iterations/neb0_image02_iter158_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 03:51:28
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 0.464 0.250 0.489- 5 1.64 6 1.64
2 0.529 0.484 0.371- 6 1.64 8 1.65
3 0.320 0.363 0.688- 5 1.64 7 1.65
4 0.268 0.618 0.601- 18 0.97 7 1.65
5 0.329 0.240 0.580- 10 1.48 9 1.49 1 1.64 3 1.64
6 0.586 0.342 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.253 0.509 0.724- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.549 0.647 0.364- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.336 0.112 0.656- 5 1.49
10 0.211 0.243 0.490- 5 1.48
11 0.650 0.267 0.320- 6 1.48
12 0.685 0.371 0.538- 6 1.49
13 0.106 0.492 0.741- 7 1.49
14 0.321 0.558 0.848- 7 1.49
15 0.419 0.709 0.325- 8 1.49
16 0.656 0.683 0.266- 8 1.50
17 0.588 0.702 0.498- 8 1.50
18 0.341 0.683 0.601- 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)
0.463990930 0.250269570 0.488941150
0.528971530 0.483891310 0.370843110
0.319988010 0.363100300 0.688156350
0.268205610 0.618045110 0.601012410
0.328612340 0.239514070 0.580437670
0.586353480 0.342089980 0.430448400
0.252975600 0.509478870 0.724053990
0.548874720 0.647270400 0.364140840
0.335875800 0.111872300 0.656072280
0.211291480 0.242866710 0.489752960
0.649672820 0.266860160 0.319780460
0.684503340 0.371338240 0.538397960
0.106369150 0.491851730 0.741267650
0.320604170 0.557534050 0.848131360
0.419219600 0.708994570 0.324618870
0.655503520 0.683092900 0.265504610
0.588359320 0.701590600 0.498221730
0.340714650 0.682857080 0.601276350
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)
0.46399093 0.25026957 0.48894115
0.52897153 0.48389131 0.37084311
0.31998801 0.36310030 0.68815635
0.26820561 0.61804511 0.60101241
0.32861234 0.23951407 0.58043767
0.58635348 0.34208998 0.43044840
0.25297560 0.50947887 0.72405399
0.54887472 0.64727040 0.36414084
0.33587580 0.11187230 0.65607228
0.21129148 0.24286671 0.48975296
0.64967282 0.26686016 0.31978046
0.68450334 0.37133824 0.53839796
0.10636915 0.49185173 0.74126765
0.32060417 0.55753405 0.84813136
0.41921960 0.70899457 0.32461887
0.65550352 0.68309290 0.26550461
0.58835932 0.70159060 0.49822173
0.34071465 0.68285708 0.60127635
position of ions in cartesian coordinates (Angst):
4.63990930 2.50269570 4.88941150
5.28971530 4.83891310 3.70843110
3.19988010 3.63100300 6.88156350
2.68205610 6.18045110 6.01012410
3.28612340 2.39514070 5.80437670
5.86353480 3.42089980 4.30448400
2.52975600 5.09478870 7.24053990
5.48874720 6.47270400 3.64140840
3.35875800 1.11872300 6.56072280
2.11291480 2.42866710 4.89752960
6.49672820 2.66860160 3.19780460
6.84503340 3.71338240 5.38397960
1.06369150 4.91851730 7.41267650
3.20604170 5.57534050 8.48131360
4.19219600 7.08994570 3.24618870
6.55503520 6.83092900 2.65504610
5.88359320 7.01590600 4.98221730
3.40714650 6.82857080 6.01276350
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1344
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3640088E+03 (-0.1433014E+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 = 865.99761840
-Hartree energ DENC = -2660.33605476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85061116
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00665572
eigenvalues EBANDS = -274.23486744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.00878106 eV
energy without entropy = 364.00212534 energy(sigma->0) = 364.00656249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3621308E+03 (-0.3499644E+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 = 865.99761840
-Hartree energ DENC = -2660.33605476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85061116
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00849976
