iterations/neb0_image08_iter102_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 01:14:08
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 0.471 0.220 0.490- 6 1.64 5 1.64
2 0.562 0.460 0.401- 8 1.64 6 1.64
3 0.328 0.351 0.678- 7 1.65 5 1.65
4 0.370 0.583 0.545- 7 1.64 8 1.65
5 0.332 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 1.64
7 0.299 0.513 0.676- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.505 0.604 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.329 0.099 0.662- 5 1.48
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.243 0.325- 6 1.48
12 0.698 0.314 0.560- 6 1.49
13 0.153 0.539 0.666- 7 1.49
14 0.357 0.570 0.801- 7 1.49
15 0.333 0.851 0.419- 18 0.76
16 0.474 0.683 0.332- 8 1.48
17 0.609 0.672 0.536- 8 1.49
18 0.305 0.816 0.481- 15 0.76
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)
0.471406180 0.219879110 0.489823700
0.562284290 0.459717560 0.401374570
0.327961650 0.351184460 0.677896190
0.370103960 0.582786140 0.544949180
0.332422300 0.220642360 0.577659750
0.603019210 0.306938630 0.444917150
0.299173500 0.513206800 0.675829120
0.505479880 0.604393500 0.453403410
0.329203390 0.099193290 0.662200290
0.217678430 0.227339440 0.483342760
0.663305430 0.243227600 0.325284650
0.697930680 0.313904730 0.559617200
0.152671820 0.538638660 0.665828990
0.356638120 0.570140470 0.800822240
0.332931720 0.850767830 0.419124280
0.473674370 0.682798300 0.332082940
0.608730310 0.671919670 0.536384050
0.305470910 0.815839420 0.480517500
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)
0.47140618 0.21987911 0.48982370
0.56228429 0.45971756 0.40137457
0.32796165 0.35118446 0.67789619
0.37010396 0.58278614 0.54494918
0.33242230 0.22064236 0.57765975
0.60301921 0.30693863 0.44491715
0.29917350 0.51320680 0.67582912
0.50547988 0.60439350 0.45340341
0.32920339 0.09919329 0.66220029
0.21767843 0.22733944 0.48334276
0.66330543 0.24322760 0.32528465
0.69793068 0.31390473 0.55961720
0.15267182 0.53863866 0.66582899
0.35663812 0.57014047 0.80082224
0.33293172 0.85076783 0.41912428
0.47367437 0.68279830 0.33208294
0.60873031 0.67191967 0.53638405
0.30547091 0.81583942 0.48051750
position of ions in cartesian coordinates (Angst):
4.71406180 2.19879110 4.89823700
5.62284290 4.59717560 4.01374570
3.27961650 3.51184460 6.77896190
3.70103960 5.82786140 5.44949180
3.32422300 2.20642360 5.77659750
6.03019210 3.06938630 4.44917150
2.99173500 5.13206800 6.75829120
5.05479880 6.04393500 4.53403410
3.29203390 0.99193290 6.62200290
2.17678430 2.27339440 4.83342760
6.63305430 2.43227600 3.25284650
6.97930680 3.13904730 5.59617200
1.52671820 5.38638660 6.65828990
3.56638120 5.70140470 8.00822240
3.32931720 8.50767830 4.19124280
4.73674370 6.82798300 3.32082940
6.08730310 6.71919670 5.36384050
3.05470910 8.15839420 4.80517500
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4064 (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) : 0.3758372E+03 (-0.1428162E+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 = 1093.44225358
-Hartree energ DENC = -2884.18055652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19697257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00645660
eigenvalues EBANDS = -266.35272994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.83721428 eV
energy without entropy = 375.83075768 energy(sigma->0) = 375.83506208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3723027E+03 (-0.3592289E+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 = 1093.44225358
-Hartree energ DENC = -2884.18055652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19697257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00463596
eigenvalues EBANDS = -638.65359936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53452422 eV
