------------------------------------------------------
total drift: -0.018685 -0.024342 -0.014834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3130771887 eV
energy without entropy= -91.3277685101 energy(sigma->0) = -91.31797430
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.217
2 1.232 2.984 0.004 4.221
3 1.237 2.973 0.005 4.216
4 1.239 2.967 0.006 4.212
5 0.674 0.957 0.307 1.937
6 0.670 0.954 0.310 1.934
7 0.674 0.961 0.307 1.943
8 0.673 0.956 0.305 1.934
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 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.395
User time (sec): 157.567
System time (sec): 0.828
Elapsed time (sec): 158.531
Maximum memory used (kb): 890792.
Average memory used (kb): N/A
Minor page faults: 144494
Major page faults: 0
Voluntary context switches: 2769