iterations/neb0_image06_iter157_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:48:40
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 0.473 0.232 0.483- 6 1.63 5 1.65
2 0.570 0.473 0.442- 6 1.62 8 1.63
3 0.305 0.355 0.662- 7 1.64 5 1.65
4 0.332 0.572 0.510- 7 1.66 8 1.71
5 0.332 0.222 0.569- 10 1.49 9 1.49 3 1.65 1 1.65
6 0.609 0.316 0.451- 11 1.50 12 1.51 2 1.62 1 1.63
7 0.282 0.517 0.659- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.485 0.612 0.447- 17 1.49 16 1.50 2 1.63 4 1.71
9 0.336 0.106 0.661- 5 1.49
10 0.225 0.210 0.466- 5 1.49
11 0.663 0.281 0.316- 6 1.50
12 0.708 0.300 0.564- 6 1.51
13 0.140 0.539 0.700- 7 1.49
14 0.373 0.586 0.754- 7 1.48
15 0.395 0.818 0.511- 18 0.77
16 0.472 0.657 0.304- 8 1.50
17 0.579 0.700 0.521- 8 1.49
18 0.330 0.777 0.511- 15 0.77
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)
0.472924210 0.231758750 0.483217510
0.570126510 0.472936220 0.441573790
0.304961770 0.354918480 0.662392360
0.331987780 0.572368620 0.510178470
0.331554170 0.222202420 0.568693290
0.609163620 0.316179350 0.451054560
0.282352990 0.517367020 0.659109860
0.485379940 0.611793150 0.446511120
0.335903840 0.105730790 0.661495140
0.225068220 0.210194340 0.465550460
0.663204530 0.280507860 0.316272510
0.707523410 0.299643460 0.563888310
0.140245950 0.539169280 0.699813580
0.372728200 0.585508460 0.753712170
0.395173750 0.817921820 0.511331360
0.471965460 0.657355910 0.304493600
0.579418410 0.700100140 0.520585810
0.330403180 0.776861750 0.511184110
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)
0.47292421 0.23175875 0.48321751
0.57012651 0.47293622 0.44157379
0.30496177 0.35491848 0.66239236
0.33198778 0.57236862 0.51017847
0.33155417 0.22220242 0.56869329
0.60916362 0.31617935 0.45105456
0.28235299 0.51736702 0.65910986
0.48537994 0.61179315 0.44651112
0.33590384 0.10573079 0.66149514
0.22506822 0.21019434 0.46555046
0.66320453 0.28050786 0.31627251
0.70752341 0.29964346 0.56388831
0.14024595 0.53916928 0.69981358
0.37272820 0.58550846 0.75371217
0.39517375 0.81792182 0.51133136
0.47196546 0.65735591 0.30449360
0.57941841 0.70010014 0.52058581
0.33040318 0.77686175 0.51118411
position of ions in cartesian coordinates (Angst):
4.72924210 2.31758750 4.83217510
5.70126510 4.72936220 4.41573790
3.04961770 3.54918480 6.62392360
3.31987780 5.72368620 5.10178470
3.31554170 2.22202420 5.68693290
6.09163620 3.16179350 4.51054560
2.82352990 5.17367020 6.59109860
4.85379940 6.11793150 4.46511120
3.35903840 1.05730790 6.61495140
2.25068220 2.10194340 4.65550460
6.63204530 2.80507860 3.16272510
7.07523410 2.99643460 5.63888310
1.40245950 5.39169280 6.99813580
3.72728200 5.85508460 7.53712170
3.95173750 8.17921820 5.11331360
4.71965460 6.57355910 3.04493600
5.79418410 7.00100140 5.20585810
3.30403180 7.76861750 5.11184110
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4059 (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 : 640
total energy-change (2. order) : 0.3710095E+03 (-0.1434139E+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 = 1141.55385399
-Hartree energ DENC = -2933.07717115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41669244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02097755
eigenvalues EBANDS = -270.58775595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.00945977 eV
energy without entropy = 371.03043732 energy(sigma->0) = 371.01645229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3672795E+03 (-0.3556643E+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 = 1141.55385399
-Hartree energ DENC = -2933.07717115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41669244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00417308
eigenvalues EBANDS = -637.89237091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72999544 eV
energy without entropy = 3.72582236 energy(sigma->0) = 3.72860441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9975276E+02 (-0.9942102E+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 = 1141.55385399
-Hartree energ DENC = -2933.07717115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41669244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01492198
eigenvalues EBANDS = -737.65588278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02276753 eV
