./iterations/neb0_image08_iter94_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 00:51:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.219 0.490- 6 1.64 5 1.65
2 0.561 0.460 0.400- 8 1.64 6 1.64
3 0.329 0.352 0.678- 7 1.65 5 1.65
4 0.369 0.585 0.544- 7 1.65 8 1.65
5 0.333 0.221 0.578- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.514 0.676- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.099 0.663- 5 1.49
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.244 0.325- 6 1.48
12 0.697 0.314 0.560- 6 1.49
13 0.152 0.538 0.666- 7 1.49
14 0.356 0.571 0.800- 7 1.49
15 0.333 0.847 0.418- 18 0.75
16 0.473 0.684 0.332- 8 1.48
17 0.609 0.671 0.538- 8 1.49
18 0.310 0.816 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471653170 0.218811470 0.489655370
0.560529450 0.459688800 0.400111720
0.328854310 0.351844270 0.678400110
0.368571060 0.584506100 0.544233800
0.332841430 0.221028270 0.577948890
0.602939410 0.307123230 0.444656850
0.298666300 0.513952390 0.675789200
0.504775340 0.604672140 0.453590030
0.329662540 0.099310270 0.663092130
0.217561640 0.226749960 0.483200250
0.663402960 0.244263530 0.324899830
0.697423950 0.313918570 0.559872760
0.152299530 0.538156960 0.665751460
0.356432240 0.570592590 0.800385620
0.332869420 0.846792710 0.417885430
0.473113760 0.683738910 0.331977250
0.608850190 0.671253850 0.537507040
0.309639430 0.816113970 0.482100230
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)
0.47165317 0.21881147 0.48965537
0.56052945 0.45968880 0.40011172
0.32885431 0.35184427 0.67840011
0.36857106 0.58450610 0.54423380
0.33284143 0.22102827 0.57794889
0.60293941 0.30712323 0.44465685
0.29866630 0.51395239 0.67578920
0.50477534 0.60467214 0.45359003
0.32966254 0.09931027 0.66309213
0.21756164 0.22674996 0.48320025
0.66340296 0.24426353 0.32489983
0.69742395 0.31391857 0.55987276
0.15229953 0.53815696 0.66575146
0.35643224 0.57059259 0.80038562
0.33286942 0.84679271 0.41788543
0.47311376 0.68373891 0.33197725
0.60885019 0.67125385 0.53750704
0.30963943 0.81611397 0.48210023
position of ions in cartesian coordinates (Angst):
4.71653170 2.18811470 4.89655370
5.60529450 4.59688800 4.00111720
3.28854310 3.51844270 6.78400110
3.68571060 5.84506100 5.44233800
3.32841430 2.21028270 5.77948890
6.02939410 3.07123230 4.44656850
2.98666300 5.13952390 6.75789200
5.04775340 6.04672140 4.53590030
3.29662540 0.99310270 6.63092130
2.17561640 2.26749960 4.83200250
6.63402960 2.44263530 3.24899830
6.97423950 3.13918570 5.59872760
1.52299530 5.38156960 6.65751460
3.56432240 5.70592590 8.00385620
3.32869420 8.46792710 4.17885430
4.73113760 6.83738910 3.31977250
6.08850190 6.71253850 5.37507040
3.09639430 8.16113970 4.82100230
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1357
Maximum index for augmentation-charges 4063 (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) : 0.3751267E+03 (-0.1427696E+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 = 1087.18958855
-Hartree energ DENC = -2879.09997252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15152239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00598762
eigenvalues EBANDS = -265.84521262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.12673142 eV
energy without entropy = 375.12074380 energy(sigma->0) = 375.12473555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715884E+03 (-0.3583964E+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 = 1087.18958855
-Hartree energ DENC = -2879.09997252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15152239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00450937
eigenvalues EBANDS = -637.43215382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53831196 eV
energy without entropy = 3.53380260 energy(sigma->0) = 3.53680884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002413E+03 (-0.9989884E+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 = 1087.18958855
-Hartree energ DENC = -2879.09997252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15152239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01526854
