iterations/neb0_image08_iter95_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 00:54:33
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 0.472 0.219 0.490- 5 1.64 6 1.65
2 0.561 0.460 0.400- 8 1.64 6 1.64
3 0.329 0.352 0.678- 7 1.65 5 1.65
4 0.369 0.584 0.544- 8 1.65 7 1.65
5 0.333 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.514 0.676- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.099 0.663- 5 1.48
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.244 0.325- 6 1.48
12 0.698 0.314 0.560- 6 1.49
13 0.152 0.538 0.666- 7 1.49
14 0.356 0.570 0.801- 7 1.49
15 0.333 0.847 0.418- 18 0.74
16 0.473 0.684 0.332- 8 1.48
17 0.609 0.671 0.537- 8 1.49
18 0.309 0.816 0.482- 15 0.74
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)
0.471539120 0.218911190 0.489714680
0.560900520 0.459713410 0.400198920
0.328721830 0.351734470 0.678372770
0.368858360 0.584366310 0.544283330
0.332746470 0.220975930 0.577922110
0.603003380 0.307067190 0.444690450
0.298662530 0.513745260 0.675887540
0.504774530 0.604585640 0.453536440
0.329650140 0.099330730 0.663007320
0.217540900 0.226817140 0.483193660
0.663383310 0.244062880 0.324989280
0.697552520 0.313917570 0.559809520
0.152272530 0.538183530 0.665866230
0.356398540 0.570470580 0.800521030
0.332774410 0.847406820 0.418278280
0.473431380 0.683582170 0.331862370
0.608859450 0.671374410 0.537281050
0.309016210 0.816272750 0.481642970
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)
0.47153912 0.21891119 0.48971468
0.56090052 0.45971341 0.40019892
0.32872183 0.35173447 0.67837277
0.36885836 0.58436631 0.54428333
0.33274647 0.22097593 0.57792211
0.60300338 0.30706719 0.44469045
0.29866253 0.51374526 0.67588754
0.50477453 0.60458564 0.45353644
0.32965014 0.09933073 0.66300732
0.21754090 0.22681714 0.48319366
0.66338331 0.24406288 0.32498928
0.69755252 0.31391757 0.55980952
0.15227253 0.53818353 0.66586623
0.35639854 0.57047058 0.80052103
0.33277441 0.84740682 0.41827828
0.47343138 0.68358217 0.33186237
0.60885945 0.67137441 0.53728105
0.30901621 0.81627275 0.48164297
position of ions in cartesian coordinates (Angst):
4.71539120 2.18911190 4.89714680
5.60900520 4.59713410 4.00198920
3.28721830 3.51734470 6.78372770
3.68858360 5.84366310 5.44283330
3.32746470 2.20975930 5.77922110
6.03003380 3.07067190 4.44690450
2.98662530 5.13745260 6.75887540
5.04774530 6.04585640 4.53536440
3.29650140 0.99330730 6.63007320
2.17540900 2.26817140 4.83193660
6.63383310 2.44062880 3.24989280
6.97552520 3.13917570 5.59809520
1.52272530 5.38183530 6.65866230
3.56398540 5.70470580 8.00521030
3.32774410 8.47406820 4.18278280
4.73431380 6.83582170 3.31862370
6.08859450 6.71374410 5.37281050
3.09016210 8.16272750 4.81642970
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1357
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) : 0.3751870E+03 (-0.1427789E+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 = 1087.27019230
-Hartree energ DENC = -2879.01703717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15553367
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00601179
eigenvalues EBANDS = -265.95252830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.18699028 eV
energy without entropy = 375.18097849 energy(sigma->0) = 375.18498635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3716677E+03 (-0.3584986E+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 = 1087.27019230
-Hartree energ DENC = -2879.01703717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15553367
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00452790
eigenvalues EBANDS = -637.61873190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.51930279 eV
energy without entropy = 3.51477489 energy(sigma->0) = 3.51779349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002393E+03 (-0.9989711E+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 = 1087.27019230
-Hartree energ DENC = -2879.01703717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15553367
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01518345