energy without entropy = -96.03768951 energy(sigma->0) = -96.02774152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4476844E+01 (-0.4463980E+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 = 1141.55385399
-Hartree energ DENC = -2933.07717115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41669244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01885364
eigenvalues EBANDS = -742.13665833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.49961142 eV
energy without entropy = -100.51846506 energy(sigma->0) = -100.50589597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8743977E-01 (-0.8738910E-01)
number of electron 50.0000048 magnetization
augmentation part 2.6993545 magnetization
Broyden mixing:
rms(total) = 0.22594E+01 rms(broyden)= 0.22585E+01
rms(prec ) = 0.27626E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -2933.07717115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41669244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01858854
eigenvalues EBANDS = -742.22383300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.58705120 eV
energy without entropy = -100.60563973 energy(sigma->0) = -100.59324738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8611933E+01 (-0.3090567E+01)
number of electron 50.0000042 magnetization
augmentation part 2.1332423 magnetization
Broyden mixing:
rms(total) = 0.11821E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.13130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
1.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3035.41757971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14519789
PAW double counting = 3139.70466122 -3078.08485993
entropy T*S EENTRO = 0.01868888
eigenvalues EBANDS = -636.53023184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.97511830 eV
energy without entropy = -91.99380718 energy(sigma->0) = -91.98134793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8203984E+00 (-0.1746004E+00)
number of electron 50.0000041 magnetization
augmentation part 2.0426138 magnetization
Broyden mixing:
rms(total) = 0.48127E+00 rms(broyden)= 0.48120E+00
rms(prec ) = 0.58678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.1230 1.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3062.33269880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25800370
PAW double counting = 4831.74628032 -4770.25161345
entropy T*S EENTRO = 0.01605889
eigenvalues EBANDS = -610.77975572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15471988 eV
energy without entropy = -91.17077877 energy(sigma->0) = -91.16007285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3779420E+00 (-0.5332215E-01)
number of electron 50.0000041 magnetization
augmentation part 2.0639437 magnetization
Broyden mixing:
rms(total) = 0.16993E+00 rms(broyden)= 0.16992E+00
rms(prec ) = 0.23177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.1885 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3077.86291897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48715329
PAW double counting = 5557.50381502 -5496.01075463
entropy T*S EENTRO = 0.01421041
eigenvalues EBANDS = -596.09728821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77677791 eV
energy without entropy = -90.79098832 energy(sigma->0) = -90.78151471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9276667E-01 (-0.1333715E-01)
number of electron 50.0000041 magnetization
augmentation part 2.0648442 magnetization
Broyden mixing:
rms(total) = 0.42419E-01 rms(broyden)= 0.42396E-01
rms(prec ) = 0.87438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
2.3787 1.0864 1.0864 1.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3094.51889576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51395002
PAW double counting = 5861.29325759 -5799.85679584
entropy T*S EENTRO = 0.01369532
eigenvalues EBANDS = -580.31822775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68401124 eV
energy without entropy = -90.69770656 energy(sigma->0) = -90.68857635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1021366E-01 (-0.3518573E-02)
number of electron 50.0000041 magnetization
augmentation part 2.0568368 magnetization
Broyden mixing:
rms(total) = 0.27869E-01 rms(broyden)= 0.27859E-01
rms(prec ) = 0.54112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6463