eigenvalues EBANDS = -737.68418456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70295960 eV
energy without entropy = -96.71822814 energy(sigma->0) = -96.70804911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4391420E+01 (-0.4381131E+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 = 1087.18958855
-Hartree energ DENC = -2879.09997252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15152239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02015211
eigenvalues EBANDS = -742.08048808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09437955 eV
energy without entropy = -101.11453167 energy(sigma->0) = -101.10109692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8740952E-01 (-0.8737166E-01)
number of electron 50.0000242 magnetization
augmentation part 2.6934496 magnetization
Broyden mixing:
rms(total) = 0.22611E+01 rms(broyden)= 0.22602E+01
rms(prec ) = 0.27637E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -2879.09997252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15152239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01975486
eigenvalues EBANDS = -742.16750035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18178907 eV
energy without entropy = -101.20154393 energy(sigma->0) = -101.18837402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8593134E+01 (-0.3076115E+01)
number of electron 50.0000203 magnetization
augmentation part 2.1241191 magnetization
Broyden mixing:
rms(total) = 0.11841E+01 rms(broyden)= 0.11838E+01
rms(prec ) = 0.13166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -2980.59630814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94523801
PAW double counting = 3146.14494555 -3084.52199809
entropy T*S EENTRO = 0.01858145
eigenvalues EBANDS = -637.40385358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58865506 eV
energy without entropy = -92.60723651 energy(sigma->0) = -92.59484888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8610971E+00 (-0.1678035E+00)
number of electron 50.0000198 magnetization
augmentation part 2.0391413 magnetization
Broyden mixing:
rms(total) = 0.48027E+00 rms(broyden)= 0.48020E+00
rms(prec ) = 0.58485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.1123 1.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3006.78858345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09560889
PAW double counting = 4842.22254229 -4780.71782536
entropy T*S EENTRO = 0.01615589
eigenvalues EBANDS = -612.38019597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72755796 eV
energy without entropy = -91.74371385 energy(sigma->0) = -91.73294325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3793214E+00 (-0.5616871E-01)
number of electron 50.0000200 magnetization
augmentation part 2.0586279 magnetization
Broyden mixing:
rms(total) = 0.16161E+00 rms(broyden)= 0.16160E+00
rms(prec ) = 0.22122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.1882 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3022.54105712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39908587
PAW double counting = 5608.65734527 -5547.16166780
entropy T*S EENTRO = 0.01464782
eigenvalues EBANDS = -597.54133030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34823651 eV
energy without entropy = -91.36288433 energy(sigma->0) = -91.35311912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8216811E-01 (-0.1289274E-01)
number of electron 50.0000200 magnetization
augmentation part 2.0604567 magnetization
Broyden mixing:
rms(total) = 0.42546E-01 rms(broyden)= 0.42524E-01
rms(prec ) = 0.86268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
2.4612 1.0951 1.0951 1.7088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3038.30322779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39224852
PAW double counting = 5904.60204458 -5843.15946311
entropy T*S EENTRO = 0.01453926
eigenvalues EBANDS = -582.63694961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26606840 eV
