iterations/neb0_image08_iter171_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 04:27:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 5 1.64 6 1.64
2 0.588 0.458 0.411- 6 1.64 8 1.65
3 0.315 0.348 0.681- 7 1.65 5 1.65
4 0.377 0.569 0.539- 8 1.64 7 1.64
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.301 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.599 0.450- 16 1.49 17 1.49 4 1.64 2 1.65
9 0.330 0.097 0.658- 5 1.49
10 0.218 0.223 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.564- 6 1.49
13 0.157 0.549 0.661- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.317 0.894 0.465- 18 0.76
16 0.468 0.667 0.325- 8 1.49
17 0.607 0.683 0.528- 8 1.49
18 0.273 0.834 0.452- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471000700 0.228497620 0.492892120
0.587824080 0.458327730 0.410725070
0.314579560 0.347824240 0.680769330
0.377052550 0.569390150 0.539045770
0.330247470 0.220552660 0.576622960
0.612042440 0.300557480 0.449993780
0.300863910 0.511887540 0.672954000
0.511853920 0.598957170 0.450230470
0.330020180 0.096551400 0.658464190
0.218296550 0.222581740 0.478178040
0.662993660 0.231096320 0.329328460
0.707955000 0.291039200 0.564031790
0.157236630 0.548847570 0.660912520
0.363734590 0.567968900 0.795717660
0.316992790 0.894106610 0.465324990
0.467797370 0.667098560 0.325372230
0.606836270 0.683449470 0.528216700
0.272758590 0.833783530 0.452277710
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)
0.47100070 0.22849762 0.49289212
0.58782408 0.45832773 0.41072507
0.31457956 0.34782424 0.68076933
0.37705255 0.56939015 0.53904577
0.33024747 0.22055266 0.57662296
0.61204244 0.30055748 0.44999378
0.30086391 0.51188754 0.67295400
0.51185392 0.59895717 0.45023047
0.33002018 0.09655140 0.65846419
0.21829655 0.22258174 0.47817804
0.66299366 0.23109632 0.32932846
0.70795500 0.29103920 0.56403179
0.15723663 0.54884757 0.66091252
0.36373459 0.56796890 0.79571766
0.31699279 0.89410661 0.46532499
0.46779737 0.66709856 0.32537223
0.60683627 0.68344947 0.52821670
0.27275859 0.83378353 0.45227771
position of ions in cartesian coordinates (Angst):
4.71000700 2.28497620 4.92892120
5.87824080 4.58327730 4.10725070
3.14579560 3.47824240 6.80769330
3.77052550 5.69390150 5.39045770
3.30247470 2.20552660 5.76622960
6.12042440 3.00557480 4.49993780
3.00863910 5.11887540 6.72954000
5.11853920 5.98957170 4.50230470
3.30020180 0.96551400 6.58464190
2.18296550 2.22581740 4.78178040
6.62993660 2.31096320 3.29328460
7.07955000 2.91039200 5.64031790
1.57236630 5.48847570 6.60912520
3.63734590 5.67968900 7.95717660
3.16992790 8.94106610 4.65324990
4.67797370 6.67098560 3.25372230
6.06836270 6.83449470 5.28216700
2.72758590 8.33783530 4.52277710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4055 (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) : 0.3736678E+03 (-0.1427748E+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 = 1069.56074493
-Hartree energ DENC = -2861.51729830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03873625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00784141
eigenvalues EBANDS = -267.14702913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.66781315 eV
energy without entropy = 373.65997174 energy(sigma->0) = 373.66519935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 871
total energy-change (2. order) :-0.3709822E+03 (-0.3596051E+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 = 1069.56074493
-Hartree energ DENC = -2861.51729830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03873625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01053034
eigenvalues EBANDS = -638.13191094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.68562026 eV