energy without entropy = 3.52988826 energy(sigma->0) = 3.53297890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003042E+03 (-0.9996424E+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 = 1093.44225358
-Hartree energ DENC = -2884.18055652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19697257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01533039
eigenvalues EBANDS = -738.96844582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76962781 eV
energy without entropy = -96.78495820 energy(sigma->0) = -96.77473794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4375801E+01 (-0.4365729E+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 = 1093.44225358
-Hartree energ DENC = -2884.18055652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19697257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02001560
eigenvalues EBANDS = -743.34893168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14542846 eV
energy without entropy = -101.16544406 energy(sigma->0) = -101.15210032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8708792E-01 (-0.8705018E-01)
number of electron 50.0000209 magnetization
augmentation part 2.6975616 magnetization
Broyden mixing:
rms(total) = 0.22718E+01 rms(broyden)= 0.22709E+01
rms(prec ) = 0.27735E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -2884.18055652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19697257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01965187
eigenvalues EBANDS = -743.43565587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23251638 eV
energy without entropy = -101.25216825 energy(sigma->0) = -101.23906700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8629514E+01 (-0.3077484E+01)
number of electron 50.0000175 magnetization
augmentation part 2.1301606 magnetization
Broyden mixing:
rms(total) = 0.11892E+01 rms(broyden)= 0.11888E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
1.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -2986.00750088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00412700
PAW double counting = 3162.24676095 -3100.63713531
entropy T*S EENTRO = 0.01910842
eigenvalues EBANDS = -638.30576736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60300241 eV
energy without entropy = -92.62211083 energy(sigma->0) = -92.60937188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8659773E+00 (-0.1695235E+00)
number of electron 50.0000172 magnetization
augmentation part 2.0434579 magnetization
Broyden mixing:
rms(total) = 0.48057E+00 rms(broyden)= 0.48051E+00
rms(prec ) = 0.58483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.1155 1.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3012.65434820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18201938
PAW double counting = 4888.28080702 -4826.80015408
entropy T*S EENTRO = 0.01651454
eigenvalues EBANDS = -612.83926857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73702514 eV
energy without entropy = -91.75353968 energy(sigma->0) = -91.74252999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3790319E+00 (-0.5563866E-01)
number of electron 50.0000173 magnetization
augmentation part 2.0631573 magnetization
Broyden mixing:
rms(total) = 0.16195E+00 rms(broyden)= 0.16193E+00
rms(prec ) = 0.22146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
2.1913 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3028.36909724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48068043
PAW double counting = 5662.75407140 -5601.28415047
entropy T*S EENTRO = 0.01485834
eigenvalues EBANDS = -598.03176049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35799326 eV