eigenvalues EBANDS = -737.86867085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71998060 eV
energy without entropy = -96.73516406 energy(sigma->0) = -96.72504176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4388414E+01 (-0.4378121E+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 = 1087.27019230
-Hartree energ DENC = -2879.01703717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15553367
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01993669
eigenvalues EBANDS = -742.26183853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10839504 eV
energy without entropy = -101.12833173 energy(sigma->0) = -101.11504061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8729946E-01 (-0.8726188E-01)
number of electron 50.0000248 magnetization
augmentation part 2.6941121 magnetization
Broyden mixing:
rms(total) = 0.22626E+01 rms(broyden)= 0.22618E+01
rms(prec ) = 0.27653E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -2879.01703717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15553367
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01954785
eigenvalues EBANDS = -742.34874915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19569450 eV
energy without entropy = -101.21524236 energy(sigma->0) = -101.20221045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8601773E+01 (-0.3076614E+01)
number of electron 50.0000208 magnetization
augmentation part 2.1248572 magnetization
Broyden mixing:
rms(total) = 0.11851E+01 rms(broyden)= 0.11847E+01
rms(prec ) = 0.13177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -2980.54745818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95361952
PAW double counting = 3147.38254739 -3085.76081017
entropy T*S EENTRO = 0.01850526
eigenvalues EBANDS = -637.54566877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59392146 eV
energy without entropy = -92.61242672 energy(sigma->0) = -92.60008988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8646010E+00 (-0.1679499E+00)
number of electron 50.0000204 magnetization
augmentation part 2.0398737 magnetization
Broyden mixing:
rms(total) = 0.48028E+00 rms(broyden)= 0.48022E+00
rms(prec ) = 0.58488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1118 1.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3006.77762572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10865337
PAW double counting = 4846.19517152 -4784.69245457
entropy T*S EENTRO = 0.01606113
eigenvalues EBANDS = -612.48446972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72932051 eV
energy without entropy = -91.74538163 energy(sigma->0) = -91.73467421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3796971E+00 (-0.5617529E-01)
number of electron 50.0000205 magnetization
augmentation part 2.0592110 magnetization
Broyden mixing:
rms(total) = 0.16169E+00 rms(broyden)= 0.16167E+00
rms(prec ) = 0.22125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.1883 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3022.54687136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41418947
PAW double counting = 5613.39984264 -5551.90683159
entropy T*S EENTRO = 0.01454531
eigenvalues EBANDS = -597.62984138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34962342 eV
energy without entropy = -91.36416873 energy(sigma->0) = -91.35447186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8209413E-01 (-0.1292063E-01)
number of electron 50.0000205 magnetization
augmentation part 2.0611205 magnetization
Broyden mixing:
rms(total) = 0.42597E-01 rms(broyden)= 0.42575E-01
rms(prec ) = 0.86286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5902
2.4594 1.0954 1.0954 1.7107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3038.29948060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40716657
PAW double counting = 5909.42017056 -5847.98020880
entropy T*S EENTRO = 0.01442065
eigenvalues EBANDS = -582.73494117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26752930 eV
