./iterations/neb0_image01_iter235_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:27:53
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 0.463 0.258 0.479- 6 1.64 5 1.64
2 0.556 0.478 0.350- 6 1.64 8 1.65
3 0.323 0.372 0.680- 5 1.64 7 1.65
4 0.270 0.636 0.625- 18 0.97 7 1.66
5 0.327 0.250 0.570- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.338 0.426- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.540 0.641 0.360- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.330 0.121 0.645- 5 1.49
10 0.209 0.259 0.479- 5 1.49
11 0.665 0.250 0.327- 6 1.49
12 0.684 0.370 0.543- 6 1.49
13 0.107 0.494 0.749- 7 1.49
14 0.323 0.544 0.862- 7 1.49
15 0.405 0.680 0.310- 8 1.49
16 0.646 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.358 0.676 0.613- 4 0.97
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)
0.463168860 0.258216820 0.478672460
0.555620060 0.477547060 0.349783910
0.322547930 0.372063930 0.679919670
0.270204360 0.636251250 0.624928360
0.326956250 0.249899980 0.570162000
0.596411160 0.337905880 0.426132190
0.254152860 0.512204470 0.733453880
0.540020950 0.641158620 0.359545850
0.330396520 0.120888620 0.644534250
0.209145980 0.259355120 0.479001930
0.664693080 0.250327140 0.327146460
0.683592420 0.370088170 0.543182530
0.107319560 0.493919380 0.749170860
0.322841330 0.544095850 0.861929110
0.405004740 0.679894850 0.309545470
0.646403590 0.706927610 0.278555040
0.553347110 0.685817340 0.502343890
0.358259150 0.675955680 0.613050030
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)
0.46316886 0.25821682 0.47867246
0.55562006 0.47754706 0.34978391
0.32254793 0.37206393 0.67991967
0.27020436 0.63625125 0.62492836
0.32695625 0.24989998 0.57016200
0.59641116 0.33790588 0.42613219
0.25415286 0.51220447 0.73345388
0.54002095 0.64115862 0.35954585
0.33039652 0.12088862 0.64453425
0.20914598 0.25935512 0.47900193
0.66469308 0.25032714 0.32714646
0.68359242 0.37008817 0.54318253
0.10731956 0.49391938 0.74917086
0.32284133 0.54409585 0.86192911
0.40500474 0.67989485 0.30954547
0.64640359 0.70692761 0.27855504
0.55334711 0.68581734 0.50234389
0.35825915 0.67595568 0.61305003
position of ions in cartesian coordinates (Angst):
4.63168860 2.58216820 4.78672460
5.55620060 4.77547060 3.49783910
3.22547930 3.72063930 6.79919670
2.70204360 6.36251250 6.24928360
3.26956250 2.49899980 5.70162000
5.96411160 3.37905880 4.26132190
2.54152860 5.12204470 7.33453880
5.40020950 6.41158620 3.59545850
3.30396520 1.20888620 6.44534250
2.09145980 2.59355120 4.79001930
6.64693080 2.50327140 3.27146460
6.83592420 3.70088170 5.43182530
1.07319560 4.93919380 7.49170860
3.22841330 5.44095850 8.61929110
4.05004740 6.79894850 3.09545470
6.46403590 7.06927610 2.78555040
5.53347110 6.85817340 5.02343890
3.58259150 6.75955680 6.13050030
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4048 (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) : 0.3650029E+03 (-0.1429467E+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 = 831.26202153
-Hartree energ DENC = -2626.72924531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79996814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00182244
eigenvalues EBANDS = -272.05651003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.00287476 eV
energy without entropy = 365.00105231 energy(sigma->0) = 365.00226728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3617924E+03 (-0.3486862E+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 = 831.26202153
-Hartree energ DENC = -2626.72924531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79996814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00251346
eigenvalues EBANDS = -633.84962387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.21045193 eV
energy without entropy = 3.20793848 energy(sigma->0) = 3.20961411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9869472E+02 (-0.9834988E+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 = 831.26202153