energy without entropy = -91.37285160 energy(sigma->0) = -91.36294604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8228420E-01 (-0.1302579E-01)
number of electron 50.0000173 magnetization
augmentation part 2.0652603 magnetization
Broyden mixing:
rms(total) = 0.42358E-01 rms(broyden)= 0.42336E-01
rms(prec ) = 0.86075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
2.4570 1.0977 1.0977 1.7064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3044.15609267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47647491
PAW double counting = 5966.22613933 -5904.80999720
entropy T*S EENTRO = 0.01470014
eigenvalues EBANDS = -583.10433833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27570906 eV
energy without entropy = -91.29040920 energy(sigma->0) = -91.28060911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9112712E-02 (-0.4646753E-02)
number of electron 50.0000172 magnetization
augmentation part 2.0545138 magnetization
Broyden mixing:
rms(total) = 0.30647E-01 rms(broyden)= 0.30634E-01
rms(prec ) = 0.53566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
2.4952 2.4952 0.9473 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3054.33445614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87675673
PAW double counting = 5982.14660987 -5920.74608125
entropy T*S EENTRO = 0.01499648
eigenvalues EBANDS = -573.30182681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26659635 eV
energy without entropy = -91.28159283 energy(sigma->0) = -91.27159518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4577318E-02 (-0.1338385E-02)
number of electron 50.0000173 magnetization
augmentation part 2.0618187 magnetization
Broyden mixing:
rms(total) = 0.14946E-01 rms(broyden)= 0.14939E-01
rms(prec ) = 0.30084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
2.7912 1.9605 1.9605 0.9480 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3055.54110314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77557921
PAW double counting = 5894.40550755 -5832.95704988
entropy T*S EENTRO = 0.01492751
eigenvalues EBANDS = -572.04643969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27117367 eV
energy without entropy = -91.28610118 energy(sigma->0) = -91.27614951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.2983865E-02 (-0.3021048E-03)
number of electron 50.0000173 magnetization
augmentation part 2.0625600 magnetization
Broyden mixing:
rms(total) = 0.11913E-01 rms(broyden)= 0.11912E-01
rms(prec ) = 0.20087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7634
3.5400 2.5732 1.9463 1.0029 1.0029 1.1392 1.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3058.44797508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87386724
PAW double counting = 5915.44795581 -5853.99631041
entropy T*S EENTRO = 0.01484724
eigenvalues EBANDS = -569.24394711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27415753 eV
energy without entropy = -91.28900478 energy(sigma->0) = -91.27910661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3501448E-02 (-0.1382857E-03)
number of electron 50.0000173 magnetization
augmentation part 2.0601844 magnetization
Broyden mixing:
rms(total) = 0.47136E-02 rms(broyden)= 0.47107E-02
rms(prec ) = 0.93447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8230
4.2262 2.4920 2.2225 0.9410 1.1768 1.1768 1.1744 1.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3060.01634892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88875649
PAW double counting = 5915.24570155 -5853.79502627
entropy T*S EENTRO = 0.01488169
eigenvalues EBANDS = -567.69302829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27765898 eV
energy without entropy = -91.29254067 energy(sigma->0) = -91.28261955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3149209E-02 (-0.6909244E-04)