energy without entropy = -91.28194995 energy(sigma->0) = -91.27233618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9276978E-02 (-0.4635874E-02)
number of electron 50.0000205 magnetization
augmentation part 2.0504560 magnetization
Broyden mixing:
rms(total) = 0.30554E-01 rms(broyden)= 0.30542E-01
rms(prec ) = 0.53548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
2.5001 2.5001 0.9485 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3048.47033381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80802782
PAW double counting = 5924.03064821 -5862.60600407
entropy T*S EENTRO = 0.01473358
eigenvalues EBANDS = -572.94066755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25825232 eV
energy without entropy = -91.27298590 energy(sigma->0) = -91.26316351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4650682E-02 (-0.1360363E-02)
number of electron 50.0000205 magnetization
augmentation part 2.0580142 magnetization
Broyden mixing:
rms(total) = 0.15538E-01 rms(broyden)= 0.15530E-01
rms(prec ) = 0.30432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6640
2.7865 1.9708 1.9708 0.9474 1.1543 1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3049.67707480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70428798
PAW double counting = 5834.93694554 -5773.46395445
entropy T*S EENTRO = 0.01468130
eigenvalues EBANDS = -571.68313206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26290300 eV
energy without entropy = -91.27758430 energy(sigma->0) = -91.26779677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2857527E-02 (-0.2962650E-03)
number of electron 50.0000205 magnetization
augmentation part 2.0585005 magnetization
Broyden mixing:
rms(total) = 0.11849E-01 rms(broyden)= 0.11848E-01
rms(prec ) = 0.20054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7778
3.6075 2.5758 1.9708 1.0035 1.0035 1.1418 1.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3052.58620708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80482538
PAW double counting = 5857.17302958 -5795.69759952
entropy T*S EENTRO = 0.01460816
eigenvalues EBANDS = -568.87976055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26576053 eV
energy without entropy = -91.28036869 energy(sigma->0) = -91.27062991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3606650E-02 (-0.1522858E-03)
number of electron 50.0000205 magnetization
augmentation part 2.0559574 magnetization
Broyden mixing:
rms(total) = 0.46708E-02 rms(broyden)= 0.46674E-02
rms(prec ) = 0.92012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
4.1752 2.4865 2.2100 0.9419 1.1937 1.1937 1.1729 1.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3054.22204513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82241985
PAW double counting = 5858.04178452 -5796.56762081
entropy T*S EENTRO = 0.01465678
eigenvalues EBANDS = -567.26390588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26936718 eV
energy without entropy = -91.28402396 energy(sigma->0) = -91.27425277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3160585E-02 (-0.6733110E-04)
number of electron 50.0000205 magnetization
augmentation part 2.0551815 magnetization
Broyden mixing:
rms(total) = 0.36125E-02 rms(broyden)= 0.36101E-02
rms(prec ) = 0.59835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9067
5.4106 2.6506 2.3827 1.5433 0.9034 1.0730 1.0730 1.0618 1.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3054.90145525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83410657
PAW double counting = 5865.19781837 -5803.72521645
entropy T*S EENTRO = 0.01472228
eigenvalues EBANDS = -566.59784678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27252776 eV
energy without entropy = -91.28725005 energy(sigma->0) = -91.27743519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1789893E-02 (-0.1834897E-04)
number of electron 50.0000205 magnetization
augmentation part 2.0546353 magnetization
Broyden mixing:
rms(total) = 0.40454E-02 rms(broyden)= 0.40449E-02
rms(prec ) = 0.54523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