energy without entropy = 2.67508993 energy(sigma->0) = 2.68211015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9940184E+02 (-0.9909863E+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 = 1069.56074493
-Hartree energ DENC = -2861.51729830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03873625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01452731
eigenvalues EBANDS = -737.53775050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71622232 eV
energy without entropy = -96.73074963 energy(sigma->0) = -96.72106475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4489236E+01 (-0.4477576E+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 = 1069.56074493
-Hartree energ DENC = -2861.51729830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03873625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01792515
eigenvalues EBANDS = -742.03038438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20545836 eV
energy without entropy = -101.22338351 energy(sigma->0) = -101.21143341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8940012E-01 (-0.8934884E-01)
number of electron 50.0000143 magnetization
augmentation part 2.7010488 magnetization
Broyden mixing:
rms(total) = 0.22659E+01 rms(broyden)= 0.22650E+01
rms(prec ) = 0.27689E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -2861.51729830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03873625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01760712
eigenvalues EBANDS = -742.11946647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29485848 eV
energy without entropy = -101.31246560 energy(sigma->0) = -101.30072752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8654081E+01 (-0.3097144E+01)
number of electron 50.0000121 magnetization
augmentation part 2.1320534 magnetization
Broyden mixing:
rms(total) = 0.11846E+01 rms(broyden)= 0.11843E+01
rms(prec ) = 0.13166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -2963.37338578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86921739
PAW double counting = 3152.32700053 -3090.71665353
entropy T*S EENTRO = 0.02106854
eigenvalues EBANDS = -636.96392118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64077790 eV
energy without entropy = -92.66184644 energy(sigma->0) = -92.64780075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8571470E+00 (-0.1722528E+00)
number of electron 50.0000119 magnetization
augmentation part 2.0461621 magnetization
Broyden mixing:
rms(total) = 0.47905E+00 rms(broyden)= 0.47898E+00
rms(prec ) = 0.58240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.1175 1.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -2989.70541046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04215525
PAW double counting = 4857.02507761 -4795.53897153
entropy T*S EENTRO = 0.01776348
eigenvalues EBANDS = -611.82014142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78363094 eV
energy without entropy = -91.80139442 energy(sigma->0) = -91.78955210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3732573E+00 (-0.5451075E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0654086 magnetization
Broyden mixing:
rms(total) = 0.16157E+00 rms(broyden)= 0.16156E+00
rms(prec ) = 0.22013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.1921 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3005.22082366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34085878
PAW double counting = 5623.82078571 -5562.34498703
entropy T*S EENTRO = 0.01528428
eigenvalues EBANDS = -597.21738780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41037360 eV