-Hartree energ DENC = -2626.72924531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79996814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02104240
eigenvalues EBANDS = -732.56287209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48426735 eV
energy without entropy = -95.50530975 energy(sigma->0) = -95.49128148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4709611E+01 (-0.4697230E+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 = 831.26202153
-Hartree energ DENC = -2626.72924531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79996814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03069478
eigenvalues EBANDS = -737.28213509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19387797 eV
energy without entropy = -100.22457275 energy(sigma->0) = -100.20410956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9353341E-01 (-0.9348633E-01)
number of electron 50.0000015 magnetization
augmentation part 2.6705996 magnetization
Broyden mixing:
rms(total) = 0.22144E+01 rms(broyden)= 0.22134E+01
rms(prec ) = 0.27249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2626.72924531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79996814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03026877
eigenvalues EBANDS = -737.37524249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28741137 eV
energy without entropy = -100.31768014 energy(sigma->0) = -100.29750096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8603233E+01 (-0.3103593E+01)
number of electron 50.0000012 magnetization
augmentation part 2.1059566 magnetization
Broyden mixing:
rms(total) = 0.11635E+01 rms(broyden)= 0.11631E+01
rms(prec ) = 0.12954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2729.58783876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56102327
PAW double counting = 3095.11641729 -3033.52292370
entropy T*S EENTRO = 0.02302957
eigenvalues EBANDS = -631.17105892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68417853 eV
energy without entropy = -91.70720810 energy(sigma->0) = -91.69185505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7945485E+00 (-0.1823974E+00)
number of electron 50.0000012 magnetization
augmentation part 2.0198113 magnetization
Broyden mixing:
rms(total) = 0.48374E+00 rms(broyden)= 0.48368E+00
rms(prec ) = 0.58905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1427 1.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2755.37595575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62700636
PAW double counting = 4699.65265442 -4638.16184695
entropy T*S EENTRO = 0.02095363
eigenvalues EBANDS = -606.54961448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88963005 eV
energy without entropy = -90.91058368 energy(sigma->0) = -90.89661460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3756111E+00 (-0.5511983E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0431231 magnetization
Broyden mixing:
rms(total) = 0.16780E+00 rms(broyden)= 0.16778E+00
rms(prec ) = 0.22731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.2041 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2770.15347679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85959867
PAW double counting = 5406.33105557 -5344.83935392
entropy T*S EENTRO = 0.01949609
eigenvalues EBANDS = -592.62851124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51401891 eV
energy without entropy = -90.53351500 energy(sigma->0) = -90.52051760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8349822E-01 (-0.1334288E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0461081 magnetization
Broyden mixing:
rms(total) = 0.42233E-01 rms(broyden)= 0.42211E-01
rms(prec ) = 0.83375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.3943 1.1055 1.1055 1.5334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2786.04301409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89163073
PAW double counting = 5712.06540117 -5650.62927916
entropy T*S EENTRO = 0.01878270
eigenvalues EBANDS = -577.63121476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43052068 eV