6.1104 2.7747 2.3552 1.9029 1.1785 1.1785 0.9421 0.9421 1.0945 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3055.16024553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83945699
PAW double counting = 5867.96326526 -5806.49264238
entropy T*S EENTRO = 0.01470032
eigenvalues EBANDS = -566.34419582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27431766 eV
energy without entropy = -91.28901798 energy(sigma->0) = -91.27921776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1294744E-02 (-0.3645585E-04)
number of electron 50.0000205 magnetization
augmentation part 2.0559940 magnetization
Broyden mixing:
rms(total) = 0.17507E-02 rms(broyden)= 0.17477E-02
rms(prec ) = 0.25622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0007
6.8776 3.1793 2.5382 1.9640 1.1569 1.1569 1.2002 0.9451 0.9678 1.0110
1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3054.96204381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82277682
PAW double counting = 5859.41026053 -5797.93633953
entropy T*S EENTRO = 0.01466262
eigenvalues EBANDS = -566.53027253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27561240 eV
energy without entropy = -91.29027502 energy(sigma->0) = -91.28049994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4110216E-03 (-0.5945116E-05)
number of electron 50.0000205 magnetization
augmentation part 2.0561150 magnetization
Broyden mixing:
rms(total) = 0.14734E-02 rms(broyden)= 0.14731E-02
rms(prec ) = 0.18919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9579
6.9853 3.2621 2.5527 2.1299 1.5094 1.0644 1.0644 1.1191 1.1191 0.9128
0.9128 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3054.96408092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82234878
PAW double counting = 5860.01897016 -5798.54545152
entropy T*S EENTRO = 0.01468854
eigenvalues EBANDS = -566.52784196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27602342 eV
energy without entropy = -91.29071196 energy(sigma->0) = -91.28091960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.2426359E-03 (-0.4246089E-05)
number of electron 50.0000205 magnetization
augmentation part 2.0559918 magnetization
Broyden mixing:
rms(total) = 0.11725E-02 rms(broyden)= 0.11720E-02
rms(prec ) = 0.14582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.3258 4.0693 2.5772 2.4722 1.7820 1.1534 1.1534 1.0620 1.0620 0.9143
0.9143 0.9063 0.9063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3054.93446593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82082817
PAW double counting = 5859.89468341 -5798.42119817
entropy T*S EENTRO = 0.01469750
eigenvalues EBANDS = -566.55615454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27626606 eV
energy without entropy = -91.29096355 energy(sigma->0) = -91.28116522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.9754738E-04 (-0.1167628E-05)
number of electron 50.0000205 magnetization
augmentation part 2.0558064 magnetization
Broyden mixing:
rms(total) = 0.54818E-03 rms(broyden)= 0.54803E-03
rms(prec ) = 0.70735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
7.5435 4.2667 2.6854 2.3571 1.8898 1.0061 1.0061 1.1516 1.1516 1.0750
1.0750 0.9230 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3054.94059974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82161764
PAW double counting = 5860.82463844 -5799.35152703
entropy T*S EENTRO = 0.01469214
eigenvalues EBANDS = -566.55052856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27636360 eV
energy without entropy = -91.29105575 energy(sigma->0) = -91.28126098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3009843E-04 (-0.9641526E-06)
number of electron 50.0000205 magnetization
augmentation part 2.0557125 magnetization
Broyden mixing:
rms(total) = 0.18504E-03 rms(broyden)= 0.18427E-03
rms(prec ) = 0.27190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0292
7.7647 4.5613 2.6893 2.6893 1.7837 1.7837 0.9715 0.9715 1.1594 1.1594
1.1087 1.1087 0.9217 0.9217 0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3054.94856420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82235015