2.5001 2.5001 0.9480 1.1416 1.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3103.47293285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85948988
PAW double counting = 5871.91056614 -5810.48373148
entropy T*S EENTRO = 0.01365955
eigenvalues EBANDS = -571.68985399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67379758 eV
energy without entropy = -90.68745712 energy(sigma->0) = -90.67835076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3872750E-02 (-0.8409753E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0615983 magnetization
Broyden mixing:
rms(total) = 0.13828E-01 rms(broyden)= 0.13821E-01
rms(prec ) = 0.29939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
2.6575 2.1960 1.3997 0.9724 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3106.38856863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83703206
PAW double counting = 5793.71185833 -5732.24447737
entropy T*S EENTRO = 0.01359396
eigenvalues EBANDS = -568.79611386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67767033 eV
energy without entropy = -90.69126428 energy(sigma->0) = -90.68220165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2762431E-02 (-0.1765002E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0608006 magnetization
Broyden mixing:
rms(total) = 0.86823E-02 rms(broyden)= 0.86816E-02
rms(prec ) = 0.19584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
3.5595 2.5011 2.0518 1.1271 1.1271 0.9797 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3108.81505260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91718518
PAW double counting = 5810.45918178 -5748.99049820
entropy T*S EENTRO = 0.01354074
eigenvalues EBANDS = -566.45379484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68043276 eV
energy without entropy = -90.69397350 energy(sigma->0) = -90.68494634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4173749E-02 (-0.1564468E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0608293 magnetization
Broyden mixing:
rms(total) = 0.61195E-02 rms(broyden)= 0.61179E-02
rms(prec ) = 0.10903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
3.6502 2.5043 2.1424 0.9318 1.1142 1.1142 1.1663 1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3110.68038174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92891285
PAW double counting = 5804.92114668 -5743.44496803
entropy T*S EENTRO = 0.01352586
eigenvalues EBANDS = -564.61184731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68460651 eV
energy without entropy = -90.69813237 energy(sigma->0) = -90.68911513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3400735E-02 (-0.9678395E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0599263 magnetization
Broyden mixing:
rms(total) = 0.37026E-02 rms(broyden)= 0.36993E-02
rms(prec ) = 0.66960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
5.2671 2.6695 2.2795 1.4707 1.1134 1.1134 0.8905 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3111.35602037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93951820
PAW double counting = 5811.17740949 -5749.70476550
entropy T*S EENTRO = 0.01360673
eigenvalues EBANDS = -563.94676097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68800724 eV
energy without entropy = -90.70161397 energy(sigma->0) = -90.69254282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1798542E-02 (-0.2872296E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0594833 magnetization
Broyden mixing:
rms(total) = 0.40253E-02 rms(broyden)= 0.40246E-02
rms(prec ) = 0.57174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8589
5.6784 2.7207 2.3657 1.6987 1.0957 1.0957 0.9490 0.9490 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3111.65453655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94170602
PAW double counting = 5814.08484066 -5752.61321318
entropy T*S EENTRO = 0.01361481
eigenvalues EBANDS = -563.65122272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68980578 eV
energy without entropy = -90.70342059 energy(sigma->0) = -90.69434405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1243725E-02 (-0.3769691E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0597439 magnetization
Broyden mixing:
rms(total) = 0.21051E-02 rms(broyden)= 0.21029E-02
