./iterations/neb0_image09_iter131_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 02:35:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 5 1.64 6 1.64
2 0.563 0.452 0.400- 6 1.64 8 1.64
3 0.326 0.352 0.677- 7 1.65 5 1.65
4 0.371 0.582 0.541- 7 1.64 8 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.298 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.599 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.338 0.100 0.677- 5 1.48
10 0.218 0.211 0.493- 5 1.49
11 0.659 0.230 0.325- 6 1.48
12 0.703 0.307 0.556- 6 1.49
13 0.152 0.539 0.657- 7 1.49
14 0.352 0.573 0.796- 7 1.49
15 0.322 0.887 0.417- 18 0.75
16 0.475 0.677 0.331- 8 1.48
17 0.613 0.665 0.536- 8 1.49
18 0.301 0.853 0.481- 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)
0.471845180 0.214802070 0.494127010
0.563009690 0.452265190 0.400317860
0.326457240 0.352316800 0.677128860
0.371073920 0.581712010 0.540511280
0.334852260 0.216142750 0.584629580
0.603839850 0.299277670 0.444436190
0.297638980 0.514167800 0.671151260
0.508497930 0.598695680 0.451637560
0.338305500 0.099942250 0.676688270
0.217721020 0.211028620 0.492751010
0.658969940 0.230452440 0.325028410
0.702654140 0.307060610 0.555985820
0.151733580 0.539162460 0.657027660
0.352264380 0.573374040 0.796198850
0.322230930 0.886900340 0.416683140
0.475199800 0.677386930 0.330549430
0.612580220 0.664977250 0.535681080
0.301211570 0.852853040 0.480524670
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)
0.47184518 0.21480207 0.49412701
0.56300969 0.45226519 0.40031786
0.32645724 0.35231680 0.67712886
0.37107392 0.58171201 0.54051128
0.33485226 0.21614275 0.58462958
0.60383985 0.29927767 0.44443619
0.29763898 0.51416780 0.67115126
0.50849793 0.59869568 0.45163756
0.33830550 0.09994225 0.67668827
0.21772102 0.21102862 0.49275101
0.65896994 0.23045244 0.32502841
0.70265414 0.30706061 0.55598582
0.15173358 0.53916246 0.65702766
0.35226438 0.57337404 0.79619885
0.32223093 0.88690034 0.41668314
0.47519980 0.67738693 0.33054943
0.61258022 0.66497725 0.53568108
0.30121157 0.85285304 0.48052467
position of ions in cartesian coordinates (Angst):
4.71845180 2.14802070 4.94127010
5.63009690 4.52265190 4.00317860
3.26457240 3.52316800 6.77128860
3.71073920 5.81712010 5.40511280
3.34852260 2.16142750 5.84629580
6.03839850 2.99277670 4.44436190
2.97638980 5.14167800 6.71151260
5.08497930 5.98695680 4.51637560
3.38305500 0.99942250 6.76688270
2.17721020 2.11028620 4.92751010
6.58969940 2.30452440 3.25028410
7.02654140 3.07060610 5.55985820
1.51733580 5.39162460 6.57027660
3.52264380 5.73374040 7.96198850
3.22230930 8.86900340 4.16683140
4.75199800 6.77386930 3.30549430
6.12580220 6.64977250 5.35681080
3.01211570 8.52853040 4.80524670
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 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) : 0.3743516E+03 (-0.1428016E+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 = 1073.61926839
-Hartree energ DENC = -2865.26348969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06540874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01937372
eigenvalues EBANDS = -266.81374011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.35163902 eV
energy without entropy = 374.33226531 energy(sigma->0) = 374.34518112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719075E+03 (-0.3596216E+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 = 1073.61926839
-Hartree energ DENC = -2865.26348969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06540874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00363497
eigenvalues EBANDS = -638.70551369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.44412669 eV
energy without entropy = 2.44049173 energy(sigma->0) = 2.44291504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9913727E+02 (-0.9880078E+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 = 1073.61926839
-Hartree energ DENC = -2865.26348969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06540874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01441633
eigenvalues EBANDS = -737.85356100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69313925 eV
energy without entropy = -96.70755558 energy(sigma->0) = -96.69794469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4537805E+01 (-0.4528205E+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 = 1073.61926839
-Hartree energ DENC = -2865.26348969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06540874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01859826
eigenvalues EBANDS = -742.39554758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23094389 eV