eigenvalues EBANDS = -636.36750959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.87798296 eV
energy without entropy = 1.86948319 energy(sigma->0) = 1.87514970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9748784E+02 (-0.9715103E+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 = 865.99761840
-Hartree energ DENC = -2660.33605476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85061116
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02227773
eigenvalues EBANDS = -733.86913073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60986021 eV
energy without entropy = -95.63213794 energy(sigma->0) = -95.61728612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4607957E+01 (-0.4597389E+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 = 865.99761840
-Hartree energ DENC = -2660.33605476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85061116
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02905306
eigenvalues EBANDS = -738.48386327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21781742 eV
energy without entropy = -100.24687049 energy(sigma->0) = -100.22750178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9137577E-01 (-0.9134465E-01)
number of electron 50.0000189 magnetization
augmentation part 2.6705857 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01
rms(prec ) = 0.27337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2660.33605476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85061116
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02867478
eigenvalues EBANDS = -738.57486075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30919319 eV
energy without entropy = -100.33786797 energy(sigma->0) = -100.31875145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8629246E+01 (-0.3085910E+01)
number of electron 50.0000164 magnetization
augmentation part 2.1086536 magnetization
Broyden mixing:
rms(total) = 0.11721E+01 rms(broyden)= 0.11718E+01
rms(prec ) = 0.13054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2763.32452761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61646258
PAW double counting = 3107.60249938 -3046.01749833
entropy T*S EENTRO = 0.02366471
eigenvalues EBANDS = -632.21331770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67994738 eV
energy without entropy = -91.70361208 energy(sigma->0) = -91.68783561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8206895E+00 (-0.1841019E+00)
number of electron 50.0000161 magnetization
augmentation part 2.0207182 magnetization
Broyden mixing:
rms(total) = 0.48413E+00 rms(broyden)= 0.48406E+00
rms(prec ) = 0.59055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
1.1433 1.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2789.57339236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71302768
PAW double counting = 4741.49902281 -4680.02511982
entropy T*S EENTRO = 0.02241970
eigenvalues EBANDS = -607.12798549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85925787 eV
energy without entropy = -90.88167758 energy(sigma->0) = -90.86673111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3808478E+00 (-0.5607313E-01)
number of electron 50.0000161 magnetization
augmentation part 2.0446756 magnetization
Broyden mixing:
rms(total) = 0.16888E+00 rms(broyden)= 0.16887E+00
rms(prec ) = 0.22985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2037 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2804.38901598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94179808
PAW double counting = 5452.20848136 -5390.73509687
entropy T*S EENTRO = 0.02167678
eigenvalues EBANDS = -593.15902305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47841008 eV