PAW double counting = 5861.14062128 -5799.66759233
entropy T*S EENTRO = 0.01468420
eigenvalues EBANDS = -566.54323630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27639370 eV
energy without entropy = -91.29107790 energy(sigma->0) = -91.28128844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2847134E-04 (-0.5021118E-06)
number of electron 50.0000205 magnetization
augmentation part 2.0557197 magnetization
Broyden mixing:
rms(total) = 0.30089E-03 rms(broyden)= 0.30082E-03
rms(prec ) = 0.38010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9979
7.8876 4.8240 2.7491 2.7491 1.9330 1.9330 0.9818 0.9818 1.1477 1.1477
1.0813 1.0813 0.9268 0.9268 0.8079 0.8079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3054.94087972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82197066
PAW double counting = 5861.16269694 -5799.68965432
entropy T*S EENTRO = 0.01468368
eigenvalues EBANDS = -566.55058292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27642217 eV
energy without entropy = -91.29110586 energy(sigma->0) = -91.28131673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3801131E-05 (-0.7847520E-07)
number of electron 50.0000205 magnetization
augmentation part 2.0557197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.27019230
-Hartree energ DENC = -3054.94321327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82210003
PAW double counting = 5861.28314656 -5799.81012430
entropy T*S EENTRO = 0.01468558
eigenvalues EBANDS = -566.54836407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27642597 eV
energy without entropy = -91.29111156 energy(sigma->0) = -91.28132117
--------------------------------------------------------------------------------------------------------
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 -79.6878 2 -79.6814 3 -79.7488 4 -79.7490 5 -93.1575
6 -93.1228 7 -93.2057 8 -93.1344 9 -39.7007 10 -39.6674
11 -39.6940 12 -39.6488 13 -39.7438 14 -39.7385 15 -40.3906
16 -39.6665 17 -39.6433 18 -40.4161
E-fermi : -5.7414 XC(G=0): -2.5868 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3180 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
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-16.761 20.567 0.054 0.026 -0.005 -0.068 -0.033 0.006
-0.043 0.054 -10.250 0.012 -0.038 12.662 -0.016 0.051
-0.021 0.026 0.012 -10.252 0.062 -0.016 12.664 -0.083
0.004 -0.005 -0.038 0.062 -10.345 0.051 -0.083 12.788
0.054 -0.068 12.662 -0.016 0.051 -15.560 0.021 -0.068
0.026 -0.033 -0.016 12.664 -0.083 0.021 -15.563 0.112
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total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.149 0.071 -0.013 0.060 0.029 -0.005
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0.149 0.139 2.264 -0.028 0.075 0.280 -0.017 0.052
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-0.005 -0.002 0.052 -0.085 0.411 0.015 -0.024 0.077
------------------------ 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 78.94725 1229.84695 -221.52612 -63.77933 -54.36439 -724.61190
Hartree 789.18276 1685.31613 580.44481 -50.72504 -37.85811 -470.24348
E(xc) -204.59187 -204.00585 -204.69449 -0.04365 -0.10035 -0.64919
Local -1448.45035 -3475.94949 -943.82284 114.81836 88.94940 1170.13896
n-local 15.00609 14.52736 15.20803 -0.06549 0.25891 0.71177
augment 7.60986 6.94562 7.79186 0.00317 0.05778 0.78213
Kinetic 751.76243 733.63713 755.55997 -0.80063 3.26845 23.89929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0007922 -2.1490826 -3.5057226 -0.5926072 0.2117019 0.0275856
in kB -4.8078012 -3.4432114 -5.6167893 -0.9494619 0.3391839 0.0441971
external PRESSURE = -4.6226006 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
-----------------------------------------------------------------------------------------------
-.360E+02 0.190E+03 0.644E+02 0.374E+02 -.208E+03 -.728E+02 -.146E+01 0.175E+02 0.846E+01 -.332E-04 0.376E-03 0.339E-03
-.120E+03 -.434E+02 0.169E+03 0.123E+03 0.447E+02 -.189E+03 -.276E+01 -.145E+01 0.198E+02 0.218E-03 0.280E-03 -.740E-03
