./iterations/neb0_image08_iter126_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 02:21:28
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 0.221 0.490- 5 1.64 6 1.65
2 0.568 0.459 0.403- 6 1.64 8 1.64
3 0.325 0.350 0.679- 7 1.65 5 1.65
4 0.372 0.581 0.544- 7 1.65 8 1.65
5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.305 0.446- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.300 0.513 0.676- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.508 0.604 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.329 0.098 0.661- 5 1.48
10 0.216 0.226 0.483- 5 1.49
11 0.662 0.238 0.326- 6 1.49
12 0.701 0.312 0.560- 6 1.49
13 0.154 0.541 0.665- 7 1.49
14 0.358 0.569 0.801- 7 1.49
15 0.332 0.861 0.427- 18 0.75
16 0.473 0.679 0.331- 8 1.48
17 0.609 0.677 0.536- 8 1.49
18 0.295 0.816 0.474- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470897780 0.220827500 0.489912400
0.567612500 0.459412700 0.402595960
0.325455890 0.350373860 0.678751550
0.372418630 0.580802250 0.544205560
0.331772770 0.220597400 0.576990220
0.605142080 0.305289440 0.445746250
0.299908490 0.513095800 0.675889330
0.508106070 0.604004410 0.453408990
0.328671410 0.098158860 0.660748310
0.216333470 0.226484390 0.482762210
0.662461050 0.237894760 0.326391480
0.701060860 0.311838200 0.560189450
0.154244590 0.540698730 0.664710080
0.357547030 0.569101830 0.801014510
0.332192600 0.861177160 0.426785950
0.472722600 0.679302850 0.330586890
0.609028680 0.676980620 0.535940550
0.294509670 0.816477220 0.474428230
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)
0.47089778 0.22082750 0.48991240
0.56761250 0.45941270 0.40259596
0.32545589 0.35037386 0.67875155
0.37241863 0.58080225 0.54420556
0.33177277 0.22059740 0.57699022
0.60514208 0.30528944 0.44574625
0.29990849 0.51309580 0.67588933
0.50810607 0.60400441 0.45340899
0.32867141 0.09815886 0.66074831
0.21633347 0.22648439 0.48276221
0.66246105 0.23789476 0.32639148
0.70106086 0.31183820 0.56018945
0.15424459 0.54069873 0.66471008
0.35754703 0.56910183 0.80101451
0.33219260 0.86117716 0.42678595
0.47272260 0.67930285 0.33058689
0.60902868 0.67698062 0.53594055
0.29450967 0.81647722 0.47442823
position of ions in cartesian coordinates (Angst):
4.70897780 2.20827500 4.89912400
5.67612500 4.59412700 4.02595960
3.25455890 3.50373860 6.78751550
3.72418630 5.80802250 5.44205560
3.31772770 2.20597400 5.76990220
6.05142080 3.05289440 4.45746250
2.99908490 5.13095800 6.75889330
5.08106070 6.04004410 4.53408990
3.28671410 0.98158860 6.60748310
2.16333470 2.26484390 4.82762210
6.62461050 2.37894760 3.26391480
7.01060860 3.11838200 5.60189450
1.54244590 5.40698730 6.64710080
3.57547030 5.69101830 8.01014510
3.32192600 8.61177160 4.26785950
4.72722600 6.79302850 3.30586890
6.09028680 6.76980620 5.35940550
2.94509670 8.16477220 4.74428230
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3745400E+03 (-0.1427591E+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 = 1079.87921127
-Hartree energ DENC = -2872.07323660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09318790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00636133
eigenvalues EBANDS = -266.09031761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.54002427 eV
energy without entropy = 374.53366294 energy(sigma->0) = 374.53790383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3713400E+03 (-0.3585019E+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 = 1079.87921127
-Hartree energ DENC = -2872.07323660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09318790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00464165
eigenvalues EBANDS = -637.42856858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20005363 eV