number of electron 50.0000173 magnetization
augmentation part 2.0591438 magnetization
Broyden mixing:
rms(total) = 0.38605E-02 rms(broyden)= 0.38579E-02
rms(prec ) = 0.62012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9011
5.3639 2.6589 2.3565 1.5106 0.9098 1.0937 1.0937 1.0613 1.0613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3060.76509324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90355788
PAW double counting = 5923.75298948 -5862.30431110
entropy T*S EENTRO = 0.01492785
eigenvalues EBANDS = -566.96028384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28080819 eV
energy without entropy = -91.29573604 energy(sigma->0) = -91.28578414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1862103E-02 (-0.1951534E-04)
number of electron 50.0000173 magnetization
augmentation part 2.0586152 magnetization
Broyden mixing:
rms(total) = 0.41855E-02 rms(broyden)= 0.41850E-02
rms(prec ) = 0.55938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9643
6.1394 2.8070 2.3471 1.9196 1.1823 1.1823 0.9390 0.9390 1.0939 1.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3061.01339763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90811131
PAW double counting = 5925.69057002 -5864.24376549
entropy T*S EENTRO = 0.01490634
eigenvalues EBANDS = -566.71649961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28267029 eV
energy without entropy = -91.29757664 energy(sigma->0) = -91.28763907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1283593E-02 (-0.3869576E-04)
number of electron 50.0000173 magnetization
augmentation part 2.0600754 magnetization
Broyden mixing:
rms(total) = 0.19409E-02 rms(broyden)= 0.19379E-02
rms(prec ) = 0.27620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
6.8519 3.1732 2.5392 1.9683 1.1568 1.1568 1.1635 0.9839 0.9340 1.0127
1.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3060.82151249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89124461
PAW double counting = 5916.85432260 -5855.40406004
entropy T*S EENTRO = 0.01487295
eigenvalues EBANDS = -566.89622628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28395389 eV
energy without entropy = -91.29882683 energy(sigma->0) = -91.28891154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4025475E-03 (-0.7236604E-05)
number of electron 50.0000173 magnetization
augmentation part 2.0601653 magnetization
Broyden mixing:
rms(total) = 0.14497E-02 rms(broyden)= 0.14492E-02
rms(prec ) = 0.18804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
7.0074 3.2781 2.5775 2.1312 1.5078 1.0876 1.0876 1.1196 1.1196 0.9171
0.9171 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3060.82850695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89125035
PAW double counting = 5917.89169260 -5856.44194583
entropy T*S EENTRO = 0.01489747
eigenvalues EBANDS = -566.88914885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28435643 eV
energy without entropy = -91.29925391 energy(sigma->0) = -91.28932226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2568763E-03 (-0.4512249E-05)
number of electron 50.0000173 magnetization
augmentation part 2.0600307 magnetization
Broyden mixing:
rms(total) = 0.12577E-02 rms(broyden)= 0.12573E-02
rms(prec ) = 0.15619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0135
7.3245 4.0346 2.6305 2.4059 1.7995 1.1497 1.1497 1.0615 1.0615 0.9015
0.9015 0.8774 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3060.79647146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88967890
PAW double counting = 5917.77761105 -5856.32792955
entropy T*S EENTRO = 0.01490237
eigenvalues EBANDS = -566.91980940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28461331 eV