energy without entropy = -90.50008686 energy(sigma->0) = -90.48563567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8613081E-01 (-0.1371209E-01)
number of electron 50.0000161 magnetization
augmentation part 2.0479553 magnetization
Broyden mixing:
rms(total) = 0.43240E-01 rms(broyden)= 0.43216E-01
rms(prec ) = 0.85749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.3758 1.1072 1.1072 1.4929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2820.46111235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97972882
PAW double counting = 5766.23660399 -5704.82033595
entropy T*S EENTRO = 0.02137868
eigenvalues EBANDS = -577.98131206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39227927 eV
energy without entropy = -90.41365795 energy(sigma->0) = -90.39940549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5591985E-02 (-0.4881601E-02)
number of electron 50.0000160 magnetization
augmentation part 2.0369429 magnetization
Broyden mixing:
rms(total) = 0.32924E-01 rms(broyden)= 0.32909E-01
rms(prec ) = 0.55138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
2.2308 2.2308 0.9008 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2829.23013711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35022990
PAW double counting = 5803.87943310 -5742.47769080
entropy T*S EENTRO = 0.02106912
eigenvalues EBANDS = -569.56236108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38668728 eV
energy without entropy = -90.40775640 energy(sigma->0) = -90.39371032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3213026E-02 (-0.6786446E-03)
number of electron 50.0000160 magnetization
augmentation part 2.0388896 magnetization
Broyden mixing:
rms(total) = 0.14363E-01 rms(broyden)= 0.14362E-01
rms(prec ) = 0.33628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
2.6653 1.9930 1.0740 1.0740 1.2116 1.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2829.98050654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29536499
PAW double counting = 5753.93748965 -5692.50444709
entropy T*S EENTRO = 0.02104951
eigenvalues EBANDS = -568.79162044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38990031 eV
energy without entropy = -90.41094982 energy(sigma->0) = -90.39691681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3296220E-02 (-0.7953931E-03)
number of electron 50.0000161 magnetization
augmentation part 2.0437830 magnetization
Broyden mixing:
rms(total) = 0.13721E-01 rms(broyden)= 0.13709E-01
rms(prec ) = 0.24369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
2.6461 2.6461 0.9714 1.1417 1.1417 1.0585 1.0585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2832.41717725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36235001
PAW double counting = 5749.14094970 -5687.69241196
entropy T*S EENTRO = 0.02083976
eigenvalues EBANDS = -566.44051639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39319653 eV
energy without entropy = -90.41403629 energy(sigma->0) = -90.40014311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2766860E-02 (-0.2064100E-03)
number of electron 50.0000160 magnetization
augmentation part 2.0420331 magnetization
Broyden mixing:
rms(total) = 0.83146E-02 rms(broyden)= 0.83125E-02
rms(prec ) = 0.15375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
3.3937 2.5775 2.0088 0.9198 1.0781 1.0781 1.0574 1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2833.43809819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35291548
PAW double counting = 5729.33916302 -5667.88835187
entropy T*S EENTRO = 0.02081245
eigenvalues EBANDS = -565.41517387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39596339 eV
energy without entropy = -90.41677583 energy(sigma->0) = -90.40290087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2958010E-02 (-0.1282330E-03)