energy without entropy = -91.28060766 energy(sigma->0) = -91.27091482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9301155E-02 (-0.4642312E-02)
number of electron 50.0000199 magnetization
augmentation part 2.0498050 magnetization
Broyden mixing:
rms(total) = 0.30577E-01 rms(broyden)= 0.30564E-01
rms(prec ) = 0.53563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
2.4986 2.4986 0.9478 1.1560 1.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3048.47965255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79347894
PAW double counting = 5919.58500671 -5858.15764866
entropy T*S EENTRO = 0.01486101
eigenvalues EBANDS = -572.83755244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25676724 eV
energy without entropy = -91.27162825 energy(sigma->0) = -91.26172091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4640577E-02 (-0.1348540E-02)
number of electron 50.0000200 magnetization
augmentation part 2.0573143 magnetization
Broyden mixing:
rms(total) = 0.15401E-01 rms(broyden)= 0.15394E-01
rms(prec ) = 0.30363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
2.7984 1.9851 1.9851 0.9465 1.1527 1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3049.67869016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68964344
PAW double counting = 5830.51794589 -5769.04245670
entropy T*S EENTRO = 0.01480090
eigenvalues EBANDS = -571.58739093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26140782 eV
energy without entropy = -91.27620872 energy(sigma->0) = -91.26634145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2907843E-02 (-0.3030014E-03)
number of electron 50.0000200 magnetization
augmentation part 2.0578960 magnetization
Broyden mixing:
rms(total) = 0.12008E-01 rms(broyden)= 0.12007E-01
rms(prec ) = 0.20101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
3.6159 2.5850 1.9618 0.9952 1.0181 1.1421 1.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3052.61844044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79014937
PAW double counting = 5852.36818605 -5790.88978634
entropy T*S EENTRO = 0.01473323
eigenvalues EBANDS = -568.75389729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26431566 eV
energy without entropy = -91.27904889 energy(sigma->0) = -91.26922674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3622940E-02 (-0.1546366E-03)
number of electron 50.0000199 magnetization
augmentation part 2.0552466 magnetization
Broyden mixing:
rms(total) = 0.46313E-02 rms(broyden)= 0.46278E-02
rms(prec ) = 0.91250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8272
4.2556 2.5108 2.1902 0.9411 1.2348 1.1456 1.1699 1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3054.22757992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80699641
PAW double counting = 5853.35310587 -5791.87628864
entropy T*S EENTRO = 0.01478728
eigenvalues EBANDS = -567.16369936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26793860 eV
energy without entropy = -91.28272589 energy(sigma->0) = -91.27286770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3131191E-02 (-0.6350164E-04)
number of electron 50.0000199 magnetization
augmentation part 2.0544906 magnetization
Broyden mixing:
rms(total) = 0.36775E-02 rms(broyden)= 0.36753E-02
rms(prec ) = 0.59935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9165
5.4499 2.6574 2.3918 1.5790 0.9046 1.0721 1.0721 1.0607 1.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3054.91180009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81936199
PAW double counting = 5860.97857202 -5799.50329724
entropy T*S EENTRO = 0.01484032
eigenvalues EBANDS = -566.49348655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27106979 eV
energy without entropy = -91.28591012 energy(sigma->0) = -91.27601657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1858720E-02 (-0.1824526E-04)
number of electron 50.0000199 magnetization
augmentation part 2.0539659 magnetization
Broyden mixing:
rms(total) = 0.40803E-02 rms(broyden)= 0.40799E-02