energy without entropy = -91.29951568 energy(sigma->0) = -91.28958077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.9210531E-04 (-0.1076841E-05)
number of electron 50.0000173 magnetization
augmentation part 2.0598545 magnetization
Broyden mixing:
rms(total) = 0.61949E-03 rms(broyden)= 0.61936E-03
rms(prec ) = 0.79298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0035
7.5752 4.2355 2.7206 2.3322 1.9150 1.0047 1.0047 1.1522 1.1522 1.0832
1.0832 0.9291 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3060.79906303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89024094
PAW double counting = 5918.61959291 -5857.17024999
entropy T*S EENTRO = 0.01489658
eigenvalues EBANDS = -566.91752760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28470542 eV
energy without entropy = -91.29960199 energy(sigma->0) = -91.28967094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3551317E-04 (-0.1489125E-05)
number of electron 50.0000173 magnetization
augmentation part 2.0598009 magnetization
Broyden mixing:
rms(total) = 0.29162E-03 rms(broyden)= 0.29076E-03
rms(prec ) = 0.39370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.7512 4.5536 2.6353 2.6353 1.6903 1.6402 0.9677 0.9677 1.1408 1.1408
1.1108 1.1108 0.9202 0.9202 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3060.80525783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89086707
PAW double counting = 5918.93072798 -5857.48145117
entropy T*S EENTRO = 0.01488964
eigenvalues EBANDS = -566.91192138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28474093 eV
energy without entropy = -91.29963057 energy(sigma->0) = -91.28970414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2128440E-04 (-0.3417050E-06)
number of electron 50.0000173 magnetization
augmentation part 2.0597917 magnetization
Broyden mixing:
rms(total) = 0.28387E-03 rms(broyden)= 0.28383E-03
rms(prec ) = 0.36181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9816
7.8438 4.7340 2.7411 2.5587 1.8292 1.8292 1.0001 1.0001 1.1662 1.1662
1.0797 1.0797 0.9465 0.9465 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3060.80069036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89059947
PAW double counting = 5919.04611919 -5857.59690138
entropy T*S EENTRO = 0.01489156
eigenvalues EBANDS = -566.91618547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28476221 eV
energy without entropy = -91.29965377 energy(sigma->0) = -91.28972607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7191439E-05 (-0.1235120E-06)
number of electron 50.0000173 magnetization
augmentation part 2.0597917 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.44225358
-Hartree energ DENC = -3060.80255858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89072607
PAW double counting = 5919.19446202 -5857.74526770
entropy T*S EENTRO = 0.01489302
eigenvalues EBANDS = -566.91442900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28476940 eV
energy without entropy = -91.29966243 energy(sigma->0) = -91.28973375
--------------------------------------------------------------------------------------------------------
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 -79.6986 2 -79.6933 3 -79.7365 4 -79.7515 5 -93.1461
6 -93.1024 7 -93.1798 8 -93.1328 9 -39.7372 10 -39.6882
11 -39.6686 12 -39.6204 13 -39.6980 14 -39.7008 15 -40.3300
16 -39.7089 17 -39.6697 18 -40.3542
E-fermi : -5.7386 XC(G=0): -2.5860 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3408 2.00000
2 -23.8151 2.00000
3 -23.8020 2.00000
4 -23.2552 2.00000
5 -14.2787 2.00000
6 -13.0850 2.00000
7 -13.0058 2.00000
8 -11.0530 2.00000
9 -10.3286 2.00000
10 -9.7291 2.00000
11 -9.5455 2.00000
12 -9.2526 2.00000
13 -9.1505 2.00000
14 -8.9059 2.00000
15 -8.7205 2.00000