number of electron 50.0000160 magnetization
augmentation part 2.0407576 magnetization
Broyden mixing:
rms(total) = 0.65640E-02 rms(broyden)= 0.65617E-02
rms(prec ) = 0.10021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
4.2861 2.4217 2.4217 1.1392 1.1392 1.0448 0.8961 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2834.91410336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39262936
PAW double counting = 5740.56993603 -5679.11975918
entropy T*S EENTRO = 0.02071026
eigenvalues EBANDS = -563.98110411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39892140 eV
energy without entropy = -90.41963166 energy(sigma->0) = -90.40582482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2144193E-02 (-0.4126618E-04)
number of electron 50.0000160 magnetization
augmentation part 2.0398136 magnetization
Broyden mixing:
rms(total) = 0.47338E-02 rms(broyden)= 0.47327E-02
rms(prec ) = 0.69678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7880
5.2362 2.6701 2.3673 1.5303 1.0373 1.0373 1.0734 1.0734 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2835.46986248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40783944
PAW double counting = 5745.27828031 -5683.83076089
entropy T*S EENTRO = 0.02066834
eigenvalues EBANDS = -563.43999990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40106559 eV
energy without entropy = -90.42173393 energy(sigma->0) = -90.40795504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1460703E-02 (-0.7895084E-04)
number of electron 50.0000160 magnetization
augmentation part 2.0418762 magnetization
Broyden mixing:
rms(total) = 0.35119E-02 rms(broyden)= 0.35075E-02
rms(prec ) = 0.48729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
5.9096 2.9243 2.6455 1.7821 1.0080 1.0080 1.1393 1.1393 1.1521 0.9267
0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2835.36105377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38970520
PAW double counting = 5739.00786877 -5677.55544435
entropy T*S EENTRO = 0.02065896
eigenvalues EBANDS = -563.53703072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40252629 eV
energy without entropy = -90.42318526 energy(sigma->0) = -90.40941262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7968833E-03 (-0.1479845E-04)
number of electron 50.0000160 magnetization
augmentation part 2.0417473 magnetization
Broyden mixing:
rms(total) = 0.21199E-02 rms(broyden)= 0.21196E-02
rms(prec ) = 0.26760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8845
6.4757 3.0486 2.3593 2.3593 1.0279 1.0279 1.1190 1.1190 1.1972 0.8823
1.0138 0.9840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2835.43878726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39039325
PAW double counting = 5741.71348671 -5680.26180656
entropy T*S EENTRO = 0.02067159
eigenvalues EBANDS = -563.46005050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40332318 eV
energy without entropy = -90.42399477 energy(sigma->0) = -90.41021371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2502702E-03 (-0.8016274E-05)
number of electron 50.0000160 magnetization
augmentation part 2.0414810 magnetization
Broyden mixing:
rms(total) = 0.75936E-03 rms(broyden)= 0.75785E-03
rms(prec ) = 0.10711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9302
6.9317 3.4234 2.3785 2.3785 1.0344 1.0344 1.4888 1.2274 1.2274 1.0938
1.0938 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2835.39078469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38745330
PAW double counting = 5742.11609240 -5680.66434708
entropy T*S EENTRO = 0.02065892
eigenvalues EBANDS = -563.50541589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40357345 eV
