./iterations/neb0_image01_iter237_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:33:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.463 0.258 0.479- 6 1.64 5 1.64
2 0.556 0.477 0.350- 6 1.64 8 1.65
3 0.323 0.372 0.680- 5 1.64 7 1.65
4 0.270 0.636 0.625- 18 0.97 7 1.65
5 0.327 0.250 0.570- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.597 0.338 0.426- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.330 0.121 0.644- 5 1.49
10 0.209 0.259 0.479- 5 1.49
11 0.665 0.250 0.327- 6 1.49
12 0.684 0.370 0.543- 6 1.49
13 0.107 0.494 0.749- 7 1.49
14 0.323 0.544 0.862- 7 1.49
15 0.405 0.680 0.310- 8 1.49
16 0.646 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.358 0.676 0.613- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463109090 0.258137460 0.478699050
0.555746780 0.477472980 0.349845150
0.322571370 0.372080550 0.679645950
0.270189540 0.636244950 0.625178740
0.327058280 0.250074300 0.570084830
0.596500930 0.337851380 0.426141410
0.254164540 0.512309960 0.733476710
0.539826030 0.641030840 0.359579020
0.330308690 0.121095380 0.644463490
0.209215250 0.259347730 0.479000840
0.664672020 0.250426470 0.327195650
0.683526500 0.370096150 0.543096560
0.107425580 0.493950370 0.749245380
0.322846000 0.543986270 0.861848420
0.404994240 0.679775000 0.309727180
0.646278260 0.706931820 0.278571010
0.553493290 0.685823820 0.502360520
0.358159520 0.675882330 0.612897970
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)
0.46310909 0.25813746 0.47869905
0.55574678 0.47747298 0.34984515
0.32257137 0.37208055 0.67964595
0.27018954 0.63624495 0.62517874
0.32705828 0.25007430 0.57008483
0.59650093 0.33785138 0.42614141
0.25416454 0.51230996 0.73347671
0.53982603 0.64103084 0.35957902
0.33030869 0.12109538 0.64446349
0.20921525 0.25934773 0.47900084
0.66467202 0.25042647 0.32719565
0.68352650 0.37009615 0.54309656
0.10742558 0.49395037 0.74924538
0.32284600 0.54398627 0.86184842
0.40499424 0.67977500 0.30972718
0.64627826 0.70693182 0.27857101
0.55349329 0.68582382 0.50236052
0.35815952 0.67588233 0.61289797
position of ions in cartesian coordinates (Angst):
4.63109090 2.58137460 4.78699050
5.55746780 4.77472980 3.49845150
3.22571370 3.72080550 6.79645950
2.70189540 6.36244950 6.25178740
3.27058280 2.50074300 5.70084830
5.96500930 3.37851380 4.26141410
2.54164540 5.12309960 7.33476710
5.39826030 6.41030840 3.59579020
3.30308690 1.21095380 6.44463490
2.09215250 2.59347730 4.79000840
6.64672020 2.50426470 3.27195650
6.83526500 3.70096150 5.43096560
1.07425580 4.93950370 7.49245380
3.22846000 5.43986270 8.61848420
4.04994240 6.79775000 3.09727180
6.46278260 7.06931820 2.78571010
5.53493290 6.85823820 5.02360520
3.58159520 6.75882330 6.12897970
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4052 (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) : 0.3652011E+03 (-0.1429610E+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 = 832.62907464
-Hartree energ DENC = -2627.78142069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81530052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00164742
eigenvalues EBANDS = -272.18831704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.20110285 eV
energy without entropy = 365.19945543 energy(sigma->0) = 365.20055371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3619729E+03 (-0.3488757E+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 = 832.62907464
-Hartree energ DENC = -2627.78142069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81530052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00254325
eigenvalues EBANDS = -634.16212879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22818692 eV
energy without entropy = 3.22564368 energy(sigma->0) = 3.22733917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9872772E+02 (-0.9838332E+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 = 832.62907464
-Hartree energ DENC = -2627.78142069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81530052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02070257