rms(prec ) = 0.54497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9683
6.1396 2.7872 2.3752 1.9057 1.1961 1.1961 0.9473 0.9473 1.0943 1.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3055.17156325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82466786
PAW double counting = 5863.60573192 -5802.13253536
entropy T*S EENTRO = 0.01482203
eigenvalues EBANDS = -566.23879147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27292851 eV
energy without entropy = -91.28775054 energy(sigma->0) = -91.27786919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1252698E-02 (-0.3798347E-04)
number of electron 50.0000199 magnetization
augmentation part 2.0553932 magnetization
Broyden mixing:
rms(total) = 0.19277E-02 rms(broyden)= 0.19248E-02
rms(prec ) = 0.27297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9952
6.8613 3.1761 2.5374 1.9714 1.1562 1.1562 1.1643 0.9354 0.9802 1.0043
1.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3054.96542496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80750353
PAW double counting = 5854.51359733 -5793.03687856
entropy T*S EENTRO = 0.01478511
eigenvalues EBANDS = -566.43250341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27418121 eV
energy without entropy = -91.28896632 energy(sigma->0) = -91.27910958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3604294E-03 (-0.5868382E-05)
number of electron 50.0000199 magnetization
augmentation part 2.0554672 magnetization
Broyden mixing:
rms(total) = 0.15044E-02 rms(broyden)= 0.15041E-02
rms(prec ) = 0.19263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9392
6.9757 3.2240 2.5310 2.0983 1.4309 1.0556 1.0556 1.1308 1.1308 0.9342
0.9342 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3054.97128075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80745533
PAW double counting = 5855.45287784 -5793.97670580
entropy T*S EENTRO = 0.01481031
eigenvalues EBANDS = -566.42643832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27454164 eV
energy without entropy = -91.28935195 energy(sigma->0) = -91.27947841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2314348E-03 (-0.4414841E-05)
number of electron 50.0000199 magnetization
augmentation part 2.0553466 magnetization
Broyden mixing:
rms(total) = 0.12298E-02 rms(broyden)= 0.12294E-02
rms(prec ) = 0.15390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0093
7.3024 4.0258 2.5245 2.5245 1.7843 1.1430 1.1430 1.0561 1.0561 0.9032
0.9032 0.8777 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3054.93956329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80591470
PAW double counting = 5855.32782550 -5793.85163268
entropy T*S EENTRO = 0.01481782
eigenvalues EBANDS = -566.45687486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27477308 eV
energy without entropy = -91.28959089 energy(sigma->0) = -91.27971235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1145061E-03 (-0.1172807E-05)
number of electron 50.0000199 magnetization
augmentation part 2.0551760 magnetization
Broyden mixing:
rms(total) = 0.61618E-03 rms(broyden)= 0.61607E-03
rms(prec ) = 0.78185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
7.5675 4.2546 2.6986 2.3532 1.9159 0.9930 0.9930 1.1556 1.1556 1.0780
1.0780 0.9287 0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3054.93984394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80635648
PAW double counting = 5855.99708691 -5794.52119104
entropy T*S EENTRO = 0.01481298
eigenvalues EBANDS = -566.45684873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27488758 eV
energy without entropy = -91.28970056 energy(sigma->0) = -91.27982524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3443419E-04 (-0.1259982E-05)
number of electron 50.0000199 magnetization
augmentation part 2.0550569 magnetization
Broyden mixing:
rms(total) = 0.23031E-03 rms(broyden)= 0.22944E-03
rms(prec ) = 0.32411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0395
7.7686 4.6127 2.6882 2.6882 1.8729 1.8729 0.9624 0.9624 1.1502 1.1502