energy without entropy = -90.44930339 energy(sigma->0) = -90.43678158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4635045E-02 (-0.4670192E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0350875 magnetization
Broyden mixing:
rms(total) = 0.31968E-01 rms(broyden)= 0.31954E-01
rms(prec ) = 0.53438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
2.2930 2.2930 0.9178 1.1216 1.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2794.79324109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26564437
PAW double counting = 5748.43826944 -5687.01651720
entropy T*S EENTRO = 0.01827242
eigenvalues EBANDS = -569.23548630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42588564 eV
energy without entropy = -90.44415806 energy(sigma->0) = -90.43197645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3988765E-02 (-0.7164006E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0380613 magnetization
Broyden mixing:
rms(total) = 0.12649E-01 rms(broyden)= 0.12647E-01
rms(prec ) = 0.30904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.6717 1.9401 1.0144 1.2179 1.2315 1.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2795.46552413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19931924
PAW double counting = 5692.27392864 -5630.81797183
entropy T*S EENTRO = 0.01798216
eigenvalues EBANDS = -568.53478121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42987440 eV
energy without entropy = -90.44785656 energy(sigma->0) = -90.43586846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3566593E-02 (-0.6965756E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0424857 magnetization
Broyden mixing:
rms(total) = 0.13518E-01 rms(broyden)= 0.13508E-01
rms(prec ) = 0.23278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.6020 2.6020 0.9533 1.1191 1.1191 1.0798 1.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2797.84732061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27176520
PAW double counting = 5692.77809316 -5631.31008849
entropy T*S EENTRO = 0.01761801
eigenvalues EBANDS = -566.24068099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43344100 eV
energy without entropy = -90.45105901 energy(sigma->0) = -90.43931367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2386499E-02 (-0.1708144E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0404770 magnetization
Broyden mixing:
rms(total) = 0.74911E-02 rms(broyden)= 0.74893E-02
rms(prec ) = 0.14517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
3.2445 2.5920 1.9415 0.9231 1.0848 1.0848 1.0948 1.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2798.76853539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26711043
PAW double counting = 5677.56486716 -5616.09632757
entropy T*S EENTRO = 0.01759221
eigenvalues EBANDS = -565.31770706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43582750 eV
energy without entropy = -90.45341970 energy(sigma->0) = -90.44169156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3112856E-02 (-0.1416751E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0391003 magnetization
Broyden mixing:
rms(total) = 0.66075E-02 rms(broyden)= 0.66043E-02
rms(prec ) = 0.98732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
4.3482 2.4177 2.4177 1.1420 1.1420 1.0631 0.8872 0.9563 0.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2800.15759992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29993972
PAW double counting = 5685.94659057 -5624.47827003
entropy T*S EENTRO = 0.01744029
eigenvalues EBANDS = -563.96421370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43894035 eV
energy without entropy = -90.45638064 energy(sigma->0) = -90.44475378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1763646E-02 (-0.3316690E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0381226 magnetization
Broyden mixing:
rms(total) = 0.53869E-02 rms(broyden)= 0.53860E-02
rms(prec ) = 0.76518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