eigenvalues EBANDS = -732.90800486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49952982 eV
energy without entropy = -95.52023239 energy(sigma->0) = -95.50643068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4708104E+01 (-0.4695736E+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 = 832.62907464
-Hartree energ DENC = -2627.78142069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81530052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03037110
eigenvalues EBANDS = -737.62577751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20763394 eV
energy without entropy = -100.23800504 energy(sigma->0) = -100.21775764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9335348E-01 (-0.9330709E-01)
number of electron 50.0000014 magnetization
augmentation part 2.6712520 magnetization
Broyden mixing:
rms(total) = 0.22169E+01 rms(broyden)= 0.22158E+01
rms(prec ) = 0.27273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2627.78142069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81530052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02993155
eigenvalues EBANDS = -737.71869144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30098742 eV
energy without entropy = -100.33091897 energy(sigma->0) = -100.31096460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8612247E+01 (-0.3104572E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1068559 magnetization
Broyden mixing:
rms(total) = 0.11650E+01 rms(broyden)= 0.11646E+01
rms(prec ) = 0.12970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2730.70014254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58029290
PAW double counting = 3098.39222044 -3036.80145336
entropy T*S EENTRO = 0.02211585
eigenvalues EBANDS = -631.44599921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68874010 eV
energy without entropy = -91.71085594 energy(sigma->0) = -91.69611204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7981452E+00 (-0.1823470E+00)
number of electron 50.0000011 magnetization
augmentation part 2.0206719 magnetization
Broyden mixing:
rms(total) = 0.48385E+00 rms(broyden)= 0.48378E+00
rms(prec ) = 0.58917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1418 1.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2756.56284850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65205486
PAW double counting = 4708.83602366 -4647.34980207
entropy T*S EENTRO = 0.01997505
eigenvalues EBANDS = -606.75022377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89059494 eV
energy without entropy = -90.91056999 energy(sigma->0) = -90.89725329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3760634E+00 (-0.5517872E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0439231 magnetization
Broyden mixing:
rms(total) = 0.16777E+00 rms(broyden)= 0.16776E+00
rms(prec ) = 0.22726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2046 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2771.37543489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88691516
PAW double counting = 5418.13598867 -5356.64984514
entropy T*S EENTRO = 0.01852526
eigenvalues EBANDS = -592.79490641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51453153 eV
energy without entropy = -90.53305678 energy(sigma->0) = -90.52070661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8341968E-01 (-0.1337303E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0469561 magnetization
Broyden mixing:
rms(total) = 0.42277E-01 rms(broyden)= 0.42254E-01
rms(prec ) = 0.83427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
2.3930 1.1057 1.1057 1.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2787.26734373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91896664
PAW double counting = 5725.31518505 -5663.88477523
entropy T*S EENTRO = 0.01778476
eigenvalues EBANDS = -577.79515517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43111185 eV