energy without entropy = 3.19541198 energy(sigma->0) = 3.19850641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9993543E+02 (-0.9959511E+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 = 1079.87921127
-Hartree energ DENC = -2872.07323660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09318790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01508346
eigenvalues EBANDS = -737.37444104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73537703 eV
energy without entropy = -96.75046049 energy(sigma->0) = -96.74040485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4404715E+01 (-0.4394164E+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 = 1079.87921127
-Hartree energ DENC = -2872.07323660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09318790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01935087
eigenvalues EBANDS = -741.78342298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14009156 eV
energy without entropy = -101.15944243 energy(sigma->0) = -101.14654185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8755069E-01 (-0.8751654E-01)
number of electron 50.0000160 magnetization
augmentation part 2.6963272 magnetization
Broyden mixing:
rms(total) = 0.22612E+01 rms(broyden)= 0.22603E+01
rms(prec ) = 0.27642E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -2872.07323660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09318790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01897181
eigenvalues EBANDS = -741.87059461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22764224 eV
energy without entropy = -101.24661405 energy(sigma->0) = -101.23396618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8611554E+01 (-0.3083002E+01)
number of electron 50.0000135 magnetization
augmentation part 2.1272214 magnetization
Broyden mixing:
rms(total) = 0.11839E+01 rms(broyden)= 0.11836E+01
rms(prec ) = 0.13162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -2973.72914095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89834393
PAW double counting = 3146.01015771 -3084.39135853
entropy T*S EENTRO = 0.01936902
eigenvalues EBANDS = -636.93782170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61608806 eV
energy without entropy = -92.63545708 energy(sigma->0) = -92.62254440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8571436E+00 (-0.1700271E+00)
number of electron 50.0000133 magnetization
augmentation part 2.0413451 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1163 1.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -2999.94363660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05459251
PAW double counting = 4842.75944828 -4781.26078330
entropy T*S EENTRO = 0.01663474
eigenvalues EBANDS = -611.89956251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75894442 eV
energy without entropy = -91.77557916 energy(sigma->0) = -91.76448933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768844E+00 (-0.5564342E-01)
number of electron 50.0000134 magnetization
augmentation part 2.0610018 magnetization
Broyden mixing:
rms(total) = 0.16217E+00 rms(broyden)= 0.16216E+00
rms(prec ) = 0.22160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.1910 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3015.54563568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35046405
PAW double counting = 5603.36192638 -5541.87161250
entropy T*S EENTRO = 0.01483649
eigenvalues EBANDS = -597.20640123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38206002 eV
energy without entropy = -91.39689651 energy(sigma->0) = -91.38700552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8219298E-01 (-0.1301306E-01)