energy without entropy = -91.42565788 energy(sigma->0) = -91.41546836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8012502E-01 (-0.1294139E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0673851 magnetization
Broyden mixing:
rms(total) = 0.41945E-01 rms(broyden)= 0.41924E-01
rms(prec ) = 0.84219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
2.4340 1.0966 1.0966 1.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3020.84905624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33967452
PAW double counting = 5921.86207099 -5860.43975760
entropy T*S EENTRO = 0.01517935
eigenvalues EBANDS = -582.45425571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33024858 eV
energy without entropy = -91.34542792 energy(sigma->0) = -91.33530836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8155089E-02 (-0.4299004E-02)
number of electron 50.0000120 magnetization
augmentation part 2.0571157 magnetization
Broyden mixing:
rms(total) = 0.29600E-01 rms(broyden)= 0.29588E-01
rms(prec ) = 0.52134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
2.4992 2.4992 0.9559 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3030.55341035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72441675
PAW double counting = 5935.76717471 -5874.35964509
entropy T*S EENTRO = 0.01571541
eigenvalues EBANDS = -573.11224105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32209349 eV
energy without entropy = -91.33780890 energy(sigma->0) = -91.32733196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4744283E-02 (-0.1239215E-02)
number of electron 50.0000120 magnetization
augmentation part 2.0640823 magnetization
Broyden mixing:
rms(total) = 0.14218E-01 rms(broyden)= 0.14210E-01
rms(prec ) = 0.29183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
2.7944 1.9269 1.9269 0.9560 1.1639 1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3031.85346640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63522239
PAW double counting = 5854.56521774 -5793.11140255
entropy T*S EENTRO = 0.01566617
eigenvalues EBANDS = -571.77397124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32683777 eV
energy without entropy = -91.34250394 energy(sigma->0) = -91.33205983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2887821E-02 (-0.2637590E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0638092 magnetization
Broyden mixing:
rms(total) = 0.95062E-02 rms(broyden)= 0.95055E-02
rms(prec ) = 0.18148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
3.5654 2.4687 2.1303 1.1532 1.1532 0.9675 0.9675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3034.75175907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73930616
PAW double counting = 5876.16014842 -5814.70572999
entropy T*S EENTRO = 0.01565304
eigenvalues EBANDS = -568.98324028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32972559 eV
energy without entropy = -91.34537863 energy(sigma->0) = -91.33494327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3376207E-02 (-0.1352972E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0621622 magnetization
Broyden mixing:
rms(total) = 0.47183E-02 rms(broyden)= 0.47161E-02
rms(prec ) = 0.92143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7856
3.7967 2.3057 2.3057 0.9442 1.3312 1.2059 1.1975 1.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3036.34204824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75213742
PAW double counting = 5872.67175415 -5811.21571408
entropy T*S EENTRO = 0.01571526
eigenvalues EBANDS = -567.41084243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33310180 eV
energy without entropy = -91.34881706 energy(sigma->0) = -91.33834022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) :-0.3727261E-02 (-0.1111750E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0627954 magnetization