rms(prec ) = 0.31601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9826
6.8026 3.1254 2.5659 1.9752 1.1594 1.1594 1.1273 1.0122 0.9104 0.9855
0.9855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3111.66113792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93740024
PAW double counting = 5812.48003917 -5751.00774477
entropy T*S EENTRO = 0.01358972
eigenvalues EBANDS = -563.64220114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69104951 eV
energy without entropy = -90.70463923 energy(sigma->0) = -90.69557942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.7642824E-03 (-0.1279329E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0602550 magnetization
Broyden mixing:
rms(total) = 0.16792E-02 rms(broyden)= 0.16785E-02
rms(prec ) = 0.22035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
6.9433 3.3549 2.4587 2.2238 1.1424 1.1424 1.2054 0.9223 1.1013 1.1013
0.9460 0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3111.55514565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92991270
PAW double counting = 5810.47422474 -5749.00084177
entropy T*S EENTRO = 0.01360310
eigenvalues EBANDS = -563.74257210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69181379 eV
energy without entropy = -90.70541689 energy(sigma->0) = -90.69634816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2466918E-03 (-0.3231123E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0602951 magnetization
Broyden mixing:
rms(total) = 0.87024E-03 rms(broyden)= 0.86993E-03
rms(prec ) = 0.11410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0480
7.3655 4.1128 2.6265 2.4790 1.7939 1.1403 1.1403 1.0545 1.0545 0.9302
0.9302 0.9984 0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3111.53879062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92844308
PAW double counting = 5809.77995631 -5748.30642760
entropy T*S EENTRO = 0.01360682
eigenvalues EBANDS = -563.75785365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69206048 eV
energy without entropy = -90.70566731 energy(sigma->0) = -90.69659609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.1699126E-03 (-0.2675515E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0600827 magnetization
Broyden mixing:
rms(total) = 0.33587E-03 rms(broyden)= 0.33527E-03
rms(prec ) = 0.46226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9912
7.5354 4.2565 2.6434 2.4505 1.8922 0.9992 0.9992 1.0986 1.0986 0.9820
0.9820 0.8893 1.0249 1.0249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3111.53356200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92913558
PAW double counting = 5810.62391703 -5749.15061284
entropy T*S EENTRO = 0.01361162
eigenvalues EBANDS = -563.76372497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69223040 eV
energy without entropy = -90.70584201 energy(sigma->0) = -90.69676760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2450923E-04 (-0.2108233E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0600686 magnetization
Broyden mixing:
rms(total) = 0.21851E-03 rms(broyden)= 0.21847E-03
rms(prec ) = 0.30797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0500
7.8241 4.6372 2.6960 2.6960 2.0160 1.6288 1.0159 1.0159 1.1299 1.1299
1.0893 1.0893 0.9368 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3111.53380193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92934173
PAW double counting = 5810.82411096 -5749.35083863
entropy T*S EENTRO = 0.01361220
eigenvalues EBANDS = -563.76368441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69225490 eV
energy without entropy = -90.70586711 energy(sigma->0) = -90.69679231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3147003E-04 (-0.4566295E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0600625 magnetization
Broyden mixing:
rms(total) = 0.15193E-03 rms(broyden)= 0.15175E-03
rms(prec ) = 0.20002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0217
7.9210 4.7992 2.9274 2.5728 1.8558 1.8558 1.1246 1.1246 1.0167 1.0167
1.1524 1.1524 1.0008 1.0008 0.9134 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3111.53442853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92944460
PAW double counting = 5810.71073946 -5749.23752461
entropy T*S EENTRO = 0.01361232