16 -8.4904 2.00000
17 -8.0780 2.00000
18 -7.6957 2.00000
19 -7.6442 2.00000
20 -7.1642 2.00000
21 -6.9529 2.00000
22 -6.8285 2.00000
23 -6.2380 2.00235
24 -6.1808 2.00764
25 -5.9018 1.98810
26 0.1923 0.00000
27 0.3916 0.00000
28 0.4700 0.00000
29 0.6043 0.00000
30 0.7747 0.00000
31 1.3037 0.00000
32 1.4132 0.00000
33 1.5155 0.00000
34 1.5366 0.00000
35 1.7632 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3412 2.00000
2 -23.8157 2.00000
3 -23.8024 2.00000
4 -23.2557 2.00000
5 -14.2789 2.00000
6 -13.0855 2.00000
7 -13.0060 2.00000
8 -11.0537 2.00000
9 -10.3272 2.00000
10 -9.7309 2.00000
11 -9.5457 2.00000
12 -9.2530 2.00000
13 -9.1517 2.00000
14 -8.9062 2.00000
15 -8.7207 2.00000
16 -8.4910 2.00000
17 -8.0785 2.00000
18 -7.6963 2.00000
19 -7.6452 2.00000
20 -7.1653 2.00000
21 -6.9538 2.00000
22 -6.8296 2.00000
23 -6.2362 2.00244
24 -6.1797 2.00779
25 -5.9085 2.00324
26 0.3089 0.00000
27 0.3672 0.00000
28 0.5616 0.00000
29 0.6640 0.00000
30 0.7511 0.00000
31 0.9620 0.00000
32 1.3691 0.00000
33 1.4745 0.00000
34 1.6823 0.00000
35 1.7193 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3412 2.00000
2 -23.8155 2.00000
3 -23.8026 2.00000
4 -23.2556 2.00000
5 -14.2781 2.00000
6 -13.0874 2.00000
7 -13.0062 2.00000
8 -11.0520 2.00000
9 -10.3032 2.00000
10 -9.7222 2.00000
11 -9.5906 2.00000
12 -9.3153 2.00000
13 -9.1469 2.00000
14 -8.8879 2.00000
15 -8.6319 2.00000
16 -8.4916 2.00000
17 -8.1150 2.00000
18 -7.6875 2.00000
19 -7.6445 2.00000
20 -7.1669 2.00000
21 -6.9479 2.00000
22 -6.8447 2.00000
23 -6.2441 2.00205
24 -6.1830 2.00732
25 -5.8966 1.97479
26 0.2661 0.00000
27 0.4569 0.00000
28 0.5024 0.00000
29 0.6418 0.00000
30 0.9162 0.00000
31 1.1559 0.00000
32 1.2582 0.00000
33 1.4433 0.00000
34 1.5711 0.00000
35 1.6996 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3412 2.00000
2 -23.8157 2.00000
3 -23.8025 2.00000
4 -23.2556 2.00000
5 -14.2789 2.00000
6 -13.0853 2.00000
7 -13.0060 2.00000
8 -11.0535 2.00000
9 -10.3286 2.00000
10 -9.7296 2.00000
11 -9.5459 2.00000
12 -9.2530 2.00000
13 -9.1514 2.00000
14 -8.9065 2.00000
15 -8.7209 2.00000
16 -8.4899 2.00000
17 -8.0791 2.00000
18 -7.6963 2.00000
19 -7.6451 2.00000
20 -7.1655 2.00000
21 -6.9522 2.00000
22 -6.8293 2.00000
23 -6.2385 2.00232
24 -6.1826 2.00737
25 -5.9037 1.99255
26 0.2795 0.00000
27 0.4279 0.00000
28 0.5280 0.00000
29 0.6269 0.00000
30 0.7469 0.00000
31 0.8958 0.00000
32 1.3034 0.00000
33 1.6184 0.00000
34 1.6392 0.00000
35 1.7702 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3412 2.00000
2 -23.8156 2.00000
3 -23.8024 2.00000
4 -23.2556 2.00000
5 -14.2781 2.00000
6 -13.0876 2.00000
7 -13.0062 2.00000
8 -11.0520 2.00000
9 -10.3014 2.00000
10 -9.7233 2.00000
11 -9.5906 2.00000
12 -9.3153 2.00000
13 -9.1476 2.00000
14 -8.8878 2.00000
15 -8.6314 2.00000
16 -8.4917 2.00000
17 -8.1150 2.00000
18 -7.6875 2.00000
19 -7.6447 2.00000
20 -7.1670 2.00000
21 -6.9483 2.00000
22 -6.8446 2.00000
23 -6.2423 2.00213
24 -6.1807 2.00765
25 -5.9025 1.98971
26 0.3383 0.00000
27 0.5410 0.00000
28 0.5571 0.00000
29 0.6852 0.00000
30 0.9016 0.00000
31 1.0235 0.00000
32 1.2741 0.00000
33 1.4129 0.00000
34 1.4499 0.00000
35 1.5654 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3411 2.00000
2 -23.8157 2.00000
3 -23.8026 2.00000
4 -23.2556 2.00000
5 -14.2781 2.00000
6 -13.0875 2.00000
7 -13.0060 2.00000
8 -11.0521 2.00000
9 -10.3029 2.00000
10 -9.7223 2.00000
11 -9.5904 2.00000
12 -9.3153 2.00000
13 -9.1474 2.00000
14 -8.8881 2.00000
15 -8.6318 2.00000
16 -8.4906 2.00000
17 -8.1156 2.00000
18 -7.6875 2.00000
19 -7.6445 2.00000
20 -7.1670 2.00000
21 -6.9467 2.00000
22 -6.8445 2.00000
23 -6.2439 2.00206
24 -6.1839 2.00719
25 -5.8976 1.97750
26 0.3598 0.00000
27 0.3915 0.00000