Broyden mixing:
rms(total) = 0.49099E-02 rms(broyden)= 0.49075E-02
rms(prec ) = 0.72007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
5.2426 2.6268 2.2949 1.4925 1.1107 1.1107 0.9183 0.9977 0.9977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3036.79927313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74692449
PAW double counting = 5875.92844926 -5814.47278856
entropy T*S EENTRO = 0.01577756
eigenvalues EBANDS = -566.95181479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33682906 eV
energy without entropy = -91.35260662 energy(sigma->0) = -91.34208825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7422671E-03 (-0.2869970E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0617527 magnetization
Broyden mixing:
rms(total) = 0.36090E-02 rms(broyden)= 0.36081E-02
rms(prec ) = 0.52070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8523
5.7531 2.7346 2.1869 1.9064 1.1354 1.1354 0.9414 0.9414 0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3037.07261520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75684077
PAW double counting = 5880.07128956 -5818.61823330
entropy T*S EENTRO = 0.01577277
eigenvalues EBANDS = -566.68652204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33757133 eV
energy without entropy = -91.35334409 energy(sigma->0) = -91.34282892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9166452E-03 (-0.2359869E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0618508 magnetization
Broyden mixing:
rms(total) = 0.13827E-02 rms(broyden)= 0.13803E-02
rms(prec ) = 0.25065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9771
6.7597 3.1336 2.5397 1.9483 1.1687 1.1687 1.2177 0.9753 0.9497 0.9433
0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3037.05234824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75101642
PAW double counting = 5877.18490377 -5815.73081327
entropy T*S EENTRO = 0.01574897
eigenvalues EBANDS = -566.70289175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33848797 eV
energy without entropy = -91.35423694 energy(sigma->0) = -91.34373763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8935264E-03 (-0.1133726E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0622059 magnetization
Broyden mixing:
rms(total) = 0.15281E-02 rms(broyden)= 0.15276E-02
rms(prec ) = 0.20102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
6.9629 3.4229 2.5597 2.0490 1.7079 1.1499 1.1499 0.9231 0.9231 0.9380
0.9380 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3037.01107447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74757420
PAW double counting = 5876.41363658 -5814.95860802
entropy T*S EENTRO = 0.01573263
eigenvalues EBANDS = -566.74253854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33938150 eV
energy without entropy = -91.35511412 energy(sigma->0) = -91.34462571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2443692E-03 (-0.2207894E-05)
number of electron 50.0000120 magnetization
augmentation part 2.0623000 magnetization
Broyden mixing:
rms(total) = 0.10888E-02 rms(broyden)= 0.10887E-02
rms(prec ) = 0.13865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0690
7.3682 4.1889 2.6878 2.4904 1.7481 0.9761 0.9761 1.1803 1.1803 1.1208
1.1208 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3036.97109561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74532308
PAW double counting = 5874.94875799 -5813.49329501
entropy T*S EENTRO = 0.01573799
eigenvalues EBANDS = -566.78095042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33962587 eV
energy without entropy = -91.35536385 energy(sigma->0) = -91.34487186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1420251E-03 (-0.4580566E-05)