energy without entropy = -101.24954216 energy(sigma->0) = -101.23714332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8959646E-01 (-0.8955698E-01)
number of electron 50.0000035 magnetization
augmentation part 2.6983408 magnetization
Broyden mixing:
rms(total) = 0.22670E+01 rms(broyden)= 0.22661E+01
rms(prec ) = 0.27703E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -2865.26348969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06540874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01826579
eigenvalues EBANDS = -742.48481156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32054035 eV
energy without entropy = -101.33880614 energy(sigma->0) = -101.32662895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8649854E+01 (-0.3087251E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1297450 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11892E+01
rms(prec ) = 0.13218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -2967.16687420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89486168
PAW double counting = 3153.49390460 -3091.88240145
entropy T*S EENTRO = 0.01728836
eigenvalues EBANDS = -637.28188523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67068666 eV
energy without entropy = -92.68797502 energy(sigma->0) = -92.67644944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8650506E+00 (-0.1709807E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0438893 magnetization
Broyden mixing:
rms(total) = 0.47957E+00 rms(broyden)= 0.47950E+00
rms(prec ) = 0.58354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1129 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -2993.46994755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06799828
PAW double counting = 4865.62922173 -4804.14111449
entropy T*S EENTRO = 0.01534916
eigenvalues EBANDS = -612.16156275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80563604 eV
energy without entropy = -91.82098521 energy(sigma->0) = -91.81075243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3764102E+00 (-0.5442622E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0627339 magnetization
Broyden mixing:
rms(total) = 0.16288E+00 rms(broyden)= 0.16287E+00
rms(prec ) = 0.22212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1941 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3009.12746013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37092724
PAW double counting = 5634.32389294 -5572.84655539
entropy T*S EENTRO = 0.01415912
eigenvalues EBANDS = -597.41860919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42922583 eV
energy without entropy = -91.44338494 energy(sigma->0) = -91.43394553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8200709E-01 (-0.1308076E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0650031 magnetization
Broyden mixing:
rms(total) = 0.42361E-01 rms(broyden)= 0.42339E-01
rms(prec ) = 0.85705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
2.4406 1.0968 1.0968 1.6864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3024.90761483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37323937
PAW double counting = 5934.57430013 -5873.14949478
entropy T*S EENTRO = 0.01412776
eigenvalues EBANDS = -582.50619598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34721874 eV
energy without entropy = -91.36134650 energy(sigma->0) = -91.35192799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8741197E-02 (-0.4557404E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0542893 magnetization
Broyden mixing:
rms(total) = 0.30346E-01 rms(broyden)= 0.30333E-01
rms(prec ) = 0.53402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6486
2.4838 2.4838 0.9510 1.1621 1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3034.86432098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76350733
PAW double counting = 5947.54927789 -5886.13974181
entropy T*S EENTRO = 0.01445537
eigenvalues EBANDS = -572.91607492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33847754 eV
energy without entropy = -91.35293291 energy(sigma->0) = -91.34329600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4402249E-02 (-0.1282447E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0615982 magnetization
Broyden mixing:
rms(total) = 0.14137E-01 rms(broyden)= 0.14128E-01
rms(prec ) = 0.29844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
2.8128 1.9515 1.9515 0.9518 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3036.06427049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66820787
PAW double counting = 5866.14761239 -5804.69064041
entropy T*S EENTRO = 0.01439522
eigenvalues EBANDS = -571.67260395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34287979 eV