0.689E+02 0.637E+02 -.195E+03 -.638E+02 -.699E+02 0.215E+03 -.514E+01 0.629E+01 -.201E+02 0.585E-05 -.616E-04 0.751E-03
0.949E+02 -.150E+03 0.112E+02 -.108E+03 0.160E+03 -.189E+02 0.130E+02 -.968E+01 0.786E+01 -.897E-04 0.209E-03 0.364E-04
0.118E+03 0.139E+03 -.127E+02 -.121E+03 -.142E+03 0.125E+02 0.260E+01 0.214E+01 0.194E+00 -.106E-02 0.478E-03 0.117E-02
-.169E+03 0.767E+02 0.374E+02 0.172E+03 -.774E+02 -.373E+02 -.345E+01 0.776E+00 -.343E-01 0.804E-03 0.127E-02 -.538E-03
0.107E+03 -.865E+02 -.134E+03 -.109E+03 0.880E+02 0.136E+03 0.184E+01 -.147E+01 -.261E+01 0.249E-03 -.442E-03 -.536E-04
-.770E+02 -.154E+03 0.556E+02 0.791E+02 0.156E+03 -.565E+02 -.205E+01 -.272E+01 0.891E+00 -.221E-04 -.503E-03 -.905E-04
0.109E+02 0.418E+02 -.285E+02 -.109E+02 -.444E+02 0.304E+02 0.602E-01 0.263E+01 -.184E+01 -.788E-04 -.637E-04 0.102E-03
0.457E+02 0.143E+02 0.274E+02 -.481E+02 -.142E+02 -.294E+02 0.242E+01 -.110E+00 0.200E+01 -.116E-03 0.829E-05 0.279E-04
-.313E+02 0.246E+02 0.392E+02 0.326E+02 -.260E+02 -.418E+02 -.132E+01 0.136E+01 0.263E+01 0.866E-04 0.193E-04 -.116E-03
-.454E+02 0.732E+01 -.295E+02 0.474E+02 -.719E+01 0.319E+02 -.199E+01 -.138E+00 -.242E+01 0.104E-03 0.662E-04 0.602E-04
0.513E+02 -.147E+02 -.103E+02 -.544E+02 0.153E+02 0.100E+02 0.314E+01 -.526E+00 0.215E+00 -.403E-04 -.117E-04 0.491E-04
-.630E+01 -.237E+02 -.488E+02 0.755E+01 0.249E+02 0.515E+02 -.124E+01 -.121E+01 -.269E+01 0.229E-04 0.142E-04 0.622E-04
0.411E+01 -.207E+02 0.279E+02 -.248E+01 0.230E+02 -.324E+02 -.162E+01 -.214E+01 0.439E+01 0.265E-04 0.917E-06 0.367E-04
0.889E+00 -.320E+02 0.431E+02 -.159E+01 0.336E+02 -.457E+02 0.666E+00 -.171E+01 0.266E+01 0.269E-04 0.258E-04 -.550E-04
-.397E+02 -.324E+02 -.193E+02 0.418E+02 0.338E+02 0.210E+02 -.218E+01 -.141E+01 -.175E+01 -.205E-05 0.104E-04 0.119E-04
0.205E+02 -.110E+02 -.108E+02 -.223E+02 0.883E+01 0.153E+02 0.167E+01 0.218E+01 -.437E+01 0.389E-04 0.975E-05 0.302E-04
-----------------------------------------------------------------------------------------------
-.212E+01 -.103E+02 -.133E+02 0.142E-13 -.711E-14 0.746E-13 0.213E+01 0.103E+02 0.133E+02 0.145E-03 0.169E-02 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71539 2.18911 4.89715 0.024366 0.057433 -0.013477
5.60901 4.59713 4.00199 0.006387 -0.074154 0.084012
3.28722 3.51734 6.78373 -0.022954 0.040323 -0.048980
3.68858 5.84366 5.44283 -0.043082 -0.124985 0.099125
3.32746 2.20976 5.77922 0.018408 -0.047630 -0.031378
6.03003 3.07067 4.44690 -0.028801 0.012030 -0.006555
2.98663 5.13745 6.75888 0.087095 0.039056 -0.121257
5.04775 6.04586 4.53536 0.099733 0.022946 -0.033598
3.29650 0.99331 6.63007 -0.007685 0.006415 -0.010248
2.17541 2.26817 4.83194 0.022816 -0.008258 0.041172
6.63383 2.44063 3.24989 0.009559 -0.097789 0.007467
6.97553 3.13918 5.59810 0.015217 -0.009318 -0.013085
1.52273 5.38184 6.65866 0.011827 -0.003984 -0.012439
3.56399 5.70471 8.00521 0.005599 0.007852 0.006516
3.32774 8.47407 4.18278 -0.000295 0.221293 -0.154609
4.73431 6.83582 3.31862 -0.033772 -0.052320 0.060110
6.08859 6.71374 5.37281 -0.030204 -0.028786 -0.012546
3.09016 8.16273 4.81643 -0.134213 0.039877 0.159769
-----------------------------------------------------------------------------------
total drift: 0.008297 0.006399 0.012892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2764259744 eV
energy without entropy= -91.2911115576 energy(sigma->0) = -91.28132117
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.972 0.005 4.213
2 1.237 2.972 0.005 4.214
3 1.238 2.966 0.005 4.210
4 1.235 2.972 0.005 4.212
5 0.673 0.954 0.302 1.929
6 0.672 0.956 0.305 1.933
7 0.673 0.953 0.301 1.927
8 0.673 0.955 0.304 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 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 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 158.639
User time (sec): 157.831
System time (sec): 0.808
Elapsed time (sec): 158.782
Maximum memory used (kb): 896464.
Average memory used (kb): N/A
Minor page faults: 171647
Major page faults: 0
Voluntary context switches: 2205