number of electron 50.0000120 magnetization
augmentation part 2.0620279 magnetization
Broyden mixing:
rms(total) = 0.67810E-03 rms(broyden)= 0.67708E-03
rms(prec ) = 0.87401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0153
7.5271 4.4146 2.5928 2.5928 1.7915 0.9861 0.9861 1.1738 1.1738 1.2899
0.9857 0.9857 0.9315 0.7831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3036.97527808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74576221
PAW double counting = 5875.61887737 -5814.16395431
entropy T*S EENTRO = 0.01575165
eigenvalues EBANDS = -566.77682286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33976789 eV
energy without entropy = -91.35551954 energy(sigma->0) = -91.34501844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1508899E-04 (-0.3737369E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0620468 magnetization
Broyden mixing:
rms(total) = 0.46428E-03 rms(broyden)= 0.46426E-03
rms(prec ) = 0.58680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
7.7400 4.5012 2.6689 2.5726 1.8837 1.0458 1.0458 1.3345 1.1681 1.1681
0.9879 0.9879 0.9129 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3036.97577798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74589767
PAW double counting = 5875.73352586 -5814.27854834
entropy T*S EENTRO = 0.01574706
eigenvalues EBANDS = -566.77652337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33978298 eV
energy without entropy = -91.35553004 energy(sigma->0) = -91.34503200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1458837E-04 (-0.4921710E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0620438 magnetization
Broyden mixing:
rms(total) = 0.13158E-03 rms(broyden)= 0.13097E-03
rms(prec ) = 0.17844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9884
7.8950 4.6686 2.7724 2.4311 2.0781 1.7475 1.0303 1.0303 1.1625 1.1625
1.1139 1.1139 0.9513 0.9513 0.8528 0.8528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3036.98045340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74630847
PAW double counting = 5875.90391533 -5814.44900797
entropy T*S EENTRO = 0.01574424
eigenvalues EBANDS = -566.77220035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33979757 eV
energy without entropy = -91.35554181 energy(sigma->0) = -91.34504565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.9351686E-05 (-0.1635792E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0620438 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.56074493
-Hartree energ DENC = -3036.98033033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74628707
PAW double counting = 5875.86198663 -5814.40710085
entropy T*S EENTRO = 0.01574291
eigenvalues EBANDS = -566.77228846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33980692 eV
energy without entropy = -91.35554983 energy(sigma->0) = -91.34505456
--------------------------------------------------------------------------------------------------------
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 -79.7191 2 -79.7057 3 -79.6929 4 -79.7734 5 -93.1518
6 -93.1519 7 -93.1803 8 -93.1735 9 -39.6985 10 -39.6468
11 -39.6752 12 -39.6515 13 -39.6978 14 -39.7229 15 -40.3936
16 -39.6629 17 -39.6674 18 -40.3987
E-fermi : -5.7217 XC(G=0): -2.6043 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3238 2.00000
2 -23.8008 2.00000
3 -23.7827 2.00000
4 -23.2453 2.00000
5 -14.3029 2.00000
6 -13.1795 2.00000
7 -12.9645 2.00000
8 -11.0839 2.00000
9 -10.2701 2.00000
10 -9.6141 2.00000
11 -9.3869 2.00000
12 -9.1848 2.00000
13 -9.1413 2.00000
14 -9.0506 2.00000
15 -8.7769 2.00000
16 -8.5549 2.00000
17 -8.1428 2.00000
18 -7.6630 2.00000
19 -7.5805 2.00000
20 -7.2183 2.00000
21 -6.9952 2.00000
22 -6.8769 2.00000