energy without entropy = -91.35727501 energy(sigma->0) = -91.34767820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2987016E-02 (-0.2953779E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0619249 magnetization
Broyden mixing:
rms(total) = 0.11037E-01 rms(broyden)= 0.11036E-01
rms(prec ) = 0.19273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
3.6692 2.5661 2.0021 0.9758 1.0242 1.1490 1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3039.13275305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76990068
PAW double counting = 5883.74468001 -5822.28503081
entropy T*S EENTRO = 0.01435564
eigenvalues EBANDS = -568.71143885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34586681 eV
energy without entropy = -91.36022245 energy(sigma->0) = -91.35065202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3787695E-02 (-0.1465304E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0595441 magnetization
Broyden mixing:
rms(total) = 0.44976E-02 rms(broyden)= 0.44945E-02
rms(prec ) = 0.88819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8573
4.3198 2.5299 2.1707 1.5125 0.9508 1.0454 1.1649 1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3040.73509507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78377384
PAW double counting = 5883.59319830 -5822.13438643
entropy T*S EENTRO = 0.01439837
eigenvalues EBANDS = -567.12596309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34965450 eV
energy without entropy = -91.36405287 energy(sigma->0) = -91.35445396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3484973E-02 (-0.6960239E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0591571 magnetization
Broyden mixing:
rms(total) = 0.34932E-02 rms(broyden)= 0.34907E-02
rms(prec ) = 0.56163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
5.3971 2.6396 2.3474 1.5062 0.9114 1.0663 1.0663 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3041.34777870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79026859
PAW double counting = 5890.51519819 -5829.05757211
entropy T*S EENTRO = 0.01443931
eigenvalues EBANDS = -566.52211433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35313948 eV
energy without entropy = -91.36757879 energy(sigma->0) = -91.35795258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1183893E-02 (-0.1313487E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0586927 magnetization
Broyden mixing:
rms(total) = 0.34477E-02 rms(broyden)= 0.34473E-02
rms(prec ) = 0.48782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
6.1289 2.7618 2.3181 1.9486 1.2263 1.2263 0.9495 0.9495 1.1279 1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3041.55121903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79592224
PAW double counting = 5892.25514211 -5830.79903294
entropy T*S EENTRO = 0.01441965
eigenvalues EBANDS = -566.32397497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35432337 eV
energy without entropy = -91.36874302 energy(sigma->0) = -91.35912992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1428390E-02 (-0.3951558E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0598439 magnetization
Broyden mixing:
rms(total) = 0.21307E-02 rms(broyden)= 0.21277E-02
rms(prec ) = 0.29464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0082
6.8531 3.2075 2.5468 1.9436 1.1578 1.1578 0.9560 0.9560 1.2140 1.0490
1.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3041.38964665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78115257
PAW double counting = 5885.07608461 -5823.61725574
entropy T*S EENTRO = 0.01438539
eigenvalues EBANDS = -566.47489152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35575176 eV
energy without entropy = -91.37013715 energy(sigma->0) = -91.36054689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3001017E-03 (-0.6951730E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0597669 magnetization
Broyden mixing:
rms(total) = 0.11544E-02 rms(broyden)= 0.11539E-02
rms(prec ) = 0.15689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9664
7.0068 3.3284 2.5548 2.1301 1.4705 1.0672 1.0672 1.1375 1.1375 0.9148
0.9148 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3041.41119736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78197141
PAW double counting = 5886.70848417 -5825.25035643
entropy T*S EENTRO = 0.01440636
eigenvalues EBANDS = -566.45377960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35605186 eV
energy without entropy = -91.37045822 energy(sigma->0) = -91.36085398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2405485E-03 (-0.4018079E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0597989 magnetization