28 0.5775 0.00000
29 0.7101 0.00000
30 0.9234 0.00000
31 1.0119 0.00000
32 1.2439 0.00000
33 1.3904 0.00000
34 1.5185 0.00000
35 1.7248 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3411 2.00000
2 -23.8156 2.00000
3 -23.8025 2.00000
4 -23.2558 2.00000
5 -14.2789 2.00000
6 -13.0855 2.00000
7 -13.0060 2.00000
8 -11.0536 2.00000
9 -10.3269 2.00000
10 -9.7307 2.00000
11 -9.5456 2.00000
12 -9.2531 2.00000
13 -9.1523 2.00000
14 -8.9064 2.00000
15 -8.7206 2.00000
16 -8.4899 2.00000
17 -8.0791 2.00000
18 -7.6963 2.00000
19 -7.6454 2.00000
20 -7.1658 2.00000
21 -6.9526 2.00000
22 -6.8292 2.00000
23 -6.2359 2.00246
24 -6.1807 2.00764
25 -5.9095 2.00546
26 0.2912 0.00000
27 0.4226 0.00000
28 0.5577 0.00000
29 0.6911 0.00000
30 0.8637 0.00000
31 1.0519 0.00000
32 1.2221 0.00000
33 1.3600 0.00000
34 1.5704 0.00000
35 1.7643 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3407 2.00000
2 -23.8153 2.00000
3 -23.8021 2.00000
4 -23.2553 2.00000
5 -14.2780 2.00000
6 -13.0874 2.00000
7 -13.0059 2.00000
8 -11.0516 2.00000
9 -10.3010 2.00000
10 -9.7230 2.00000
11 -9.5901 2.00000
12 -9.3150 2.00000
13 -9.1479 2.00000
14 -8.8874 2.00000
15 -8.6311 2.00000
16 -8.4903 2.00000
17 -8.1152 2.00000
18 -7.6869 2.00000
19 -7.6442 2.00000
20 -7.1667 2.00000
21 -6.9467 2.00000
22 -6.8438 2.00000
23 -6.2415 2.00217
24 -6.1814 2.00755
25 -5.9028 1.99053
26 0.3623 0.00000
27 0.4811 0.00000
28 0.5820 0.00000
29 0.7089 0.00000
30 0.9981 0.00000
31 1.2058 0.00000
32 1.2124 0.00000
33 1.3550 0.00000
34 1.5139 0.00000
35 1.6060 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
13.681 -16.764 -0.042 -0.020 0.003 0.053 0.026 -0.004
-16.764 20.570 0.053 0.026 -0.004 -0.067 -0.033 0.005
-0.042 0.053 -10.251 0.012 -0.039 12.663 -0.017 0.052
-0.020 0.026 0.012 -10.253 0.062 -0.017 12.666 -0.083
0.003 -0.004 -0.039 0.062 -10.347 0.052 -0.083 12.792
0.053 -0.067 12.663 -0.017 0.052 -15.562 0.022 -0.070
0.026 -0.033 -0.017 12.666 -0.083 0.022 -15.566 0.112
-0.004 0.005 0.052 -0.083 12.792 -0.070 0.112 -15.735
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.147 0.070 -0.010 0.059 0.028 -0.004
0.575 0.140 0.136 0.066 -0.010 0.027 0.013 -0.002
0.147 0.136 2.267 -0.028 0.077 0.280 -0.018 0.053
0.070 0.066 -0.028 2.293 -0.120 -0.018 0.287 -0.085
-0.010 -0.010 0.077 -0.120 2.464 0.053 -0.085 0.413
0.059 0.027 0.280 -0.018 0.053 0.039 -0.005 0.015
0.028 0.013 -0.018 0.287 -0.085 -0.005 0.042 -0.024
-0.004 -0.002 0.053 -0.085 0.413 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 88.26348 1232.64376 -227.46710 -56.98989 -53.61162 -729.31365
Hartree 797.91032 1685.33057 577.55876 -47.28714 -36.39860 -472.91393
E(xc) -204.66648 -204.09998 -204.79812 -0.03030 -0.09872 -0.66181
Local -1466.29394 -3478.34110 -935.79882 105.08927 86.54585 1177.27253
n-local 14.97055 14.85635 15.31446 -0.01651 0.17193 0.75095
augment 7.63772 6.94437 7.83596 -0.01688 0.06551 0.78077
Kinetic 751.90059 733.54847 756.61915 -1.36060 3.48708 24.27780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7446925 -1.5845052 -3.2026414 -0.6120561 0.1614300 0.1926489
in kB -4.3974841 -2.5386584 -5.1311995 -0.9806224 0.2586395 0.3086578
external PRESSURE = -4.0224473 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.190E+03 0.646E+02 0.367E+02 -.208E+03 -.729E+02 -.130E+01 0.170E+02 0.834E+01 -.330E-04 0.106E-04 0.146E-03
-.123E+03 -.442E+02 0.168E+03 0.126E+03 0.457E+02 -.188E+03 -.319E+01 -.151E+01 0.193E+02 0.155E-03 0.282E-03 -.622E-03
0.710E+02 0.642E+02 -.195E+03 -.662E+02 -.704E+02 0.215E+03 -.482E+01 0.629E+01 -.199E+02 -.154E-04 0.198E-04 0.545E-03
0.933E+02 -.151E+03 0.112E+02 -.106E+03 0.161E+03 -.190E+02 0.124E+02 -.924E+01 0.779E+01 -.116E-03 0.188E-03 0.217E-04