23 -6.1829 2.00527
24 -6.1649 2.00749
25 -5.8836 1.98487
26 0.1702 0.00000
27 0.3917 0.00000
28 0.5050 0.00000
29 0.5618 0.00000
30 0.7257 0.00000
31 1.2888 0.00000
32 1.3738 0.00000
33 1.4899 0.00000
34 1.6169 0.00000
35 1.6559 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3243 2.00000
2 -23.8013 2.00000
3 -23.7831 2.00000
4 -23.2458 2.00000
5 -14.3031 2.00000
6 -13.1799 2.00000
7 -12.9647 2.00000
8 -11.0844 2.00000
9 -10.2683 2.00000
10 -9.6166 2.00000
11 -9.3866 2.00000
12 -9.1862 2.00000
13 -9.1417 2.00000
14 -9.0510 2.00000
15 -8.7771 2.00000
16 -8.5552 2.00000
17 -8.1436 2.00000
18 -7.6645 2.00000
19 -7.5807 2.00000
20 -7.2191 2.00000
21 -6.9958 2.00000
22 -6.8778 2.00000
23 -6.1844 2.00512
24 -6.1624 2.00785
25 -5.8898 1.99925
26 0.2886 0.00000
27 0.3551 0.00000
28 0.5140 0.00000
29 0.6943 0.00000
30 0.7142 0.00000
31 1.0032 0.00000
32 1.3415 0.00000
33 1.5631 0.00000
34 1.6583 0.00000
35 1.6722 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3244 2.00000
2 -23.8012 2.00000
3 -23.7832 2.00000
4 -23.2458 2.00000
5 -14.3025 2.00000
6 -13.1810 2.00000
7 -12.9652 2.00000
8 -11.0837 2.00000
9 -10.2392 2.00000
10 -9.5979 2.00000
11 -9.4663 2.00000
12 -9.2854 2.00000
13 -9.1809 2.00000
14 -8.8866 2.00000
15 -8.7327 2.00000
16 -8.5557 2.00000
17 -8.1796 2.00000
18 -7.6628 2.00000
19 -7.5777 2.00000
20 -7.2196 2.00000
21 -6.9918 2.00000
22 -6.8893 2.00000
23 -6.1891 2.00465
24 -6.1663 2.00729
25 -5.8788 1.97240
26 0.2562 0.00000
27 0.4016 0.00000
28 0.5028 0.00000
29 0.6461 0.00000
30 0.9020 0.00000
31 1.0356 0.00000
32 1.2702 0.00000
33 1.4939 0.00000
34 1.6646 0.00000
35 1.7166 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3243 2.00000
2 -23.8011 2.00000
3 -23.7832 2.00000
4 -23.2460 2.00000
5 -14.3031 2.00000
6 -13.1798 2.00000
7 -12.9647 2.00000
8 -11.0845 2.00000
9 -10.2700 2.00000
10 -9.6147 2.00000
11 -9.3873 2.00000
12 -9.1856 2.00000
13 -9.1421 2.00000
14 -9.0511 2.00000
15 -8.7772 2.00000
16 -8.5542 2.00000
17 -8.1438 2.00000
18 -7.6641 2.00000
19 -7.5812 2.00000
20 -7.2199 2.00000
21 -6.9942 2.00000
22 -6.8778 2.00000
23 -6.1848 2.00507
24 -6.1652 2.00745
25 -5.8859 1.99031
26 0.2481 0.00000
27 0.4244 0.00000
28 0.5475 0.00000
29 0.6374 0.00000
30 0.7370 0.00000
31 0.8492 0.00000
32 1.3308 0.00000
33 1.4239 0.00000
34 1.6762 0.00000
35 1.7545 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3244 2.00000
2 -23.8011 2.00000
3 -23.7831 2.00000
4 -23.2458 2.00000
5 -14.3026 2.00000
6 -13.1811 2.00000
7 -12.9651 2.00000
8 -11.0836 2.00000
9 -10.2372 2.00000
10 -9.5998 2.00000
11 -9.4655 2.00000
12 -9.2854 2.00000
13 -9.1818 2.00000
14 -8.8863 2.00000
15 -8.7325 2.00000
16 -8.5554 2.00000
17 -8.1799 2.00000
18 -7.6633 2.00000
19 -7.5773 2.00000
20 -7.2195 2.00000
21 -6.9918 2.00000
22 -6.8889 2.00000
23 -6.1903 2.00454
24 -6.1629 2.00777
25 -5.8841 1.98608
26 0.3099 0.00000
27 0.4768 0.00000
28 0.5545 0.00000
29 0.6601 0.00000
30 0.9177 0.00000
31 1.0648 0.00000
32 1.2620 0.00000
33 1.3932 0.00000
34 1.4837 0.00000
35 1.5952 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3243 2.00000
2 -23.8012 2.00000
3 -23.7831 2.00000
4 -23.2458 2.00000
5 -14.3026 2.00000
6 -13.1810 2.00000
7 -12.9651 2.00000
8 -11.0837 2.00000
9 -10.2389 2.00000
10 -9.5980 2.00000
11 -9.4662 2.00000
12 -9.2854 2.00000
13 -9.1814 2.00000
14 -8.8866 2.00000
15 -8.7326 2.00000
16 -8.5547 2.00000
17 -8.1800 2.00000
18 -7.6629 2.00000
19 -7.5775 2.00000
20 -7.2200 2.00000
21 -6.9903 2.00000
22 -6.8891 2.00000
23 -6.1901 2.00456
24 -6.1660 2.00734
25 -5.8803 1.97640
26 0.3201 0.00000
27 0.3814 0.00000
28 0.5530 0.00000
29 0.7206 0.00000
30 0.9248 0.00000
31 1.0213 0.00000
32 1.2443 0.00000
33 1.3366 0.00000
34 1.4946 0.00000