energy without entropy = -90.42423237 energy(sigma->0) = -90.41045975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1422363E-03 (-0.2163321E-05)
number of electron 50.0000160 magnetization
augmentation part 2.0412142 magnetization
Broyden mixing:
rms(total) = 0.48906E-03 rms(broyden)= 0.48849E-03
rms(prec ) = 0.67642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9338
7.2905 3.9505 2.6216 2.2752 1.6242 1.0392 1.0392 1.1759 1.1759 1.0983
1.0983 0.9515 0.8668 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2835.41359495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38907173
PAW double counting = 5743.42868837 -5681.97737311
entropy T*S EENTRO = 0.02064120
eigenvalues EBANDS = -563.48391852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40371568 eV
energy without entropy = -90.42435688 energy(sigma->0) = -90.41059608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3100067E-04 (-0.3043713E-06)
number of electron 50.0000160 magnetization
augmentation part 2.0412273 magnetization
Broyden mixing:
rms(total) = 0.37354E-03 rms(broyden)= 0.37352E-03
rms(prec ) = 0.49231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9697
7.4991 4.2075 2.4907 2.0999 2.0999 1.4275 1.4275 1.0397 1.0397 1.2029
1.2029 1.0898 0.9257 0.8959 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2835.40199936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38847542
PAW double counting = 5743.23461212 -5681.78310786
entropy T*S EENTRO = 0.02065118
eigenvalues EBANDS = -563.49514778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40374668 eV
energy without entropy = -90.42439787 energy(sigma->0) = -90.41063041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4499569E-04 (-0.8129116E-06)
number of electron 50.0000160 magnetization
augmentation part 2.0412862 magnetization
Broyden mixing:
rms(total) = 0.33067E-03 rms(broyden)= 0.33050E-03
rms(prec ) = 0.42763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9587
7.7121 4.4918 2.6737 2.3751 2.3751 1.5531 1.0492 1.0492 1.0862 1.0862
1.0863 1.0863 0.9804 0.9804 0.8770 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2835.38968347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38815272
PAW double counting = 5742.46255847 -5681.01105396
entropy T*S EENTRO = 0.02066585
eigenvalues EBANDS = -563.50720088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40379168 eV
energy without entropy = -90.42445753 energy(sigma->0) = -90.41068030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6877485E-05 (-0.1791144E-06)
number of electron 50.0000160 magnetization
augmentation part 2.0412862 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.99761840
-Hartree energ DENC = -2835.39208164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38833589
PAW double counting = 5742.48638203 -5681.03489592
entropy T*S EENTRO = 0.02065495
eigenvalues EBANDS = -563.50496346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40379856 eV
energy without entropy = -90.42445351 energy(sigma->0) = -90.41068354
--------------------------------------------------------------------------------------------------------
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 -79.7156 2 -79.6895 3 -79.6269 4 -79.6767 5 -93.0947
6 -93.0995 7 -92.9713 8 -92.8281 9 -39.6864 10 -39.6565
11 -39.6344 12 -39.6497 13 -39.5162 14 -39.6226 15 -39.7602
16 -39.7505 17 -39.8169 18 -43.9857
E-fermi : -5.7984 XC(G=0): -2.6623 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2231 2.00000
2 -24.0321 2.00000
3 -23.6698 2.00000
4 -23.3510 2.00000
5 -14.0869 2.00000
6 -13.3726 2.00000
7 -12.6487 2.00000
8 -11.6131 2.00000
9 -10.5640 2.00000
10 -9.7601 2.00000
11 -9.4664 2.00000
12 -9.3106 2.00000
13 -8.9988 2.00000
14 -8.6154 2.00000
15 -8.4651 2.00000