4.9568 2.5741 2.4423 1.0663 1.0663 1.2812 1.0758 1.0758 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2800.69562729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31597973
PAW double counting = 5690.77285435 -5629.30719260
entropy T*S EENTRO = 0.01734149
eigenvalues EBANDS = -563.44123240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44070400 eV
energy without entropy = -90.45804548 energy(sigma->0) = -90.44648449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1376664E-02 (-0.9779056E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0403112 magnetization
Broyden mixing:
rms(total) = 0.35093E-02 rms(broyden)= 0.35036E-02
rms(prec ) = 0.49561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8543
6.0048 2.9136 2.5617 1.8233 1.0178 1.0178 1.1193 1.1193 0.9761 0.9761
0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2800.60275512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30032508
PAW double counting = 5684.60005688 -5623.12982582
entropy T*S EENTRO = 0.01731783
eigenvalues EBANDS = -563.52437224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44208066 eV
energy without entropy = -90.45939850 energy(sigma->0) = -90.44785327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7966518E-03 (-0.1311170E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0403480 magnetization
Broyden mixing:
rms(total) = 0.32033E-02 rms(broyden)= 0.32031E-02
rms(prec ) = 0.40124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8817
6.5271 3.0997 2.3440 2.3440 1.0351 1.0351 1.1386 1.1386 1.0099 1.0099
1.0104 0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2800.64252443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29793273
PAW double counting = 5685.35543510 -5623.88558344
entropy T*S EENTRO = 0.01733376
eigenvalues EBANDS = -563.48264377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44287731 eV
energy without entropy = -90.46021108 energy(sigma->0) = -90.44865523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3248273E-03 (-0.1032888E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0401584 magnetization
Broyden mixing:
rms(total) = 0.13757E-02 rms(broyden)= 0.13746E-02
rms(prec ) = 0.17759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
6.9378 3.5595 2.4425 2.4425 1.6871 1.0592 1.0592 1.1295 1.1295 0.9861
0.9861 0.8788 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2800.60225171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29446581
PAW double counting = 5686.35485768 -5624.88445625
entropy T*S EENTRO = 0.01732009
eigenvalues EBANDS = -563.52031050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44320214 eV
energy without entropy = -90.46052224 energy(sigma->0) = -90.44897551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1501250E-03 (-0.6001918E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0395184 magnetization
Broyden mixing:
rms(total) = 0.90023E-03 rms(broyden)= 0.89901E-03
rms(prec ) = 0.11156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
7.2260 3.9985 2.6560 2.1880 1.8418 1.0445 1.0445 1.1140 1.1140 1.0845
1.0845 0.9807 0.8422 0.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2800.65664039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29848917
PAW double counting = 5689.32352442 -5627.85413722
entropy T*S EENTRO = 0.01731036
eigenvalues EBANDS = -563.46907133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44335227 eV
energy without entropy = -90.46066263 energy(sigma->0) = -90.44912239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3306757E-04 (-0.3755526E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0394990 magnetization
Broyden mixing:
rms(total) = 0.93269E-03 rms(broyden)= 0.93261E-03
rms(prec ) = 0.11390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
7.5868 4.1497 2.4774 2.3901 2.3901 1.0753 1.0753 1.3461 1.1230 1.1230
1.1016 1.1016 0.9356 0.8475 0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2800.65639788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29863347
PAW double counting = 5689.07605742 -5627.60680453
entropy T*S EENTRO = 0.01732128