number of electron 50.0000134 magnetization
augmentation part 2.0628262 magnetization
Broyden mixing:
rms(total) = 0.42366E-01 rms(broyden)= 0.42345E-01
rms(prec ) = 0.85663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
2.4574 1.0955 1.0955 1.7087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3031.33641439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35024081
PAW double counting = 5901.38552407 -5839.94877586
entropy T*S EENTRO = 0.01472516
eigenvalues EBANDS = -582.27952930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29986704 eV
energy without entropy = -91.31459220 energy(sigma->0) = -91.30477543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8954605E-02 (-0.4541521E-02)
number of electron 50.0000133 magnetization
augmentation part 2.0522967 magnetization
Broyden mixing:
rms(total) = 0.30281E-01 rms(broyden)= 0.30269E-01
rms(prec ) = 0.53086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6606
2.5119 2.5119 0.9547 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3041.39383345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74671036
PAW double counting = 5915.15050063 -5853.72889736
entropy T*S EENTRO = 0.01511373
eigenvalues EBANDS = -572.59486882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29091244 eV
energy without entropy = -91.30602617 energy(sigma->0) = -91.29595035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4851378E-02 (-0.1378058E-02)
number of electron 50.0000134 magnetization
augmentation part 2.0598676 magnetization
Broyden mixing:
rms(total) = 0.15701E-01 rms(broyden)= 0.15693E-01
rms(prec ) = 0.30310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
2.7893 1.9759 1.9759 0.9512 1.1558 1.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3042.60541481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64386062
PAW double counting = 5826.64510232 -5765.17517027
entropy T*S EENTRO = 0.01505610
eigenvalues EBANDS = -571.33356022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29576381 eV
energy without entropy = -91.31081991 energy(sigma->0) = -91.30078251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2843168E-02 (-0.2876726E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0598991 magnetization
Broyden mixing:
rms(total) = 0.10847E-01 rms(broyden)= 0.10847E-01
rms(prec ) = 0.19195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7831
3.6350 2.5414 2.0420 1.1443 1.1443 0.9873 0.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3045.51969150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74881920
PAW double counting = 5851.29796215 -5789.82694052
entropy T*S EENTRO = 0.01499494
eigenvalues EBANDS = -568.52811371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29860698 eV
energy without entropy = -91.31360192 energy(sigma->0) = -91.30360530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3464538E-02 (-0.1468163E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0576996 magnetization
Broyden mixing:
rms(total) = 0.48003E-02 rms(broyden)= 0.47974E-02
rms(prec ) = 0.92790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7996
3.9892 2.4748 2.1181 0.9365 1.3261 1.1583 1.1971 1.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3047.13978808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76474185
PAW double counting = 5849.80545843 -5788.33458076
entropy T*S EENTRO = 0.01504249
eigenvalues EBANDS = -566.92730791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30207152 eV
energy without entropy = -91.31711401 energy(sigma->0) = -91.30708568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3507577E-02 (-0.8600844E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0576178 magnetization