0.118E+03 0.141E+03 -.120E+02 -.120E+03 -.143E+03 0.118E+02 0.276E+01 0.204E+01 0.147E+00 -.449E-03 0.228E-03 0.597E-03
-.169E+03 0.782E+02 0.382E+02 0.172E+03 -.789E+02 -.381E+02 -.327E+01 0.670E+00 -.154E+00 0.290E-03 0.689E-03 -.296E-03
0.108E+03 -.872E+02 -.135E+03 -.109E+03 0.888E+02 0.138E+03 0.166E+01 -.150E+01 -.229E+01 0.191E-03 -.172E-03 -.812E-04
-.753E+02 -.155E+03 0.565E+02 0.776E+02 0.158E+03 -.574E+02 -.230E+01 -.276E+01 0.968E+00 -.995E-04 -.340E-03 -.875E-05
0.109E+02 0.420E+02 -.285E+02 -.110E+02 -.447E+02 0.304E+02 0.666E-01 0.266E+01 -.186E+01 -.533E-04 -.608E-04 0.686E-04
0.459E+02 0.142E+02 0.276E+02 -.484E+02 -.141E+02 -.297E+02 0.244E+01 -.138E+00 0.202E+01 -.719E-04 0.197E-05 0.220E-04
-.312E+02 0.248E+02 0.392E+02 0.325E+02 -.262E+02 -.418E+02 -.131E+01 0.137E+01 0.261E+01 0.592E-04 0.384E-05 -.987E-04
-.455E+02 0.746E+01 -.295E+02 0.475E+02 -.735E+01 0.319E+02 -.200E+01 -.148E+00 -.242E+01 0.707E-04 0.498E-04 0.550E-04
0.512E+02 -.150E+02 -.103E+02 -.542E+02 0.156E+02 0.100E+02 0.312E+01 -.543E+00 0.211E+00 -.331E-04 -.457E-05 0.515E-04
-.622E+01 -.237E+02 -.488E+02 0.744E+01 0.249E+02 0.514E+02 -.122E+01 -.121E+01 -.267E+01 0.152E-04 0.271E-04 0.525E-04
0.312E+01 -.207E+02 0.267E+02 -.149E+01 0.229E+02 -.305E+02 -.178E+01 -.228E+01 0.403E+01 0.410E-04 0.104E-04 0.283E-04
0.116E+01 -.321E+02 0.431E+02 -.192E+01 0.338E+02 -.458E+02 0.682E+00 -.172E+01 0.268E+01 0.217E-04 0.315E-04 -.481E-04
-.396E+02 -.329E+02 -.191E+02 0.419E+02 0.343E+02 0.209E+02 -.220E+01 -.145E+01 -.176E+01 -.110E-04 0.110E-04 0.146E-04
0.215E+02 -.972E+01 -.966E+01 -.233E+02 0.762E+01 0.135E+02 0.183E+01 0.232E+01 -.402E+01 0.453E-04 0.631E-05 0.462E-04
-----------------------------------------------------------------------------------------------
-.159E+01 -.989E+01 -.130E+02 -.121E-12 -.933E-13 -.782E-13 0.160E+01 0.988E+01 0.130E+02 0.671E-05 0.982E-03 0.495E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71406 2.19879 4.89824 -0.063571 -0.047607 0.006438
5.62284 4.59718 4.01375 -0.005168 -0.020316 -0.032704
3.27962 3.51184 6.77896 -0.012968 0.040080 0.044542
3.70104 5.82786 5.44949 0.046960 0.008579 -0.086219
3.32422 2.20642 5.77660 0.075137 0.020628 -0.052188
6.03019 3.06939 4.44917 0.126874 -0.040445 -0.018449
2.99174 5.13207 6.75829 -0.024872 0.050940 0.035789
5.05480 6.04394 4.53403 -0.011081 -0.023879 0.069985
3.29203 0.99193 6.62200 0.000683 -0.065281 0.029302
2.17678 2.27339 4.83343 -0.047092 -0.031646 -0.033836
6.63305 2.43228 3.25285 -0.010579 -0.072797 0.025430
6.97931 3.13905 5.59617 0.023306 -0.034490 0.008258
1.52672 5.38639 6.65829 0.052569 -0.012269 -0.014459
3.56638 5.70140 8.00822 -0.002523 -0.024792 -0.025429
3.32932 8.50768 4.19124 -0.146164 0.015814 0.203176
4.73674 6.82798 3.32083 -0.072964 -0.009039 -0.015113
6.08730 6.71920 5.36384 0.046868 0.028305 0.051592
3.05471 8.15839 4.80517 0.024586 0.218218 -0.196117
-----------------------------------------------------------------------------------
total drift: 0.001824 -0.007122 0.005133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2847694049 eV
energy without entropy= -91.2996624266 energy(sigma->0) = -91.28973375
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
2 1.237 2.977 0.005 4.218
3 1.238 2.969 0.005 4.212
4 1.235 2.975 0.005 4.215
5 0.674 0.958 0.305 1.937
6 0.672 0.960 0.309 1.942
7 0.673 0.955 0.305 1.933
8 0.674 0.959 0.306 1.938
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.152
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.204
User time (sec): 157.396
System time (sec): 0.808
Elapsed time (sec): 158.383
Maximum memory used (kb): 894724.
Average memory used (kb): N/A
Minor page faults: 172968
Major page faults: 0
Voluntary context switches: 2286