eigenvalues EBANDS = -563.46936782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44338533 eV
energy without entropy = -90.46070662 energy(sigma->0) = -90.44915909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.3983117E-04 (-0.8703704E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0395285 magnetization
Broyden mixing:
rms(total) = 0.53662E-03 rms(broyden)= 0.53649E-03
rms(prec ) = 0.68409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
7.6062 4.3180 2.7969 2.7969 2.1138 1.4603 1.0691 1.0691 1.0529 1.0529
1.1033 1.1033 0.9245 0.8237 0.8237 0.7296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2800.64232478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29818443
PAW double counting = 5687.67406303 -5626.20482165
entropy T*S EENTRO = 0.01732737
eigenvalues EBANDS = -563.48302628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44342516 eV
energy without entropy = -90.46075254 energy(sigma->0) = -90.44920096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5560785E-05 (-0.6290279E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0395285 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.26202153
-Hartree energ DENC = -2800.63078201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29749182
PAW double counting = 5687.38794519 -5625.91848415
entropy T*S EENTRO = 0.01731900
eigenvalues EBANDS = -563.49409330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44343073 eV
energy without entropy = -90.46074972 energy(sigma->0) = -90.44920372
--------------------------------------------------------------------------------------------------------
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 -79.6891 2 -79.7291 3 -79.6481 4 -79.6032 5 -93.1306
6 -93.1337 7 -92.9763 8 -92.9011 9 -39.6532 10 -39.6394
11 -39.6516 12 -39.6317 13 -39.6187 14 -39.5716 15 -39.7844
16 -39.8413 17 -39.9561 18 -43.8656
E-fermi : -5.8179 XC(G=0): -2.6617 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1811 2.00000
2 -23.9986 2.00000
3 -23.6676 2.00000
4 -23.3360 2.00000
5 -14.1098 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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--------------------------------------------------------------------------------------------------------
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 -0.035 -0.019 0.001 0.044 0.023 -0.001
-16.764 20.570 0.044 0.024 -0.001 -0.056 -0.030 0.001
-0.035 0.044 -10.243 0.017 -0.040 12.653 -0.023 0.053
-0.019 0.024 0.017 -10.256 0.066 -0.023 12.670 -0.089
0.001 -0.001 -0.040 0.066 -10.343 0.053 -0.089 12.786
0.044 -0.056 12.653 -0.023 0.053 -15.548 0.031 -0.072
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-0.001 0.001 0.053 -0.089 12.786 -0.072 0.119 -15.727
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.120 0.063 -0.002 0.048 0.026 -0.001
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0.120 0.112 2.263 -0.033 0.081 0.274 -0.023 0.055
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-0.001 -0.000 0.055 -0.091 0.411 0.016 -0.026 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 -13.85900 854.64969 -9.53069 -37.68994 -79.52562 -598.37860
Hartree 714.50681 1310.44464 775.67836 -44.82496 -42.85623 -424.37986
E(xc) -204.00039 -203.49738 -204.27689 0.07653 -0.07916 -0.36063
Local -1274.18342 -2723.79602 -1359.62739 89.80367 117.78296 1007.58989
n-local 16.93553 16.47128 15.87354 0.39465 -0.60685 -0.23832
augment 6.84242 6.74982 8.14104 -0.52793 0.30685 0.61072
Kinetic 742.69615 728.13543 762.69377 -7.20153 4.95787 15.15344
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5288408 -3.3095018 -3.5152246 0.0305002 -0.0201665 -0.0033656
in kB -5.6538287 -5.3024088 -5.6320131 0.0488667 -0.0323103 -0.0053923
external PRESSURE = -5.5294169 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
-----------------------------------------------------------------------------------------------
-.266E+02 0.162E+03 0.554E+02 0.270E+02 -.176E+03 -.631E+02 -.430E+00 0.142E+02 0.768E+01 -.249E-03 -.801E-03 0.193E-03