1.0837 1.0837 0.9268 0.9268 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3054.95383975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80744520
PAW double counting = 5856.54996943 -5795.07422955
entropy T*S EENTRO = 0.01480557
eigenvalues EBANDS = -566.44381266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27492202 eV
energy without entropy = -91.28972758 energy(sigma->0) = -91.27985721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.2798033E-04 (-0.4427836E-06)
number of electron 50.0000199 magnetization
augmentation part 2.0550642 magnetization
Broyden mixing:
rms(total) = 0.24890E-03 rms(broyden)= 0.24885E-03
rms(prec ) = 0.31290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0006
7.8779 4.8369 2.7075 2.7075 1.9737 1.9737 0.9768 0.9768 1.1565 1.1565
1.0653 1.0653 0.9273 0.9273 0.8405 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3054.94546040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80695589
PAW double counting = 5856.60935289 -5795.13359613
entropy T*S EENTRO = 0.01480746
eigenvalues EBANDS = -566.45174945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27495000 eV
energy without entropy = -91.28975745 energy(sigma->0) = -91.27988581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3149303E-05 (-0.7610845E-07)
number of electron 50.0000199 magnetization
augmentation part 2.0550642 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.18958855
-Hartree energ DENC = -3054.94847397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80715411
PAW double counting = 5856.72693032 -5795.25120176
entropy T*S EENTRO = 0.01480879
eigenvalues EBANDS = -566.44891038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27495315 eV
energy without entropy = -91.28976193 energy(sigma->0) = -91.27988941
--------------------------------------------------------------------------------------------------------
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 -79.6869 2 -79.6854 3 -79.7409 4 -79.7485 5 -93.1584
6 -93.1227 7 -93.1981 8 -93.1433 9 -39.6951 10 -39.6636
11 -39.6928 12 -39.6489 13 -39.7408 14 -39.7374 15 -40.3647
16 -39.6691 17 -39.6590 18 -40.3908
E-fermi : -5.7441 XC(G=0): -2.5869 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3153 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
13.679 -16.761 -0.043 -0.021 0.004 0.054 0.026 -0.004
-16.761 20.567 0.054 0.026 -0.004 -0.069 -0.033 0.006
-0.043 0.054 -10.250 0.012 -0.038 12.662 -0.016 0.051
-0.021 0.026 0.012 -10.252 0.062 -0.016 12.664 -0.083
0.004 -0.004 -0.038 0.062 -10.344 0.051 -0.083 12.788
0.054 -0.069 12.662 -0.016 0.051 -15.560 0.021 -0.068
0.026 -0.033 -0.016 12.664 -0.083 0.021 -15.563 0.112
-0.004 0.006 0.051 -0.083 12.788 -0.068 0.112 -15.730
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.149 0.071 -0.013 0.060 0.029 -0.005
0.572 0.139 0.139 0.067 -0.012 0.028 0.013 -0.002
0.149 0.139 2.264 -0.028 0.075 0.280 -0.017 0.052
0.071 0.067 -0.028 2.291 -0.118 -0.017 0.287 -0.085
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-0.005 -0.002 0.052 -0.085 0.411 0.015 -0.024 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 77.42378 1230.36247 -220.59879 -64.54545 -54.72862 -723.72589
Hartree 788.03746 1685.88552 581.02371 -51.31357 -38.14284 -469.88703
E(xc) -204.57538 -203.98569 -204.67425 -0.04759 -0.09920 -0.64751
Local -1445.83688 -3477.08496 -945.26645 116.11239 89.66018 1169.00809
n-local 15.04114 14.52042 15.25538 -0.03718 0.24351 0.71873
augment 7.60538 6.94328 7.78491 0.00346 0.05704 0.77894
Kinetic 751.73642 733.59329 755.35582 -0.73710 3.22776 23.78506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0350192 -2.2326138 -3.5866155 -0.5650349 0.2178378 0.0303870
in kB -4.8626389 -3.5770433 -5.7463940 -0.9052860 0.3490148 0.0486854
external PRESSURE = -4.7286921 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.191E+03 0.643E+02 0.374E+02 -.208E+03 -.727E+02 -.145E+01 0.176E+02 0.845E+01 0.683E-05 0.170E-03 0.236E-03