energy without entropy = -90.44889661 energy(sigma->0) = -90.43704010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4657569E-02 (-0.4656879E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0359247 magnetization
Broyden mixing:
rms(total) = 0.31902E-01 rms(broyden)= 0.31889E-01
rms(prec ) = 0.53379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
2.2948 2.2948 0.9167 1.1212 1.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2796.02569239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29283109
PAW double counting = 5761.90935853 -5700.49329257
entropy T*S EENTRO = 0.01732629
eigenvalues EBANDS = -569.39121106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42645428 eV
energy without entropy = -90.44378056 energy(sigma->0) = -90.43222971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3955344E-02 (-0.7085789E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0387994 magnetization
Broyden mixing:
rms(total) = 0.12804E-01 rms(broyden)= 0.12803E-01
rms(prec ) = 0.31010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
2.6717 1.9358 1.0144 1.2178 1.2342 1.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2796.72338769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22821615
PAW double counting = 5706.20771865 -5644.75762118
entropy T*S EENTRO = 0.01701697
eigenvalues EBANDS = -568.66657836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43040962 eV
energy without entropy = -90.44742659 energy(sigma->0) = -90.43608194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3587938E-02 (-0.7048285E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0433140 magnetization
Broyden mixing:
rms(total) = 0.13522E-01 rms(broyden)= 0.13512E-01
rms(prec ) = 0.23280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
2.6157 2.5851 0.9515 1.1185 1.1185 1.0840 1.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2799.09003393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29961578
PAW double counting = 5706.27799789 -5644.81559654
entropy T*S EENTRO = 0.01663671
eigenvalues EBANDS = -566.38684330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43399756 eV
energy without entropy = -90.45063427 energy(sigma->0) = -90.43954313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2380467E-02 (-0.1735352E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0413260 magnetization
Broyden mixing:
rms(total) = 0.74615E-02 rms(broyden)= 0.74598E-02
rms(prec ) = 0.14495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
3.2437 2.5804 1.9573 0.9256 1.0854 1.0854 1.0927 1.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2800.00854911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29465423
PAW double counting = 5690.92093759 -5629.45802993
entropy T*S EENTRO = 0.01662078
eigenvalues EBANDS = -565.46623742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43637803 eV
energy without entropy = -90.45299881 energy(sigma->0) = -90.44191829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3097338E-02 (-0.1391178E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0399747 magnetization
Broyden mixing:
rms(total) = 0.64703E-02 rms(broyden)= 0.64671E-02
rms(prec ) = 0.97468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
4.3707 2.4237 2.4065 1.1413 1.1413 1.0637 0.8903 0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2801.39464169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32722513
PAW double counting = 5699.32334078 -5637.86066026
entropy T*S EENTRO = 0.01647603
eigenvalues EBANDS = -564.11544119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43947537 eV
energy without entropy = -90.45595139 energy(sigma->0) = -90.44496737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1778683E-02 (-0.3338207E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0389805 magnetization
Broyden mixing:
rms(total) = 0.52785E-02 rms(broyden)= 0.52775E-02
rms(prec ) = 0.75326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7431