16 -8.1931 2.00000
17 -7.9159 2.00000
18 -7.6583 2.00000
19 -7.1329 2.00000
20 -6.8483 2.00000
21 -6.7320 2.00000
22 -6.5283 2.00000
23 -6.4603 2.00003
24 -6.1414 2.03580
25 -5.9513 1.96072
26 -0.0537 0.00000
27 0.0777 0.00000
28 0.5328 0.00000
29 0.6108 0.00000
30 0.7108 0.00000
31 1.1296 0.00000
32 1.4049 0.00000
33 1.5232 0.00000
34 1.5557 0.00000
35 1.7225 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2237 2.00000
2 -24.0326 2.00000
3 -23.6703 2.00000
4 -23.3515 2.00000
5 -14.0871 2.00000
6 -13.3729 2.00000
7 -12.6492 2.00000
8 -11.6133 2.00000
9 -10.5635 2.00000
10 -9.7600 2.00000
11 -9.4689 2.00000
12 -9.3110 2.00000
13 -8.9986 2.00000
14 -8.6160 2.00000
15 -8.4650 2.00000
16 -8.1927 2.00000
17 -7.9167 2.00000
18 -7.6589 2.00000
19 -7.1356 2.00000
20 -6.8496 2.00000
21 -6.7330 2.00000
22 -6.5284 2.00000
23 -6.4633 2.00003
24 -6.1350 2.03857
25 -5.9576 1.97796
26 0.0176 0.00000
27 0.1160 0.00000
28 0.5414 0.00000
29 0.6504 0.00000
30 0.7616 0.00000
31 0.8919 0.00000
32 1.2711 0.00000
33 1.4399 0.00000
34 1.6725 0.00000
35 1.7284 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2236 2.00000
2 -24.0325 2.00000
3 -23.6703 2.00000
4 -23.3515 2.00000
5 -14.0866 2.00000
6 -13.3727 2.00000
7 -12.6506 2.00000
8 -11.6136 2.00000
9 -10.5612 2.00000
10 -9.7607 2.00000
11 -9.4671 2.00000
12 -9.3133 2.00000
13 -8.9987 2.00000
14 -8.6149 2.00000
15 -8.4671 2.00000
16 -8.1951 2.00000
17 -7.9184 2.00000
18 -7.6574 2.00000
19 -7.1329 2.00000
20 -6.8487 2.00000
21 -6.7322 2.00000
22 -6.5331 2.00000
23 -6.4587 2.00003
24 -6.1420 2.03552
25 -5.9471 1.94838
26 -0.0371 0.00000
27 0.1104 0.00000
28 0.5150 0.00000
29 0.6240 0.00000
30 0.8954 0.00000
31 1.0085 0.00000
32 1.0740 0.00000
33 1.4758 0.00000
34 1.6013 0.00000
35 1.6785 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2235 2.00000
2 -24.0326 2.00000
3 -23.6702 2.00000
4 -23.3515 2.00000
5 -14.0872 2.00000
6 -13.3727 2.00000
7 -12.6492 2.00000
8 -11.6137 2.00000
9 -10.5638 2.00000
10 -9.7608 2.00000
11 -9.4672 2.00000
12 -9.3117 2.00000
13 -8.9985 2.00000
14 -8.6154 2.00000
15 -8.4655 2.00000
16 -8.1939 2.00000
17 -7.9168 2.00000
18 -7.6590 2.00000
19 -7.1351 2.00000
20 -6.8465 2.00000
21 -6.7325 2.00000
22 -6.5286 2.00000
23 -6.4626 2.00003
24 -6.1423 2.03541
25 -5.9522 1.96331
26 0.0122 0.00000
27 0.1202 0.00000
28 0.5143 0.00000
29 0.6177 0.00000
30 0.7422 0.00000
31 1.0168 0.00000
32 1.2031 0.00000
33 1.4755 0.00000
34 1.5940 0.00000
35 1.6652 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2236 2.00000
2 -24.0325 2.00000
3 -23.6703 2.00000
4 -23.3515 2.00000
5 -14.0866 2.00000
6 -13.3727 2.00000
7 -12.6506 2.00000
8 -11.6135 2.00000
9 -10.5605 2.00000
10 -9.7601 2.00000
11 -9.4692 2.00000
12 -9.3130 2.00000
13 -8.9979 2.00000
14 -8.6150 2.00000
15 -8.4668 2.00000
16 -8.1944 2.00000
17 -7.9188 2.00000
18 -7.6572 2.00000
19 -7.1349 2.00000
20 -6.8492 2.00000
21 -6.7320 2.00000
22 -6.5324 2.00000
23 -6.4608 2.00003
24 -6.1349 2.03863
25 -5.9525 1.96423
26 0.0200 0.00000
27 0.1323 0.00000
28 0.5629 0.00000
29 0.6971 0.00000
30 0.8149 0.00000
31 0.9891 0.00000
32 1.1652 0.00000
33 1.3084 0.00000
34 1.5085 0.00000
35 1.6376 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2236 2.00000
2 -24.0325 2.00000
3 -23.6702 2.00000
4 -23.3516 2.00000
5 -14.0867 2.00000
6 -13.3725 2.00000
7 -12.6507 2.00000
8 -11.6138 2.00000
9 -10.5607 2.00000
10 -9.7609 2.00000
11 -9.4674 2.00000
12 -9.3138 2.00000
13 -8.9977 2.00000
14 -8.6144 2.00000
15 -8.4671 2.00000
16 -8.1954 2.00000
17 -7.9190 2.00000
18 -7.6572 2.00000
19 -7.1344 2.00000
20 -6.8462 2.00000
21 -6.7315 2.00000
22 -6.5327 2.00000
23 -6.4605 2.00003
24 -6.1424 2.03537
25 -5.9471 1.94834
26 -0.0003 0.00000
27 0.1499 0.00000