Broyden mixing:
rms(total) = 0.38727E-02 rms(broyden)= 0.38704E-02
rms(prec ) = 0.61970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8993
5.3860 2.6247 2.3870 1.5366 0.9018 1.0585 1.0585 1.0704 1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3047.67922379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76643559
PAW double counting = 5854.66335601 -5793.19333656
entropy T*S EENTRO = 0.01511440
eigenvalues EBANDS = -566.39228723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30557910 eV
energy without entropy = -91.32069350 energy(sigma->0) = -91.31061723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1280323E-02 (-0.2569650E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0566327 magnetization
Broyden mixing:
rms(total) = 0.39779E-02 rms(broyden)= 0.39770E-02
rms(prec ) = 0.54549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8853
5.8171 2.7167 2.2705 1.8441 1.1121 1.1121 0.9326 0.9326 1.0574 1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3048.01717395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77832186
PAW double counting = 5860.06989605 -5798.60299259
entropy T*S EENTRO = 0.01509579
eigenvalues EBANDS = -566.06436905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30685942 eV
energy without entropy = -91.32195521 energy(sigma->0) = -91.31189135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1073682E-02 (-0.2978712E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0573585 magnetization
Broyden mixing:
rms(total) = 0.16926E-02 rms(broyden)= 0.16900E-02
rms(prec ) = 0.26758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9851
6.8289 3.1403 2.5434 1.9236 1.1655 1.1655 1.2012 0.9915 0.9387 0.9686
0.9686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3047.88679142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76640333
PAW double counting = 5853.87557731 -5792.40628373
entropy T*S EENTRO = 0.01505552
eigenvalues EBANDS = -566.18625658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30793310 eV
energy without entropy = -91.32298862 energy(sigma->0) = -91.31295161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.6411663E-03 (-0.8033734E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0577350 magnetization
Broyden mixing:
rms(total) = 0.14748E-02 rms(broyden)= 0.14744E-02
rms(prec ) = 0.19525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
6.9572 3.2916 2.5219 2.1224 1.5766 1.1381 1.1381 0.9166 0.9642 0.9642
0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3047.84089747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76270433
PAW double counting = 5853.23845806 -5791.76864524
entropy T*S EENTRO = 0.01505983
eigenvalues EBANDS = -566.22961625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30857427 eV
energy without entropy = -91.32363410 energy(sigma->0) = -91.31359421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2573704E-03 (-0.4361717E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0578311 magnetization
Broyden mixing:
rms(total) = 0.11590E-02 rms(broyden)= 0.11585E-02
rms(prec ) = 0.14546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0052
7.1656 3.8859 2.4878 2.4878 1.7652 1.1573 1.1573 1.0806 1.0806 0.9287
0.9287 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3047.79140483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75976759
PAW double counting = 5852.09366089 -5790.62338116
entropy T*S EENTRO = 0.01507064
eigenvalues EBANDS = -566.27690724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30883164 eV
energy without entropy = -91.32390228 energy(sigma->0) = -91.31385519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1213934E-03 (-0.1810987E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0576149 magnetization