-.120E+03 -.433E+02 0.169E+03 0.122E+03 0.446E+02 -.189E+03 -.261E+01 -.139E+01 0.199E+02 0.152E-03 0.301E-03 -.574E-03
0.687E+02 0.636E+02 -.195E+03 -.635E+02 -.698E+02 0.215E+03 -.515E+01 0.624E+01 -.201E+02 -.568E-05 -.301E-04 0.587E-03
0.950E+02 -.150E+03 0.116E+02 -.108E+03 0.160E+03 -.196E+02 0.130E+02 -.972E+01 0.802E+01 -.114E-03 0.244E-03 -.112E-04
0.118E+03 0.139E+03 -.128E+02 -.120E+03 -.141E+03 0.126E+02 0.261E+01 0.214E+01 0.192E+00 -.627E-03 0.387E-03 0.823E-03
-.169E+03 0.763E+02 0.374E+02 0.172E+03 -.771E+02 -.374E+02 -.341E+01 0.811E+00 -.452E-01 0.471E-03 0.728E-03 -.310E-03
0.107E+03 -.861E+02 -.134E+03 -.109E+03 0.877E+02 0.137E+03 0.181E+01 -.157E+01 -.254E+01 0.257E-03 -.335E-03 -.111E-03
-.773E+02 -.154E+03 0.552E+02 0.794E+02 0.156E+03 -.562E+02 -.207E+01 -.272E+01 0.924E+00 -.168E-03 -.268E-03 0.363E-04
0.109E+02 0.417E+02 -.285E+02 -.110E+02 -.444E+02 0.304E+02 0.626E-01 0.263E+01 -.184E+01 -.571E-04 -.506E-04 0.746E-04
0.457E+02 0.143E+02 0.274E+02 -.481E+02 -.142E+02 -.293E+02 0.242E+01 -.107E+00 0.200E+01 -.761E-04 0.737E-05 0.275E-04
-.313E+02 0.245E+02 0.392E+02 0.326E+02 -.260E+02 -.418E+02 -.132E+01 0.135E+01 0.263E+01 0.644E-04 0.256E-05 -.925E-04
-.454E+02 0.731E+01 -.295E+02 0.474E+02 -.717E+01 0.319E+02 -.199E+01 -.135E+00 -.242E+01 0.737E-04 0.442E-04 0.548E-04
0.513E+02 -.147E+02 -.103E+02 -.544E+02 0.152E+02 0.101E+02 0.314E+01 -.521E+00 0.217E+00 -.291E-04 -.116E-04 0.460E-04
-.632E+01 -.237E+02 -.488E+02 0.757E+01 0.249E+02 0.515E+02 -.124E+01 -.121E+01 -.269E+01 0.197E-04 0.147E-04 0.494E-04
0.433E+01 -.206E+02 0.280E+02 -.282E+01 0.229E+02 -.324E+02 -.156E+01 -.207E+01 0.438E+01 0.306E-04 0.782E-06 0.445E-04
0.916E+00 -.320E+02 0.431E+02 -.161E+01 0.336E+02 -.457E+02 0.675E+00 -.171E+01 0.265E+01 0.189E-04 0.346E-04 -.386E-04
-.397E+02 -.323E+02 -.193E+02 0.419E+02 0.337E+02 0.210E+02 -.218E+01 -.141E+01 -.175E+01 -.136E-04 0.154E-04 0.121E-04
0.203E+02 -.113E+02 -.109E+02 -.220E+02 0.930E+01 0.153E+02 0.161E+01 0.212E+01 -.437E+01 0.456E-04 0.862E-05 0.287E-04
-----------------------------------------------------------------------------------------------
-.233E+01 -.103E+02 -.136E+02 0.639E-13 0.657E-13 -.426E-13 0.233E+01 0.103E+02 0.136E+02 0.493E-04 0.126E-02 0.883E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71653 2.18811 4.89655 -0.005752 0.049238 0.000726
5.60529 4.59689 4.00112 0.014213 -0.062987 0.092720
3.28854 3.51844 6.78400 -0.023782 0.046672 -0.063090
3.68571 5.84506 5.44234 0.019977 -0.101916 0.047479
3.32841 2.21028 5.77949 0.014913 -0.051349 -0.025727
6.02939 3.07123 4.44657 -0.016284 0.019278 -0.011920
2.98666 5.13952 6.75789 0.072883 -0.015420 -0.093736
5.04775 6.04672 4.53590 0.047656 0.011074 -0.030652
3.29663 0.99310 6.63092 -0.004458 0.020214 -0.018560
2.17562 2.26750 4.83200 0.032309 -0.005887 0.047245
6.63403 2.44264 3.24900 0.010340 -0.096707 0.010606
6.97424 3.13919 5.59873 0.014834 -0.003344 -0.019547
1.52300 5.38157 6.65751 0.001166 -0.001892 -0.008406
3.56432 5.70593 8.00386 0.007701 0.013190 0.014920
3.32869 8.46793 4.17885 -0.042782 0.169564 -0.043922
4.73114 6.83739 3.31977 -0.017945 -0.057628 0.068241
6.08850 6.71254 5.37507 -0.030294 -0.029659 -0.015792
3.09639 8.16114 4.82100 -0.094697 0.097559 0.049414
-----------------------------------------------------------------------------------
total drift: 0.003429 0.010196 0.013885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2749531455 eV
energy without entropy= -91.2897619326 energy(sigma->0) = -91.27988941
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.972 0.005 4.213
2 1.237 2.972 0.005 4.214
3 1.238 2.965 0.005 4.209
4 1.235 2.972 0.005 4.212
5 0.673 0.953 0.302 1.928
6 0.672 0.957 0.305 1.934
7 0.673 0.954 0.302 1.928
8 0.673 0.954 0.303 1.930
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.078
User time (sec): 158.198
System time (sec): 0.880
Elapsed time (sec): 159.232
Maximum memory used (kb): 880996.
Average memory used (kb): N/A
Minor page faults: 153119
Major page faults: 0
Voluntary context switches: 2611