4.9797 2.5727 2.4438 1.0658 1.0658 1.3045 1.0748 1.0748 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2801.92940823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34291826
PAW double counting = 5704.05878433 -5642.59880036
entropy T*S EENTRO = 0.01637829
eigenvalues EBANDS = -563.59535217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44125405 eV
energy without entropy = -90.45763234 energy(sigma->0) = -90.44671348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1409103E-02 (-0.9696426E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0411517 magnetization
Broyden mixing:
rms(total) = 0.35495E-02 rms(broyden)= 0.35440E-02
rms(prec ) = 0.49834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8602
6.0402 2.9394 2.5563 1.8342 1.0158 1.0158 1.1183 1.1183 0.9768 0.9768
0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2801.84169833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32745626
PAW double counting = 5698.05014122 -5636.58558117
entropy T*S EENTRO = 0.01634467
eigenvalues EBANDS = -563.67355163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44266315 eV
energy without entropy = -90.45900782 energy(sigma->0) = -90.44811137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7733268E-03 (-0.1289225E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0411890 magnetization
Broyden mixing:
rms(total) = 0.32076E-02 rms(broyden)= 0.32074E-02
rms(prec ) = 0.40196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8797
6.5226 3.0988 2.3978 2.2835 1.0336 1.0336 1.1407 1.1407 1.0025 1.0025
1.0083 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2801.87953593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32507353
PAW double counting = 5698.80897800 -5637.34472617
entropy T*S EENTRO = 0.01636329
eigenvalues EBANDS = -563.63381504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44343648 eV
energy without entropy = -90.45979977 energy(sigma->0) = -90.44889091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3150117E-03 (-0.1072358E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0409773 magnetization
Broyden mixing:
rms(total) = 0.13225E-02 rms(broyden)= 0.13212E-02
rms(prec ) = 0.17142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
6.9543 3.5697 2.4410 2.4410 1.6766 1.0581 1.0581 1.1295 1.1295 0.9819
0.9819 0.8782 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2801.84140327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32186763
PAW double counting = 5699.84809443 -5638.38333864
entropy T*S EENTRO = 0.01635801
eigenvalues EBANDS = -563.66955548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44375149 eV
energy without entropy = -90.46010950 energy(sigma->0) = -90.44920416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1501546E-03 (-0.5438992E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0403739 magnetization
Broyden mixing:
rms(total) = 0.85983E-03 rms(broyden)= 0.85870E-03
rms(prec ) = 0.10621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9266
7.1984 3.9663 2.6531 2.2012 1.8463 1.0416 1.0416 1.1153 1.1153 1.0822
1.0822 0.9798 0.8429 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2801.89120761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32557024
PAW double counting = 5702.64900942 -5641.18521886
entropy T*S EENTRO = 0.01635137
eigenvalues EBANDS = -563.62263204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44390164 eV
energy without entropy = -90.46025302 energy(sigma->0) = -90.44935210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3533275E-04 (-0.3844376E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0403334 magnetization
Broyden mixing:
rms(total) = 0.94447E-03 rms(broyden)= 0.94438E-03
rms(prec ) = 0.11566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9718
7.6156 4.1605 2.4920 2.3558 2.3558 1.0720 1.0720 1.4015 1.1190 1.1190
1.0932 1.0932 0.9297 0.8485 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2801.89390493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32590536