Broyden mixing:
rms(total) = 0.55640E-03 rms(broyden)= 0.55614E-03
rms(prec ) = 0.71030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0194
7.6194 4.3403 2.6953 2.4043 1.8569 0.9833 0.9833 1.1947 1.1947 1.0963
1.0963 0.9566 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3047.81031058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76119798
PAW double counting = 5853.04534774 -5791.57555929
entropy T*S EENTRO = 0.01507450
eigenvalues EBANDS = -566.25906586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30895303 eV
energy without entropy = -91.32402753 energy(sigma->0) = -91.31397787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3485974E-04 (-0.7748947E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0574519 magnetization
Broyden mixing:
rms(total) = 0.29305E-03 rms(broyden)= 0.29276E-03
rms(prec ) = 0.39184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0158
7.6448 4.5388 2.4834 2.4834 2.1064 1.0073 1.0073 1.3106 1.3106 1.2241
1.2241 1.0469 0.9416 0.9539 0.9539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3047.82464560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76229764
PAW double counting = 5853.69391925 -5792.22434817
entropy T*S EENTRO = 0.01507219
eigenvalues EBANDS = -566.24564566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30898789 eV
energy without entropy = -91.32406008 energy(sigma->0) = -91.31401195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2509608E-04 (-0.5246454E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0574838 magnetization
Broyden mixing:
rms(total) = 0.18245E-03 rms(broyden)= 0.18218E-03
rms(prec ) = 0.24057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0374
7.8918 4.8720 2.8034 2.8034 2.1762 1.8279 1.0021 1.0021 1.2130 1.2130
1.1134 1.1134 0.9260 0.9260 0.8573 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3047.81299456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76183102
PAW double counting = 5853.35244103 -5791.88271747
entropy T*S EENTRO = 0.01506705
eigenvalues EBANDS = -566.25700254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30901299 eV
energy without entropy = -91.32408004 energy(sigma->0) = -91.31403534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6561655E-05 (-0.2030764E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0574838 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.87921127
-Hartree energ DENC = -3047.81295623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76179497
PAW double counting = 5853.32438952 -5791.85465712
entropy T*S EENTRO = 0.01506755
eigenvalues EBANDS = -566.25702070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30901955 eV
energy without entropy = -91.32408710 energy(sigma->0) = -91.31404207
--------------------------------------------------------------------------------------------------------
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 -79.7120 2 -79.6913 3 -79.7109 4 -79.7317 5 -93.1413
6 -93.1517 7 -93.1823 8 -93.1576 9 -39.6865 10 -39.6557
11 -39.6921 12 -39.6485 13 -39.7126 14 -39.7283 15 -40.3506
16 -39.6651 17 -39.6858 18 -40.3728
E-fermi : -5.7397 XC(G=0): -2.5942 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3076 2.00000
2 -23.7845 2.00000
3 -23.7780 2.00000
4 -23.2328 2.00000
5 -14.2651 2.00000
6 -13.0850 2.00000
7 -12.9834 2.00000
8 -11.0395 2.00000
9 -10.3050 2.00000
10 -9.6861 2.00000
11 -9.4933 2.00000
12 -9.2198 2.00000
13 -9.1505 2.00000
14 -8.9149 2.00000
15 -8.7368 2.00000
16 -8.4883 2.00000
17 -8.0846 2.00000
18 -7.6751 2.00000
19 -7.6372 2.00000
20 -7.1562 2.00000
21 -6.9573 2.00000
22 -6.8246 2.00000
23 -6.2153 2.00392