35 1.6909 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.8012 2.00000
3 -23.7832 2.00000
4 -23.2458 2.00000
5 -14.3032 2.00000
6 -13.1799 2.00000
7 -12.9646 2.00000
8 -11.0845 2.00000
9 -10.2680 2.00000
10 -9.6167 2.00000
11 -9.3864 2.00000
12 -9.1865 2.00000
13 -9.1421 2.00000
14 -9.0511 2.00000
15 -8.7769 2.00000
16 -8.5541 2.00000
17 -8.1441 2.00000
18 -7.6644 2.00000
19 -7.5808 2.00000
20 -7.2192 2.00000
21 -6.9944 2.00000
22 -6.8776 2.00000
23 -6.1856 2.00500
24 -6.1620 2.00792
25 -5.8913 2.00253
26 0.2739 0.00000
27 0.3967 0.00000
28 0.5473 0.00000
29 0.7046 0.00000
30 0.8726 0.00000
31 1.0553 0.00000
32 1.1924 0.00000
33 1.3645 0.00000
34 1.5863 0.00000
35 1.7020 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3240 2.00000
2 -23.8008 2.00000
3 -23.7828 2.00000
4 -23.2454 2.00000
5 -14.3025 2.00000
6 -13.1809 2.00000
7 -12.9648 2.00000
8 -11.0833 2.00000
9 -10.2367 2.00000
10 -9.5997 2.00000
11 -9.4651 2.00000
12 -9.2850 2.00000
13 -9.1820 2.00000
14 -8.8861 2.00000
15 -8.7321 2.00000
16 -8.5541 2.00000
17 -8.1800 2.00000
18 -7.6626 2.00000
19 -7.5768 2.00000
20 -7.2188 2.00000
21 -6.9902 2.00000
22 -6.8882 2.00000
23 -6.1909 2.00448
24 -6.1621 2.00789
25 -5.8851 1.98847
26 0.3250 0.00000
27 0.4414 0.00000
28 0.5727 0.00000
29 0.7113 0.00000
30 1.0407 0.00000
31 1.1777 0.00000
32 1.2641 0.00000
33 1.3910 0.00000
34 1.5087 0.00000
35 1.5734 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
13.687 -16.770 -0.031 -0.020 0.000 0.039 0.026 -0.000
-16.770 20.579 0.039 0.026 -0.000 -0.050 -0.033 0.000
-0.031 0.039 -10.246 0.011 -0.038 12.657 -0.015 0.051
-0.020 0.026 0.011 -10.253 0.062 -0.015 12.666 -0.082
0.000 -0.000 -0.038 0.062 -10.361 0.051 -0.082 12.809
0.039 -0.050 12.657 -0.015 0.051 -15.554 0.020 -0.069
0.026 -0.033 -0.015 12.666 -0.082 0.020 -15.566 0.111
-0.000 0.000 0.051 -0.082 12.809 -0.069 0.111 -15.759
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.108 0.069 -0.001 0.044 0.028 -0.000
0.580 0.140 0.100 0.066 -0.000 0.020 0.013 -0.000
0.108 0.100 2.255 -0.029 0.076 0.271 -0.017 0.052
0.069 0.066 -0.029 2.291 -0.120 -0.017 0.284 -0.084
-0.001 -0.000 0.076 -0.120 2.491 0.052 -0.084 0.428
0.044 0.020 0.271 -0.017 0.052 0.036 -0.005 0.015
0.028 0.013 -0.017 0.284 -0.084 -0.005 0.041 -0.024
-0.000 -0.000 0.052 -0.084 0.428 0.015 -0.024 0.082
------------------------ 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 223.72496 1160.73192 -314.89819 -20.07507 -47.92012 -729.52866
Hartree 897.65229 1626.62991 512.69339 -24.69468 -34.94358 -474.47962
E(xc) -204.40381 -203.93182 -204.77484 0.10819 -0.00882 -0.61040
Local -1697.25526 -3346.54456 -788.47206 48.95726 82.49306 1180.51272
n-local 14.66047 14.24821 15.16445 -0.73569 -0.05042 0.90505
augment 7.57309 7.03458 7.97593 -0.02055 0.03218 0.75890
Kinetic 747.20164 731.16633 761.44975 -3.60789 0.48332 22.14136
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3135542 -3.1323712 -3.3285106 -0.0684150 0.0856184 -0.3006495
in kB -5.3089015 -5.0186142 -5.3328642 -0.1096130 0.1371758 -0.4816939
external PRESSURE = -5.2201266 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
-----------------------------------------------------------------------------------------------
-.293E+02 0.176E+03 0.635E+02 0.293E+02 -.189E+03 -.718E+02 -.233E-02 0.126E+02 0.836E+01 0.351E-04 0.276E-05 0.234E-03
-.155E+03 -.520E+02 0.144E+03 0.165E+03 0.553E+02 -.160E+03 -.984E+01 -.328E+01 0.156E+02 0.132E-03 0.104E-03 -.255E-03
0.925E+02 0.652E+02 -.196E+03 -.927E+02 -.726E+02 0.217E+03 0.216E+00 0.739E+01 -.215E+02 -.787E-04 -.260E-04 0.287E-03
0.892E+02 -.146E+03 0.225E+02 -.101E+03 0.152E+03 -.315E+02 0.119E+02 -.566E+01 0.902E+01 -.141E-04 0.217E-03 0.875E-04