Broyden mixing:
rms(total) = 0.10788E-02 rms(broyden)= 0.10783E-02
rms(prec ) = 0.13616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0221
7.2444 4.0361 2.5056 2.5056 1.8014 1.1589 1.1589 1.0824 1.0824 0.9199
0.9199 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3041.36151329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77931131
PAW double counting = 5885.49299528 -5824.03444589
entropy T*S EENTRO = 0.01441048
eigenvalues EBANDS = -566.50146988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35629241 eV
energy without entropy = -91.37070289 energy(sigma->0) = -91.36109590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1164367E-03 (-0.1297512E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0596259 magnetization
Broyden mixing:
rms(total) = 0.51264E-03 rms(broyden)= 0.51248E-03
rms(prec ) = 0.66715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0267
7.6016 4.3447 2.7351 2.4314 1.8909 1.0164 1.0164 1.1563 1.1563 0.9433
1.0122 1.0122 1.0283 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3041.37026201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78036515
PAW double counting = 5886.43184100 -5824.97372003
entropy T*S EENTRO = 0.01441034
eigenvalues EBANDS = -566.49346287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35640885 eV
energy without entropy = -91.37081918 energy(sigma->0) = -91.36121229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3335412E-04 (-0.9694407E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0594819 magnetization
Broyden mixing:
rms(total) = 0.20545E-03 rms(broyden)= 0.20485E-03
rms(prec ) = 0.28965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.7393 4.5423 2.6844 2.6844 1.7293 1.7293 0.9848 0.9848 1.1755 1.1755
1.1175 1.1175 0.9303 0.9303 0.8205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3041.37977234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78118834
PAW double counting = 5886.73362127 -5825.27560935
entropy T*S EENTRO = 0.01440500
eigenvalues EBANDS = -566.48469470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35644220 eV
energy without entropy = -91.37084720 energy(sigma->0) = -91.36124387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2115652E-04 (-0.4764883E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0595142 magnetization
Broyden mixing:
rms(total) = 0.31088E-03 rms(broyden)= 0.31079E-03
rms(prec ) = 0.39306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
7.8482 4.7343 2.7294 2.7294 1.8781 1.8781 0.9973 0.9973 1.1927 1.1927
1.1149 1.1149 0.9047 0.9047 0.8690 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3041.37108044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78069623
PAW double counting = 5886.59691323 -5825.13874077
entropy T*S EENTRO = 0.01440353
eigenvalues EBANDS = -566.49307472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35646336 eV
energy without entropy = -91.37086689 energy(sigma->0) = -91.36126453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3840002E-05 (-0.8026062E-07)
number of electron 50.0000029 magnetization
augmentation part 2.0595142 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.61926839
-Hartree energ DENC = -3041.37284937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78079960
PAW double counting = 5886.66288805 -5825.20472393
entropy T*S EENTRO = 0.01440492
eigenvalues EBANDS = -566.49140605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35646720 eV
energy without entropy = -91.37087212 energy(sigma->0) = -91.36126884
--------------------------------------------------------------------------------------------------------
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 -79.6959 2 -79.7016 3 -79.7290 4 -79.7356 5 -93.1404
6 -93.1389 7 -93.1629 8 -93.1480 9 -39.6842 10 -39.6629
11 -39.6967 12 -39.6393 13 -39.6988 14 -39.6983 15 -40.3846
16 -39.6813 17 -39.6750 18 -40.3939
E-fermi : -5.7281 XC(G=0): -2.5975 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3179 2.00000
2 -23.7925 2.00000
3 -23.7912 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.570 0.052 0.025 -0.003 -0.066 -0.032 0.004
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-0.020 0.025 0.013 -10.256 0.065 -0.017 12.669 -0.087
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0.025 -0.032 -0.017 12.669 -0.087 0.023 -15.570 0.117
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 86.92865 1237.41799 -250.72949 -61.96385 -55.44781 -732.68007
Hartree 794.43823 1689.25892 557.67747 -48.03536 -36.19786 -473.78944
E(xc) -204.57833 -204.00392 -204.67518 -0.01852 -0.10594 -0.65446
Local -1461.76605 -3486.76231 -892.38517 109.98963 87.58950 1181.18777