24 -6.1904 2.00648
25 -5.9024 1.98700
26 0.1803 0.00000
27 0.3700 0.00000
28 0.4757 0.00000
29 0.5828 0.00000
30 0.7632 0.00000
31 1.2957 0.00000
32 1.4169 0.00000
33 1.4946 0.00000
34 1.5422 0.00000
35 1.7481 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3080 2.00000
2 -23.7850 2.00000
3 -23.7784 2.00000
4 -23.2333 2.00000
5 -14.2653 2.00000
6 -13.0855 2.00000
7 -12.9835 2.00000
8 -11.0401 2.00000
9 -10.3034 2.00000
10 -9.6882 2.00000
11 -9.4934 2.00000
12 -9.2203 2.00000
13 -9.1517 2.00000
14 -8.9153 2.00000
15 -8.7370 2.00000
16 -8.4889 2.00000
17 -8.0852 2.00000
18 -7.6758 2.00000
19 -7.6382 2.00000
20 -7.1573 2.00000
21 -6.9582 2.00000
22 -6.8257 2.00000
23 -6.2129 2.00412
24 -6.1900 2.00653
25 -5.9092 2.00258
26 0.2838 0.00000
27 0.3563 0.00000
28 0.5617 0.00000
29 0.6521 0.00000
30 0.7408 0.00000
31 0.9644 0.00000
32 1.3628 0.00000
33 1.5096 0.00000
34 1.6438 0.00000
35 1.7045 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3080 2.00000
2 -23.7849 2.00000
3 -23.7785 2.00000
4 -23.2333 2.00000
5 -14.2647 2.00000
6 -13.0871 2.00000
7 -12.9839 2.00000
8 -11.0388 2.00000
9 -10.2798 2.00000
10 -9.6729 2.00000
11 -9.5471 2.00000
12 -9.2926 2.00000
13 -9.1463 2.00000
14 -8.8831 2.00000
15 -8.6499 2.00000
16 -8.4896 2.00000
17 -8.1210 2.00000
18 -7.6685 2.00000
19 -7.6368 2.00000
20 -7.1592 2.00000
21 -6.9529 2.00000
22 -6.8401 2.00000
23 -6.2204 2.00352
24 -6.1929 2.00617
25 -5.8975 1.97435
26 0.2545 0.00000
27 0.4361 0.00000
28 0.4863 0.00000
29 0.6350 0.00000
30 0.9005 0.00000
31 1.1202 0.00000
32 1.2533 0.00000
33 1.5300 0.00000
34 1.5569 0.00000
35 1.7047 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3080 2.00000
2 -23.7850 2.00000
3 -23.7784 2.00000
4 -23.2333 2.00000
5 -14.2653 2.00000
6 -13.0853 2.00000
7 -12.9836 2.00000
8 -11.0400 2.00000
9 -10.3050 2.00000
10 -9.6867 2.00000
11 -9.4937 2.00000
12 -9.2203 2.00000
13 -9.1514 2.00000
14 -8.9155 2.00000
15 -8.7373 2.00000
16 -8.4878 2.00000
17 -8.0857 2.00000
18 -7.6758 2.00000
19 -7.6382 2.00000
20 -7.1575 2.00000
21 -6.9565 2.00000
22 -6.8255 2.00000
23 -6.2158 2.00388
24 -6.1923 2.00624
25 -5.9044 1.99180
26 0.2529 0.00000
27 0.4261 0.00000
28 0.5266 0.00000
29 0.6307 0.00000
30 0.7387 0.00000
31 0.8725 0.00000
32 1.3027 0.00000
33 1.5620 0.00000
34 1.6471 0.00000
35 1.7571 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3081 2.00000
2 -23.7849 2.00000
3 -23.7783 2.00000
4 -23.2333 2.00000
5 -14.2646 2.00000
6 -13.0873 2.00000
7 -12.9839 2.00000
8 -11.0386 2.00000
9 -10.2779 2.00000
10 -9.6744 2.00000
11 -9.5469 2.00000
12 -9.2927 2.00000
13 -9.1470 2.00000
14 -8.8830 2.00000
15 -8.6494 2.00000
16 -8.4894 2.00000
17 -8.1211 2.00000
18 -7.6685 2.00000
19 -7.6370 2.00000
20 -7.1594 2.00000
21 -6.9533 2.00000
22 -6.8399 2.00000
23 -6.2184 2.00367
24 -6.1907 2.00645
25 -5.9035 1.98968
26 0.3160 0.00000
27 0.5188 0.00000
28 0.5466 0.00000
29 0.6705 0.00000
30 0.8964 0.00000
31 1.0367 0.00000
32 1.2575 0.00000
33 1.4154 0.00000
34 1.4668 0.00000
35 1.6068 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3079 2.00000
2 -23.7851 2.00000
3 -23.7785 2.00000
4 -23.2332 2.00000
5 -14.2647 2.00000
6 -13.0871 2.00000
7 -12.9838 2.00000
8 -11.0388 2.00000
9 -10.2795 2.00000
10 -9.6730 2.00000
11 -9.5470 2.00000
12 -9.2927 2.00000
13 -9.1468 2.00000
14 -8.8833 2.00000
15 -8.6498 2.00000
16 -8.4886 2.00000
17 -8.1216 2.00000
18 -7.6685 2.00000
19 -7.6369 2.00000
20 -7.1592 2.00000
21 -6.9516 2.00000
22 -6.8399 2.00000
23 -6.2201 2.00354
24 -6.1938 2.00606
25 -5.8986 1.97744
26 0.3342 0.00000
27 0.3835 0.00000
28 0.5602 0.00000
29 0.7066 0.00000
30 0.9240 0.00000
31 1.0005 0.00000
32 1.2503 0.00000
33 1.3884 0.00000
34 1.5122 0.00000