0.113E+03 0.141E+03 -.737E+01 -.116E+03 -.144E+03 0.700E+01 0.255E+01 0.239E+01 0.432E+00 -.500E-03 0.806E-04 0.539E-03
-.164E+03 0.879E+02 0.351E+02 0.167E+03 -.896E+02 -.352E+02 -.310E+01 0.168E+01 0.104E+00 0.388E-03 0.690E-03 -.269E-03
0.101E+03 -.979E+02 -.132E+03 -.102E+03 0.996E+02 0.134E+03 0.161E+01 -.167E+01 -.223E+01 0.164E-03 -.389E-04 -.668E-04
-.659E+02 -.158E+03 0.648E+02 0.670E+02 0.161E+03 -.655E+02 -.105E+01 -.326E+01 0.613E+00 -.603E-04 -.338E-03 0.295E-04
0.963E+01 0.424E+02 -.277E+02 -.963E+01 -.450E+02 0.294E+02 0.773E-02 0.267E+01 -.177E+01 -.283E-04 -.275E-04 0.370E-04
0.443E+02 0.147E+02 0.291E+02 -.467E+02 -.147E+02 -.312E+02 0.236E+01 -.354E-01 0.209E+01 -.156E-04 -.116E-05 0.464E-04
-.284E+02 0.269E+02 0.395E+02 0.295E+02 -.284E+02 -.422E+02 -.110E+01 0.151E+01 0.263E+01 0.173E-04 0.149E-04 -.474E-04
-.435E+02 0.120E+02 -.294E+02 0.455E+02 -.122E+02 0.318E+02 -.202E+01 0.213E+00 -.239E+01 0.893E-05 0.451E-04 0.156E-04
0.498E+02 -.189E+02 -.941E+01 -.529E+02 0.197E+02 0.917E+01 0.308E+01 -.787E+00 0.262E+00 0.341E-04 -.689E-05 0.516E-04
-.810E+01 -.243E+02 -.482E+02 0.942E+01 0.255E+02 0.508E+02 -.134E+01 -.119E+01 -.263E+01 -.318E-06 0.168E-04 0.411E-05
-.230E+01 -.176E+02 0.320E+01 0.500E+01 0.213E+02 -.241E+01 -.287E+01 -.391E+01 -.842E+00 0.135E-04 -.452E-04 0.242E-04
0.562E+01 -.303E+02 0.442E+02 -.650E+01 0.317E+02 -.469E+02 0.957E+00 -.147E+01 0.267E+01 0.256E-04 0.397E-05 0.366E-05
-.356E+02 -.364E+02 -.169E+02 0.376E+02 0.382E+02 0.186E+02 -.201E+01 -.179E+01 -.164E+01 -.658E-04 -.189E-04 -.123E-04
0.249E+02 0.503E+01 0.113E+02 -.277E+02 -.873E+01 -.121E+02 0.288E+01 0.393E+01 0.850E+00 0.860E-04 0.411E-04 0.422E-04
-----------------------------------------------------------------------------------------------
-.224E+01 -.933E+01 -.965E+01 -.213E-13 0.107E-13 -.178E-13 0.227E+01 0.934E+01 0.966E+01 0.141E-03 0.713E-03 0.752E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71001 2.28498 4.92892 0.000352 -0.034760 0.025165
5.87824 4.58328 4.10725 -0.041168 0.073101 0.042740
3.14580 3.47824 6.80769 0.046321 -0.017533 -0.107809
3.77053 5.69390 5.39046 -0.041718 -0.004372 0.093442
3.30247 2.20553 5.76623 -0.042450 0.035411 0.054898
6.12042 3.00557 4.49994 -0.029508 -0.020451 -0.006462
3.00864 5.11888 6.72954 -0.001218 0.006637 -0.020403
5.11854 5.98957 4.50230 0.075971 -0.003750 -0.075927
3.30020 0.96551 6.58464 0.007355 0.015502 -0.004336
2.18297 2.22582 4.78178 0.014851 -0.010186 0.017818
6.62994 2.31096 3.29328 0.025637 -0.002284 -0.025142
7.07955 2.91039 5.64032 -0.033969 0.042511 -0.034598
1.57237 5.48848 6.60913 0.022331 0.008364 0.015240
3.63735 5.67969 7.95718 -0.018297 -0.010265 -0.021058
3.16993 8.94107 4.65325 -0.170439 -0.198289 -0.048558
4.67797 6.67099 3.25372 0.068196 -0.088887 0.036326
6.06836 6.83449 5.28217 -0.035471 -0.017987 0.012915
2.72759 8.33784 4.52278 0.153223 0.227236 0.045746
-----------------------------------------------------------------------------------
total drift: 0.027916 0.006586 0.007481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3398069214 eV
energy without entropy= -91.3555498279 energy(sigma->0) = -91.34505456
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.219
2 1.236 2.973 0.005 4.213
3 1.239 2.963 0.005 4.208
4 1.234 2.978 0.005 4.217
5 0.672 0.954 0.304 1.930
6 0.671 0.954 0.307 1.933
7 0.673 0.954 0.303 1.931
8 0.671 0.952 0.305 1.929
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.215
User time (sec): 159.387
System time (sec): 0.828
Elapsed time (sec): 160.428
Maximum memory used (kb): 889888.
Average memory used (kb): N/A
Minor page faults: 161022
Major page faults: 0
Voluntary context switches: 4939