PAW double counting = 5702.45837299 -5640.99476651
entropy T*S EENTRO = 0.01636154
eigenvalues EBANDS = -563.62013125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44393698 eV
energy without entropy = -90.46029852 energy(sigma->0) = -90.44939082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3797288E-04 (-0.8141125E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0403553 magnetization
Broyden mixing:
rms(total) = 0.53751E-03 rms(broyden)= 0.53738E-03
rms(prec ) = 0.68448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9319
7.6303 4.3361 2.8130 2.8130 2.1070 1.4893 1.0643 1.0643 1.0530 1.0530
1.1015 1.1015 0.9254 0.8197 0.8197 0.7198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2801.87932790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32541485
PAW double counting = 5701.09100403 -5639.62739638
entropy T*S EENTRO = 0.01636406
eigenvalues EBANDS = -563.63425943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44397495 eV
energy without entropy = -90.46033901 energy(sigma->0) = -90.44942964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6340165E-05 (-0.7198110E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0403553 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62907464
-Hartree energ DENC = -2801.86713788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32469768
PAW double counting = 5700.77286342 -5639.30902903
entropy T*S EENTRO = 0.01635652
eigenvalues EBANDS = -563.64595785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44398129 eV
energy without entropy = -90.46033781 energy(sigma->0) = -90.44943346
--------------------------------------------------------------------------------------------------------
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 -79.6833 2 -79.7341 3 -79.6434 4 -79.6161 5 -93.1071
6 -93.1343 7 -92.9794 8 -92.9035 9 -39.6295 10 -39.6172
11 -39.6640 12 -39.6409 13 -39.6288 14 -39.5848 15 -39.8040
16 -39.8327 17 -39.9546 18 -43.8838
E-fermi : -5.8086 XC(G=0): -2.6610 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1884 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.035 -0.019 0.001 0.044 0.024 -0.002
-16.762 20.568 0.044 0.024 -0.002 -0.056 -0.030 0.002
-0.035 0.044 -10.242 0.017 -0.040 12.651 -0.023 0.053
-0.019 0.024 0.017 -10.255 0.066 -0.023 12.668 -0.089
0.001 -0.002 -0.040 0.066 -10.342 0.053 -0.089 12.785
0.044 -0.056 12.651 -0.023 0.053 -15.545 0.030 -0.071
0.024 -0.030 -0.023 12.668 -0.089 0.030 -15.568 0.119
-0.002 0.002 0.053 -0.089 12.785 -0.071 0.119 -15.725
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.120 0.064 -0.004 0.048 0.026 -0.002
0.578 0.140 0.112 0.061 -0.004 0.022 0.012 -0.001
0.120 0.112 2.263 -0.033 0.080 0.274 -0.023 0.054
0.064 0.061 -0.033 2.301 -0.133 -0.023 0.295 -0.091
-0.004 -0.004 0.080 -0.133 2.465 0.054 -0.091 0.412
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0.026 0.012 -0.023 0.295 -0.091 -0.007 0.044 -0.026
-0.002 -0.001 0.054 -0.091 0.412 0.016 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -13.22899 855.08903 -9.23300 -38.33736 -78.91691 -599.23365
Hartree 715.15272 1311.05710 775.65881 -44.99398 -42.41443 -424.76174
E(xc) -204.03467 -203.53029 -204.31219 0.07580 -0.08006 -0.36356
Local -1275.48006 -2724.88068 -1359.88096 90.56014 116.72307 1008.70965
n-local 16.95533 16.47418 15.92498 0.38479 -0.58779 -0.22795
augment 6.84393 6.75512 8.14164 -0.52507 0.30493 0.61807
Kinetic 742.84333 728.30814 762.83990 -7.13943 4.94191 15.27664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4153474 -3.1943552 -3.3277570 0.0248810 -0.0292900 0.0174763
in kB -5.4719922 -5.1179235 -5.3316567 0.0398637 -0.0469278 0.0280001
external PRESSURE = -5.3071908 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
-----------------------------------------------------------------------------------------------
-.270E+02 0.162E+03 0.557E+02 0.275E+02 -.176E+03 -.635E+02 -.465E+00 0.143E+02 0.771E+01 -.320E-03 -.902E-03 0.239E-03