-.518E+02 -.343E+02 0.143E+03 0.470E+02 0.289E+02 -.160E+03 0.489E+01 0.539E+01 0.173E+02 0.504E-03 0.202E-03 -.112E-02
0.133E+02 0.600E+02 -.137E+03 -.980E+00 -.631E+02 0.149E+03 -.123E+02 0.304E+01 -.116E+02 -.776E-05 -.337E-03 0.444E-03
0.102E+03 -.161E+03 0.291E+02 -.135E+03 0.169E+03 -.453E+02 0.335E+02 -.806E+01 0.163E+02 -.167E-02 0.109E-02 -.787E-04
0.106E+03 0.135E+03 0.143E+01 -.109E+03 -.138E+03 -.169E+01 0.290E+01 0.231E+01 0.237E+00 -.477E-03 -.394E-03 0.432E-03
-.156E+03 0.660E+02 0.156E+02 0.159E+03 -.670E+02 -.149E+02 -.360E+01 0.961E+00 -.691E+00 0.430E-03 0.154E-03 -.213E-03
0.852E+02 -.325E+02 -.141E+03 -.867E+02 0.339E+02 0.143E+03 0.149E+01 -.142E+01 -.259E+01 -.219E-03 0.116E-02 -.605E-03
-.210E+02 -.144E+03 0.391E+02 0.205E+02 0.147E+03 -.392E+02 0.446E+00 -.307E+01 0.738E-01 0.114E-03 0.746E-04 -.281E-03
0.770E+01 0.444E+02 -.226E+02 -.764E+01 -.471E+02 0.242E+02 -.755E-01 0.275E+01 -.159E+01 -.737E-04 -.151E-03 0.935E-04
0.440E+02 0.132E+02 0.274E+02 -.465E+02 -.131E+02 -.293E+02 0.247E+01 -.199E+00 0.193E+01 -.113E-03 -.540E-04 0.466E-04
-.319E+02 0.304E+02 0.307E+02 0.334E+02 -.323E+02 -.328E+02 -.146E+01 0.188E+01 0.213E+01 0.983E-04 -.112E-03 -.138E-03
-.416E+02 -.642E+00 -.305E+02 0.434E+02 0.129E+01 0.329E+02 -.182E+01 -.657E+00 -.245E+01 0.144E-03 0.142E-04 0.142E-03
0.483E+02 0.117E+01 -.180E+02 -.514E+02 -.153E+01 0.183E+02 0.315E+01 0.378E+00 -.339E+00 -.880E-04 0.611E-04 0.716E-05
-.999E+01 -.132E+02 -.459E+02 0.114E+02 0.138E+02 0.485E+02 -.144E+01 -.664E+00 -.271E+01 0.127E-04 0.932E-04 0.976E-04
0.287E+02 -.237E+02 0.237E+02 -.315E+02 0.245E+02 -.247E+02 0.286E+01 -.802E+00 0.105E+01 -.612E-04 0.660E-04 -.792E-04
-.284E+02 -.267E+02 0.239E+02 0.307E+02 0.281E+02 -.256E+02 -.224E+01 -.138E+01 0.171E+01 0.594E-04 0.732E-04 -.108E-03
-.169E+02 -.285E+02 -.248E+02 0.172E+02 0.294E+02 0.276E+02 -.346E+00 -.902E+00 -.280E+01 0.211E-04 0.113E-03 0.117E-03
-.711E+02 -.577E+02 0.600E+01 0.784E+02 0.612E+02 -.717E+01 -.732E+01 -.352E+01 0.117E+01 -.103E-02 -.282E-03 0.167E-03
-----------------------------------------------------------------------------------------------
-.206E+02 -.103E+02 -.248E+02 0.995E-13 -.426E-13 -.103E-12 0.206E+02 0.103E+02 0.248E+02 -.261E-02 0.971E-03 -.877E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63169 2.58217 4.78672 -0.055349 -0.001879 0.037194
5.55620 4.77547 3.49784 0.030717 -0.015231 0.018470
3.22548 3.72064 6.79920 -0.009882 -0.024223 -0.022875
2.70204 6.36251 6.24928 0.034205 -0.055629 0.044351
3.26956 2.49900 5.70162 0.062735 0.037914 -0.024006
5.96411 3.37906 4.26132 0.033028 -0.014929 0.008780
2.54153 5.12204 7.33454 0.020250 0.025067 -0.017489
5.40021 6.41159 3.59546 -0.079508 -0.023723 -0.017458
3.30397 1.20889 6.44534 -0.012136 0.045232 -0.036785
2.09146 2.59355 4.79002 0.026442 -0.022366 0.040374
6.64693 2.50327 3.27146 -0.035691 0.036078 0.047631
6.83592 3.70088 5.43183 -0.029524 -0.006636 -0.045252
1.07320 4.93919 7.49171 0.046702 0.017800 -0.016303
3.22841 5.44096 8.61929 -0.030908 -0.007222 -0.029466
4.05005 6.79895 3.09545 0.043682 0.012547 -0.004356
6.46404 7.06928 2.78555 0.001488 0.006766 0.011053
5.53347 6.85817 5.02344 -0.004512 0.007237 -0.002665
3.58259 6.75956 6.13050 -0.041741 -0.016802 0.008800
-----------------------------------------------------------------------------------
total drift: 0.019336 -0.017042 0.000593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4434307255 eV
energy without entropy= -90.4607497231 energy(sigma->0) = -90.44920372
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.217
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.213
4 1.246 2.942 0.010 4.198
5 0.670 0.953 0.306 1.929
6 0.670 0.955 0.308 1.933
7 0.674 0.958 0.297 1.929
8 0.687 0.976 0.204 1.868
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.961
User time (sec): 158.149
System time (sec): 0.812
Elapsed time (sec): 159.084
Maximum memory used (kb): 886392.
Average memory used (kb): N/A
Minor page faults: 169971
Major page faults: 0
Voluntary context switches: 2509