28 0.5391 0.00000
29 0.6597 0.00000
30 0.8214 0.00000
31 1.0334 0.00000
32 1.1451 0.00000
33 1.2895 0.00000
34 1.5280 0.00000
35 1.6632 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2235 2.00000
2 -24.0325 2.00000
3 -23.6702 2.00000
4 -23.3516 2.00000
5 -14.0871 2.00000
6 -13.3727 2.00000
7 -12.6493 2.00000
8 -11.6135 2.00000
9 -10.5631 2.00000
10 -9.7603 2.00000
11 -9.4691 2.00000
12 -9.3114 2.00000
13 -8.9977 2.00000
14 -8.6151 2.00000
15 -8.4649 2.00000
16 -8.1931 2.00000
17 -7.9171 2.00000
18 -7.6591 2.00000
19 -7.1371 2.00000
20 -6.8472 2.00000
21 -6.7325 2.00000
22 -6.5284 2.00000
23 -6.4647 2.00003
24 -6.1351 2.03853
25 -5.9574 1.97741
26 0.0434 0.00000
27 0.1680 0.00000
28 0.5833 0.00000
29 0.6558 0.00000
30 0.7885 0.00000
31 0.9775 0.00000
32 1.2354 0.00000
33 1.3154 0.00000
34 1.4475 0.00000
35 1.6695 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2231 2.00000
2 -24.0322 2.00000
3 -23.6699 2.00000
4 -23.3512 2.00000
5 -14.0865 2.00000
6 -13.3723 2.00000
7 -12.6505 2.00000
8 -11.6133 2.00000
9 -10.5598 2.00000
10 -9.7602 2.00000
11 -9.4691 2.00000
12 -9.3132 2.00000
13 -8.9967 2.00000
14 -8.6139 2.00000
15 -8.4663 2.00000
16 -8.1942 2.00000
17 -7.9188 2.00000
18 -7.6566 2.00000
19 -7.1358 2.00000
20 -6.8463 2.00000
21 -6.7308 2.00000
22 -6.5321 2.00000
23 -6.4621 2.00003
24 -6.1344 2.03886
25 -5.9520 1.96270
26 0.0562 0.00000
27 0.1683 0.00000
28 0.5460 0.00000
29 0.6697 0.00000
30 0.9147 0.00000
31 1.0972 0.00000
32 1.1478 0.00000
33 1.3028 0.00000
34 1.4144 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
13.685 -16.768 -0.039 -0.016 0.006 0.050 0.020 -0.008
-16.768 20.575 0.050 0.021 -0.008 -0.063 -0.026 0.010
-0.039 0.050 -10.256 0.022 -0.044 12.669 -0.029 0.058
-0.016 0.021 0.022 -10.264 0.067 -0.029 12.681 -0.090
0.006 -0.008 -0.044 0.067 -10.339 0.058 -0.090 12.781
0.050 -0.063 12.669 -0.029 0.058 -15.570 0.039 -0.078
0.020 -0.026 -0.029 12.681 -0.090 0.039 -15.585 0.121
-0.008 0.010 0.058 -0.090 12.781 -0.078 0.121 -15.721
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.137 0.055 -0.022 0.055 0.022 -0.009
0.579 0.140 0.127 0.052 -0.019 0.025 0.010 -0.004
0.137 0.127 2.280 -0.043 0.087 0.285 -0.030 0.060
0.055 0.052 -0.043 2.308 -0.137 -0.030 0.298 -0.092
-0.022 -0.019 0.087 -0.137 2.449 0.060 -0.093 0.399
0.055 0.025 0.285 -0.030 0.060 0.040 -0.009 0.017
0.022 0.010 -0.030 0.298 -0.093 -0.009 0.045 -0.026
-0.009 -0.004 0.060 -0.092 0.399 0.017 -0.026 0.074
------------------------ 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 -31.10915 947.29141 -50.18674 -13.69673 -135.23710 -595.56716
Hartree 723.32525 1369.23507 742.83020 -43.11457 -79.67022 -430.52808
E(xc) -204.24878 -203.47946 -204.41301 0.17242 -0.12121 -0.28717
Local -1273.28518 -2867.56143 -1286.54116 69.13938 209.18165 1014.43992
n-local 16.97802 16.83707 16.01584 0.37625 -0.48129 -0.30471
augment 7.29273 6.29250 8.13800 -0.79152 0.29476 0.40098
Kinetic 750.57531 720.74461 763.89606 -12.21168 5.92533 11.72143
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9387393 -3.1071744 -2.7277459 -0.1264542 -0.1080791 -0.1247844
in kB -4.7083815 -4.9782443 -4.3703327 -0.2026021 -0.1731619 -0.1999268
external PRESSURE = -4.6856528 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.172E+03 0.521E+02 0.455E+02 -.188E+03 -.588E+02 -.235E+01 0.161E+02 0.659E+01 0.396E-04 -.164E-03 0.304E-03
-.181E+02 -.403E+02 0.129E+03 0.275E+01 0.357E+02 -.139E+03 0.153E+02 0.467E+01 0.107E+02 0.324E-04 0.103E-03 -.469E-03
0.174E+02 0.627E+02 -.157E+03 -.626E+01 -.665E+02 0.172E+03 -.111E+02 0.389E+01 -.145E+02 0.695E-04 -.398E-03 0.475E-03
0.105E+03 -.142E+03 0.515E+02 -.133E+03 0.138E+03 -.759E+02 0.280E+02 0.508E+01 0.243E+02 -.406E-03 0.547E-03 -.847E-05