35 1.7388 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3079 2.00000
2 -23.7848 2.00000
3 -23.7785 2.00000
4 -23.2334 2.00000
5 -14.2654 2.00000
6 -13.0855 2.00000
7 -12.9835 2.00000
8 -11.0401 2.00000
9 -10.3031 2.00000
10 -9.6881 2.00000
11 -9.4933 2.00000
12 -9.2203 2.00000
13 -9.1522 2.00000
14 -8.9155 2.00000
15 -8.7370 2.00000
16 -8.4877 2.00000
17 -8.0858 2.00000
18 -7.6758 2.00000
19 -7.6384 2.00000
20 -7.1578 2.00000
21 -6.9569 2.00000
22 -6.8254 2.00000
23 -6.2125 2.00416
24 -6.1910 2.00640
25 -5.9104 2.00504
26 0.2656 0.00000
27 0.4143 0.00000
28 0.5563 0.00000
29 0.6984 0.00000
30 0.8472 0.00000
31 1.0595 0.00000
32 1.2048 0.00000
33 1.3595 0.00000
34 1.5732 0.00000
35 1.7198 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3076 2.00000
2 -23.7846 2.00000
3 -23.7781 2.00000
4 -23.2329 2.00000
5 -14.2645 2.00000
6 -13.0871 2.00000
7 -12.9836 2.00000
8 -11.0382 2.00000
9 -10.2774 2.00000
10 -9.6741 2.00000
11 -9.5464 2.00000
12 -9.2923 2.00000
13 -9.1472 2.00000
14 -8.8826 2.00000
15 -8.6492 2.00000
16 -8.4881 2.00000
17 -8.1213 2.00000
18 -7.6678 2.00000
19 -7.6364 2.00000
20 -7.1589 2.00000
21 -6.9517 2.00000
22 -6.8391 2.00000
23 -6.2177 2.00373
24 -6.1913 2.00637
25 -5.9040 1.99084
26 0.3349 0.00000
27 0.4695 0.00000
28 0.5695 0.00000
29 0.7008 0.00000
30 0.9995 0.00000
31 1.2079 0.00000
32 1.2177 0.00000
33 1.3729 0.00000
34 1.5453 0.00000
35 1.5843 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
13.684 -16.767 -0.040 -0.021 0.003 0.050 0.027 -0.004
-16.767 20.574 0.051 0.027 -0.004 -0.064 -0.034 0.005
-0.040 0.051 -10.252 0.012 -0.038 12.665 -0.016 0.051
-0.021 0.027 0.012 -10.255 0.062 -0.016 12.669 -0.082
0.003 -0.004 -0.038 0.062 -10.353 0.051 -0.082 12.799
0.050 -0.064 12.665 -0.016 0.051 -15.565 0.021 -0.069
0.027 -0.034 -0.016 12.669 -0.082 0.021 -15.570 0.111
-0.004 0.005 0.051 -0.082 12.799 -0.069 0.111 -15.745
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.139 0.072 -0.012 0.056 0.029 -0.005
0.574 0.140 0.130 0.068 -0.010 0.026 0.013 -0.002
0.139 0.130 2.262 -0.027 0.074 0.277 -0.017 0.052
0.072 0.068 -0.027 2.291 -0.121 -0.017 0.286 -0.084
-0.012 -0.010 0.074 -0.121 2.466 0.052 -0.084 0.416
0.056 0.026 0.277 -0.017 0.052 0.038 -0.005 0.015
0.029 0.013 -0.017 0.286 -0.084 -0.005 0.042 -0.024
-0.005 -0.002 0.052 -0.084 0.416 0.015 -0.024 0.078
------------------------ 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 111.60419 1216.80367 -248.53077 -45.15178 -48.43471 -728.86254
Hartree 812.92854 1672.03646 562.85381 -40.91741 -33.63078 -472.36384
E(xc) -204.48029 -203.93367 -204.69634 0.02008 -0.10691 -0.67280
Local -1503.13867 -3448.63355 -901.83986 88.18481 78.52943 1175.83211
n-local 14.71156 14.53160 15.19793 -0.17647 0.53061 0.95835
augment 7.61680 6.94877 7.87148 -0.03452 0.03425 0.77416
Kinetic 749.98291 732.02306 757.96440 -2.58033 3.04628 24.43107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2419036 -2.6905961 -3.6462943 -0.6556242 -0.0318340 0.0965152
in kB -5.1941044 -4.3108121 -5.8420101 -1.0504263 -0.0510037 0.1546345
external PRESSURE = -5.1156422 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.187E+03 0.650E+02 0.353E+02 -.203E+03 -.737E+02 -.114E+01 0.164E+02 0.867E+01 0.202E-03 0.244E-03 0.264E-03
-.128E+03 -.452E+02 0.164E+03 0.132E+03 0.470E+02 -.183E+03 -.405E+01 -.182E+01 0.189E+02 0.199E-03 0.234E-03 -.261E-03
0.747E+02 0.646E+02 -.194E+03 -.709E+02 -.713E+02 0.215E+03 -.378E+01 0.669E+01 -.202E+02 -.230E-03 0.110E-03 0.585E-03
0.912E+02 -.150E+03 0.123E+02 -.104E+03 0.158E+03 -.204E+02 0.124E+02 -.855E+01 0.812E+01 0.155E-03 0.269E-03 0.204E-03
0.117E+03 0.140E+03 -.108E+02 -.120E+03 -.142E+03 0.106E+02 0.258E+01 0.222E+01 0.237E+00 -.121E-02 0.345E-03 0.117E-02