n-local 15.13763 14.52420 14.94921 -0.12045 0.35636 0.84820
augment 7.62505 6.96283 7.88329 0.02593 0.05959 0.79256
Kinetic 751.62936 732.35790 756.53594 -0.07543 3.58510 24.18216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0524229 -2.7113383 -3.2108729 -0.1980395 -0.1610479 -0.1132770
in kB -4.8905228 -4.3440447 -5.1443877 -0.3172944 -0.2580273 -0.1814899
external PRESSURE = -4.7929851 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.186E+03 0.585E+02 0.364E+02 -.203E+03 -.667E+02 -.103E+01 0.167E+02 0.817E+01 0.842E-04 0.524E-03 0.366E-03
-.120E+03 -.422E+02 0.168E+03 0.123E+03 0.435E+02 -.187E+03 -.251E+01 -.128E+01 0.190E+02 0.198E-03 0.257E-03 -.511E-03
0.745E+02 0.561E+02 -.191E+03 -.705E+02 -.615E+02 0.210E+03 -.405E+01 0.530E+01 -.192E+02 -.379E-04 -.451E-04 0.695E-03
0.927E+02 -.156E+03 0.182E+02 -.105E+03 0.166E+03 -.267E+02 0.126E+02 -.986E+01 0.847E+01 -.966E-04 0.230E-03 -.312E-05
0.113E+03 0.140E+03 -.221E+02 -.116E+03 -.142E+03 0.221E+02 0.251E+01 0.239E+01 0.353E-01 -.112E-02 0.517E-03 0.121E-02
-.167E+03 0.785E+02 0.403E+02 0.171E+03 -.795E+02 -.402E+02 -.335E+01 0.933E+00 -.109E+00 0.911E-03 0.119E-02 -.527E-03
0.109E+03 -.899E+02 -.130E+03 -.111E+03 0.916E+02 0.132E+03 0.178E+01 -.163E+01 -.220E+01 0.212E-03 -.464E-03 0.292E-05
-.795E+02 -.153E+03 0.570E+02 0.811E+02 0.156E+03 -.577E+02 -.164E+01 -.297E+01 0.737E+00 -.413E-04 -.400E-03 -.732E-04
0.848E+01 0.407E+02 -.317E+02 -.840E+01 -.433E+02 0.337E+02 -.794E-01 0.253E+01 -.200E+01 -.804E-04 -.499E-04 0.101E-03
0.457E+02 0.162E+02 0.255E+02 -.482E+02 -.164E+02 -.275E+02 0.248E+01 0.120E+00 0.195E+01 -.111E-03 0.985E-05 0.396E-04
-.297E+02 0.258E+02 0.393E+02 0.309E+02 -.273E+02 -.418E+02 -.119E+01 0.149E+01 0.260E+01 0.856E-04 0.180E-04 -.104E-03
-.458E+02 0.723E+01 -.283E+02 0.478E+02 -.710E+01 0.306E+02 -.208E+01 -.165E+00 -.234E+01 0.920E-04 0.662E-04 0.457E-04
0.512E+02 -.152E+02 -.851E+01 -.543E+02 0.158E+02 0.820E+01 0.313E+01 -.539E+00 0.306E+00 -.256E-04 -.187E-04 0.514E-04
-.523E+01 -.246E+02 -.484E+02 0.640E+01 0.258E+02 0.511E+02 -.117E+01 -.127E+01 -.268E+01 0.111E-04 0.651E-05 0.494E-04
0.392E+01 -.128E+02 0.271E+02 -.256E+01 0.151E+02 -.313E+02 -.139E+01 -.225E+01 0.426E+01 0.247E-04 -.224E-04 0.275E-04
0.170E+01 -.323E+02 0.428E+02 -.242E+01 0.340E+02 -.454E+02 0.736E+00 -.171E+01 0.265E+01 0.193E-04 0.207E-04 -.456E-04
-.395E+02 -.322E+02 -.191E+02 0.417E+02 0.335E+02 0.208E+02 -.218E+01 -.140E+01 -.176E+01 -.989E-05 0.119E-05 0.886E-05
0.175E+02 -.102E+01 -.114E+02 -.189E+02 -.121E+01 0.156E+02 0.141E+01 0.229E+01 -.424E+01 0.385E-04 0.569E-06 0.162E-04
-----------------------------------------------------------------------------------------------
-.404E+01 -.873E+01 -.136E+02 0.110E-12 0.105E-12 0.266E-13 0.400E+01 0.870E+01 0.136E+02 0.150E-03 0.184E-02 0.135E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71845 2.14802 4.94127 0.051981 0.030551 -0.016826
5.63010 4.52265 4.00318 -0.000251 0.024387 0.020893
3.26457 3.52317 6.77129 0.006826 -0.020784 -0.021797
3.71074 5.81712 5.40511 0.011322 -0.005307 0.008572
3.34852 2.16143 5.84630 -0.014247 0.000915 0.027241
6.03840 2.99278 4.44436 -0.007985 -0.022868 0.007051
2.97639 5.14168 6.71151 -0.006114 0.032601 -0.005545
5.08498 5.98696 4.51638 -0.024164 -0.025187 -0.009503
3.38305 0.99942 6.76688 0.001804 -0.018205 0.025002
2.17721 2.11029 4.92751 0.004293 -0.000747 -0.006867
6.58970 2.30452 3.25028 -0.001344 0.006905 0.014928
7.02654 3.07061 5.55986 -0.009001 -0.037559 -0.011732
1.51734 5.39162 6.57028 -0.001619 -0.004886 -0.002227
3.52264 5.73374 7.96199 0.006457 -0.008941 -0.002942
3.22231 8.86900 4.16683 -0.030427 0.004264 0.069525
4.75200 6.77387 3.30549 0.013823 0.018051 0.002223
6.12580 6.64977 5.35681 -0.007936 -0.033830 -0.027912
3.01212 8.52853 4.80525 0.006580 0.060640 -0.070086
-----------------------------------------------------------------------------------
total drift: -0.039711 -0.030512 -0.000031
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3564671970 eV
energy without entropy= -91.3708721166 energy(sigma->0) = -91.36126884
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.956 0.306 1.933
7 0.673 0.956 0.305 1.935
8 0.673 0.955 0.304 1.932
9 0.153 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 0.153
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 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.826
User time (sec): 156.978
System time (sec): 0.848
Elapsed time (sec): 158.001
Maximum memory used (kb): 888028.
Average memory used (kb): N/A
Minor page faults: 166560
Major page faults: 0
Voluntary context switches: 2279