0.102E+03 0.142E+03 -.502E+01 -.104E+03 -.144E+03 0.452E+01 0.275E+01 0.231E+01 0.573E+00 -.809E-03 -.925E-04 0.917E-03
-.159E+03 0.599E+02 0.305E+02 0.163E+03 -.606E+02 -.307E+02 -.407E+01 0.700E+00 0.846E-01 0.674E-03 0.806E-03 -.423E-03
0.850E+02 -.456E+02 -.142E+03 -.869E+02 0.474E+02 0.145E+03 0.187E+01 -.198E+01 -.232E+01 0.192E-04 0.914E-04 -.232E-03
-.448E+02 -.142E+03 0.478E+02 0.450E+02 0.146E+03 -.479E+02 -.231E+00 -.329E+01 0.127E+00 -.111E-03 -.332E-03 0.354E-04
0.621E+01 0.444E+02 -.239E+02 -.605E+01 -.471E+02 0.256E+02 -.156E+00 0.274E+01 -.163E+01 -.735E-04 -.913E-04 0.766E-04
0.444E+02 0.159E+02 0.270E+02 -.470E+02 -.158E+02 -.291E+02 0.251E+01 -.731E-01 0.197E+01 -.754E-04 -.453E-04 0.845E-04
-.311E+02 0.271E+02 0.355E+02 0.325E+02 -.288E+02 -.380E+02 -.138E+01 0.163E+01 0.242E+01 0.522E-04 -.397E-04 -.360E-04
-.443E+02 -.222E+00 -.274E+02 0.464E+02 0.833E+00 0.298E+02 -.209E+01 -.608E+00 -.228E+01 0.802E-04 0.115E-05 0.330E-04
0.488E+02 -.112E+00 -.186E+02 -.519E+02 -.275E+00 0.190E+02 0.315E+01 0.356E+00 -.363E+00 -.513E-04 -.580E-05 0.134E-04
-.976E+01 -.184E+02 -.454E+02 0.112E+02 0.194E+02 0.480E+02 -.141E+01 -.987E+00 -.262E+01 0.714E-05 0.366E-04 0.416E-04
0.247E+02 -.287E+02 0.223E+02 -.275E+02 0.300E+02 -.232E+02 0.275E+01 -.129E+01 0.835E+00 0.315E-04 0.313E-04 0.213E-04
-.297E+02 -.203E+02 0.284E+02 0.318E+02 0.211E+02 -.304E+02 -.220E+01 -.747E+00 0.204E+01 -.186E-04 0.361E-04 -.110E-04
-.218E+02 -.286E+02 -.245E+02 0.226E+02 0.297E+02 0.272E+02 -.841E+00 -.111E+01 -.268E+01 -.347E-04 0.441E-04 0.142E-04
-.560E+02 -.783E+02 -.308E+01 0.620E+02 0.837E+02 0.293E+01 -.603E+01 -.561E+01 0.181E+00 -.279E-03 -.157E-03 0.201E-04
-----------------------------------------------------------------------------------------------
-.245E+02 -.218E+02 -.234E+02 -.284E-13 0.284E-13 -.444E-15 0.245E+02 0.218E+02 0.234E+02 -.853E-03 0.371E-03 0.857E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63991 2.50270 4.88941 0.120105 0.019835 -0.048020
5.28972 4.83891 3.70843 0.024159 0.024475 -0.000133
3.19988 3.63100 6.88156 0.021283 0.056709 0.004194
2.68206 6.18045 6.01012 0.143140 0.254671 -0.110450
3.28612 2.39514 5.80438 -0.016836 0.056692 0.076576
5.86353 3.42090 4.30448 0.022348 0.032625 -0.053063
2.52976 5.09479 7.24054 -0.096508 -0.141791 0.171834
5.48875 6.47270 3.64141 0.006075 0.046562 -0.023845
3.35876 1.11872 6.56072 0.005067 -0.009763 0.028161
2.11291 2.42867 4.89753 -0.115791 -0.008625 -0.058337
6.49673 2.66860 3.19780 0.007394 -0.078738 -0.066914
6.84503 3.71338 5.38398 0.002107 0.002204 0.090088
1.06369 4.91852 7.41268 0.022187 -0.031309 0.019286
3.20604 5.57534 8.48131 -0.013085 0.002110 -0.067716
4.19220 7.08995 3.24619 0.008167 -0.005840 -0.036683
6.55504 6.83093 2.65505 -0.061141 -0.025831 0.039103
5.88359 7.01591 4.98222 -0.014461 -0.045327 0.008012
3.40715 6.82857 6.01276 -0.064209 -0.148659 0.027907
-----------------------------------------------------------------------------------
total drift: 0.019633 0.000449 0.030496
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4037985580 eV
energy without entropy= -90.4244535094 energy(sigma->0) = -90.41068354
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.005 4.219
2 1.234 2.973 0.005 4.213
3 1.236 2.972 0.005 4.213
4 1.244 2.948 0.010 4.202
5 0.672 0.961 0.310 1.943
6 0.671 0.962 0.310 1.942
7 0.674 0.961 0.300 1.935
8 0.686 0.978 0.204 1.867
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.617
User time (sec): 158.834
System time (sec): 0.784
Elapsed time (sec): 159.763
Maximum memory used (kb): 893200.
Average memory used (kb): N/A
Minor page faults: 174702
Major page faults: 0
Voluntary context switches: 3346