-.521E+02 -.344E+02 0.143E+03 0.473E+02 0.290E+02 -.160E+03 0.479E+01 0.538E+01 0.173E+02 0.591E-03 0.326E-03 -.113E-02
0.135E+02 0.596E+02 -.137E+03 -.132E+01 -.625E+02 0.149E+03 -.122E+02 0.297E+01 -.116E+02 0.674E-05 -.367E-03 0.414E-03
0.102E+03 -.162E+03 0.289E+02 -.135E+03 0.170E+03 -.450E+02 0.335E+02 -.813E+01 0.162E+02 -.171E-02 0.111E-02 -.108E-03
0.106E+03 0.136E+03 0.150E+01 -.109E+03 -.138E+03 -.175E+01 0.284E+01 0.224E+01 0.212E+00 -.450E-03 -.423E-03 0.385E-03
-.156E+03 0.663E+02 0.155E+02 0.159E+03 -.672E+02 -.148E+02 -.369E+01 0.920E+00 -.660E+00 0.488E-03 -.717E-04 -.992E-04
0.851E+02 -.319E+02 -.141E+03 -.865E+02 0.334E+02 0.144E+03 0.150E+01 -.156E+01 -.259E+01 -.235E-03 0.124E-02 -.645E-03
-.207E+02 -.144E+03 0.392E+02 0.202E+02 0.147E+03 -.393E+02 0.497E+00 -.307E+01 0.854E-01 0.982E-04 0.329E-03 -.275E-03
0.776E+01 0.444E+02 -.227E+02 -.770E+01 -.472E+02 0.242E+02 -.706E-01 0.275E+01 -.159E+01 -.697E-04 -.149E-03 0.880E-04
0.441E+02 0.133E+02 0.274E+02 -.465E+02 -.131E+02 -.293E+02 0.247E+01 -.194E+00 0.193E+01 -.110E-03 -.550E-04 0.473E-04
-.320E+02 0.305E+02 0.308E+02 0.334E+02 -.323E+02 -.329E+02 -.147E+01 0.188E+01 0.214E+01 0.108E-03 -.129E-03 -.140E-03
-.416E+02 -.654E+00 -.306E+02 0.434E+02 0.131E+01 0.330E+02 -.183E+01 -.662E+00 -.245E+01 0.156E-03 0.745E-05 0.153E-03
0.483E+02 0.120E+01 -.180E+02 -.514E+02 -.156E+01 0.183E+02 0.315E+01 0.381E+00 -.341E+00 -.865E-04 0.636E-04 0.175E-05
-.100E+02 -.131E+02 -.459E+02 0.114E+02 0.138E+02 0.486E+02 -.145E+01 -.662E+00 -.272E+01 0.140E-04 0.948E-04 0.960E-04
0.287E+02 -.238E+02 0.237E+02 -.316E+02 0.246E+02 -.248E+02 0.287E+01 -.808E+00 0.105E+01 -.534E-04 0.746E-04 -.784E-04
-.284E+02 -.267E+02 0.238E+02 0.306E+02 0.281E+02 -.255E+02 -.223E+01 -.138E+01 0.170E+01 0.565E-04 0.791E-04 -.105E-03
-.169E+02 -.285E+02 -.248E+02 0.173E+02 0.294E+02 0.275E+02 -.355E+00 -.904E+00 -.280E+01 0.243E-04 0.123E-03 0.112E-03
-.711E+02 -.577E+02 0.637E+01 0.784E+02 0.612E+02 -.757E+01 -.733E+01 -.352E+01 0.121E+01 -.108E-02 -.298E-03 0.175E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.991E+01 -.247E+02 -.568E-13 0.711E-14 -.266E-13 0.205E+02 0.990E+01 0.247E+02 -.257E-02 0.106E-02 -.872E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63109 2.58137 4.78699 0.032086 0.023884 -0.010389
5.55747 4.77473 3.49845 0.019812 -0.005485 0.009779
3.22571 3.72081 6.79646 -0.029002 0.072036 0.043324
2.70190 6.36245 6.25179 0.018416 -0.020648 0.010152
3.27058 2.50074 5.70085 0.008436 -0.020040 -0.033599
5.96501 3.37851 4.26141 -0.021677 -0.030207 0.027070
2.54165 5.12310 7.33477 0.036646 -0.059907 -0.024712
5.39826 6.41031 3.59579 -0.016792 -0.008498 -0.008388
3.30309 1.21095 6.44463 -0.009613 0.037518 -0.031836
2.09215 2.59348 4.79001 0.021731 -0.018712 0.033557
6.64672 2.50426 3.27196 -0.022344 0.016099 0.031235
6.83526 3.70096 5.43097 -0.014173 -0.005513 -0.025693
1.07426 4.93950 7.49245 0.033366 0.014783 -0.013812
3.22846 5.43986 8.61848 -0.019100 -0.004085 -0.008157
4.04994 6.79775 3.09727 0.009580 0.016080 -0.015017
6.46278 7.06932 2.78571 -0.014766 -0.002035 0.017603
5.53493 6.85824 5.02361 -0.012555 0.001727 -0.007917
3.58160 6.75882 6.12898 -0.020052 -0.006999 0.006800
-----------------------------------------------------------------------------------
total drift: 0.015150 -0.008870 -0.002062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4439812901 eV
energy without entropy= -90.4603378083 energy(sigma->0) = -90.44943346
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.217
2 1.234 2.974 0.005 4.213
3 1.236 2.974 0.005 4.214
4 1.246 2.943 0.010 4.199
5 0.670 0.955 0.308 1.933
6 0.670 0.955 0.308 1.933
7 0.674 0.958 0.298 1.930
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 158.841
User time (sec): 157.977
System time (sec): 0.864
Elapsed time (sec): 159.316
Maximum memory used (kb): 885148.
Average memory used (kb): N/A
Minor page faults: 178670
Major page faults: 0
Voluntary context switches: 4413