-.167E+03 0.801E+02 0.367E+02 0.171E+03 -.809E+02 -.366E+02 -.336E+01 0.821E+00 -.225E-01 0.103E-02 0.109E-02 -.457E-03
0.105E+03 -.893E+02 -.134E+03 -.107E+03 0.908E+02 0.136E+03 0.190E+01 -.148E+01 -.249E+01 0.102E-03 -.420E-03 0.177E-03
-.755E+02 -.155E+03 0.562E+02 0.771E+02 0.158E+03 -.573E+02 -.171E+01 -.295E+01 0.106E+01 0.116E-03 -.247E-03 -.116E-03
0.108E+02 0.420E+02 -.281E+02 -.109E+02 -.447E+02 0.299E+02 0.668E-01 0.266E+01 -.182E+01 -.722E-04 -.324E-04 0.747E-04
0.456E+02 0.141E+02 0.275E+02 -.480E+02 -.140E+02 -.295E+02 0.244E+01 -.115E+00 0.199E+01 -.857E-04 0.192E-05 0.522E-04
-.303E+02 0.256E+02 0.390E+02 0.316E+02 -.270E+02 -.416E+02 -.123E+01 0.145E+01 0.259E+01 0.675E-04 0.295E-04 -.630E-04
-.450E+02 0.779E+01 -.294E+02 0.470E+02 -.773E+01 0.317E+02 -.201E+01 -.150E+00 -.239E+01 0.639E-04 0.570E-04 0.172E-04
0.510E+02 -.158E+02 -.994E+01 -.541E+02 0.164E+02 0.969E+01 0.313E+01 -.590E+00 0.240E+00 0.200E-04 -.243E-04 0.598E-04
-.640E+01 -.236E+02 -.487E+02 0.765E+01 0.248E+02 0.514E+02 -.123E+01 -.120E+01 -.269E+01 -.490E-05 -.130E-04 0.738E-05
-.149E+00 -.212E+02 0.223E+02 0.253E+01 0.242E+02 -.254E+02 -.249E+01 -.296E+01 0.318E+01 -.248E-05 -.319E-04 0.544E-04
0.236E+01 -.315E+02 0.434E+02 -.314E+01 0.332E+02 -.461E+02 0.766E+00 -.163E+01 0.269E+01 0.352E-04 -.224E-05 -.389E-05
-.384E+02 -.335E+02 -.186E+02 0.405E+02 0.349E+02 0.203E+02 -.211E+01 -.155E+01 -.172E+01 -.478E-04 -.209E-04 -.190E-04
0.247E+02 -.533E+01 -.562E+01 -.272E+02 0.247E+01 0.871E+01 0.252E+01 0.300E+01 -.316E+01 0.547E-04 0.374E-04 0.129E-05
-----------------------------------------------------------------------------------------------
-.270E+01 -.102E+02 -.131E+02 0.355E-14 -.320E-13 -.480E-13 0.269E+01 0.102E+02 0.131E+02 0.394E-03 0.163E-02 0.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70898 2.20827 4.89912 0.116853 0.058380 -0.022327
5.67613 4.59413 4.02596 0.029546 0.005296 0.046196
3.25456 3.50374 6.78752 0.012112 0.016535 -0.038273
3.72419 5.80802 5.44206 0.014810 -0.041447 0.067977
3.31773 2.20597 5.76990 -0.064108 0.017613 0.068459
6.05142 3.05289 4.45746 -0.006217 -0.012537 0.005115
2.99908 5.13096 6.75889 0.064989 0.014019 -0.124109
5.08106 6.04004 4.53409 -0.074256 -0.050032 -0.007959
3.28671 0.98159 6.60748 0.010441 -0.007866 0.004940
2.16333 2.26484 4.82762 0.032917 -0.012761 -0.007736
6.62461 2.37895 3.26391 0.007531 0.005320 0.051420
7.01061 3.11838 5.60189 -0.046741 -0.085518 -0.038618
1.54245 5.40699 6.64710 -0.003854 0.011042 -0.010081
3.57547 5.69102 8.01015 0.017570 -0.001140 -0.012669
3.32193 8.61177 4.26786 -0.107224 0.027411 0.072230
4.72723 6.79303 3.30587 -0.020199 -0.006323 0.047863
6.09029 6.76981 5.35941 -0.008702 -0.079901 -0.030516
2.94510 8.16477 4.74428 0.024532 0.141909 -0.071913
-----------------------------------------------------------------------------------
total drift: -0.004688 -0.002479 0.001316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3090195504 eV
energy without entropy= -91.3240870972 energy(sigma->0) = -91.31404207
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.215
2 1.237 2.973 0.005 4.214
3 1.238 2.966 0.005 4.210
4 1.235 2.973 0.005 4.212
5 0.673 0.956 0.304 1.932
6 0.671 0.953 0.304 1.929
7 0.673 0.953 0.302 1.928
8 0.672 0.952 0.303 1.927
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.71 1.23 26.10
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 158.361
User time (sec): 157.557
System time (sec): 0.804
Elapsed time (sec): 158.578
Maximum memory used (kb): 896388.
Average memory used (kb): N/A
Minor page faults: 139974
Major page faults: 0
Voluntary context switches: 3039