eigenvalues EBANDS = -563.76313479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69228637 eV
energy without entropy = -90.70589869 energy(sigma->0) = -90.69682381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3674742E-05 (-0.6778758E-07)
number of electron 50.0000041 magnetization
augmentation part 2.0600625 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.55385399
-Hartree energ DENC = -3111.53957389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92962512
PAW double counting = 5810.77674514 -5749.30357294
entropy T*S EENTRO = 0.01361107
eigenvalues EBANDS = -563.75812973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69229005 eV
energy without entropy = -90.70590112 energy(sigma->0) = -90.69682707
--------------------------------------------------------------------------------------------------------
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 -79.5910 2 -79.5156 3 -79.6866 4 -79.5929 5 -93.1314
6 -93.0152 7 -93.2012 8 -93.2454 9 -39.6711 10 -39.5875
11 -39.5807 12 -39.5287 13 -39.9125 14 -39.6966 15 -40.6924
16 -39.6621 17 -39.7552 18 -40.8599
E-fermi : -5.6260 XC(G=0): -2.5677 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2385 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
13.665 -16.743 -0.035 -0.025 -0.002 0.044 0.032 0.002
-16.743 20.543 0.044 0.032 0.002 -0.056 -0.040 -0.003
-0.035 0.044 -10.226 0.010 -0.043 12.628 -0.013 0.057
-0.025 0.032 0.010 -10.227 0.057 -0.013 12.630 -0.076
-0.002 0.002 -0.043 0.057 -10.331 0.057 -0.076 12.768
0.044 -0.056 12.628 -0.013 0.057 -15.513 0.018 -0.077
0.032 -0.040 -0.013 12.630 -0.076 0.018 -15.515 0.103
0.002 -0.003 0.057 -0.076 12.768 -0.077 0.103 -15.701
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.128 0.082 0.006 0.052 0.033 0.002
0.575 0.140 0.113 0.082 0.003 0.023 0.016 0.000
0.128 0.113 2.272 -0.030 0.092 0.278 -0.015 0.060
0.082 0.082 -0.030 2.275 -0.102 -0.015 0.281 -0.077
0.006 0.003 0.092 -0.102 2.473 0.060 -0.077 0.421
0.052 0.023 0.278 -0.015 0.060 0.038 -0.005 0.017
0.033 0.016 -0.015 0.281 -0.077 -0.005 0.040 -0.021
0.002 0.000 0.060 -0.077 0.421 0.017 -0.021 0.080
------------------------ 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 320.04219 1262.02109 -440.51158 -81.11182 -80.86079 -663.23420
Hartree 978.00190 1701.37951 432.15474 -58.11139 -60.89925 -437.43486
E(xc) -204.35098 -203.86109 -204.99511 -0.06764 -0.01554 -0.54612
Local -1870.56553 -3522.10002 -586.04752 138.84985 141.07697 1081.96743
n-local 14.69881 13.62091 15.20291 0.84083 -0.07497 -0.19598
augment 7.34017 7.12806 8.06472 -0.02911 0.01811 0.71054
Kinetic 741.70389 736.00765 763.87887 -2.13696 1.28511 20.66554
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5964814 1.7291618 -4.7199165 -1.7662381 0.5296441 1.9323490
in kB -8.9665556 2.7704238 -7.5621432 -2.8298266 0.8485838 3.0959657
external PRESSURE = -4.5860917 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
-----------------------------------------------------------------------------------------------
-.380E+02 0.191E+03 0.741E+02 0.373E+02 -.205E+03 -.844E+02 0.452E+00 0.139E+02 0.106E+02 0.241E-04 -.654E-03 -.281E-03
-.169E+03 -.625E+02 0.832E+02 0.179E+03 0.670E+02 -.864E+02 -.897E+01 -.428E+01 0.314E+01 0.210E-03 0.211E-03 -.201E-03
0.962E+02 0.707E+02 -.189E+03 -.971E+02 -.771E+02 0.207E+03 0.968E+00 0.612E+01 -.185E+02 -.115E-03 -.556E-04 0.519E-03
0.145E+03 -.118E+03 0.802E+02 -.161E+03 0.121E+03 -.974E+02 0.164E+02 -.224E+01 0.170E+02 0.260E-05 0.277E-03 0.503E-04
0.101E+03 0.152E+03 -.127E+02 -.104E+03 -.155E+03 0.122E+02 0.298E+01 0.256E+01 0.321E+00 0.162E-03 0.196E-03 0.177E-03
-.179E+03 0.864E+02 0.438E+02 0.180E+03 -.859E+02 -.442E+02 -.167E+01 -.534E+00 0.447E+00 -.229E-03 -.111E-03 -.294E-04
0.104E+03 -.952E+02 -.139E+03 -.103E+03 0.966E+02 0.142E+03 -.682E+00 -.156E+01 -.347E+01 0.197E-04 -.417E-03 0.349E-03
-.510E+02 -.161E+03 0.689E+02 0.561E+02 0.162E+03 -.716E+02 -.563E+01 -.150E+01 0.250E+01 0.237E-03 0.121E-03 -.955E-04
0.756E+01 0.413E+02 -.303E+02 -.743E+01 -.437E+02 0.322E+02 -.839E-01 0.247E+01 -.199E+01 0.111E-05 -.638E-04 0.313E-04
0.425E+02 0.200E+02 0.304E+02 -.448E+02 -.203E+02 -.325E+02 0.224E+01 0.252E+00 0.223E+01 -.151E-04 -.259E-04 -.119E-04
-.297E+02 0.182E+02 0.438E+02 0.308E+02 -.191E+02 -.465E+02 -.112E+01 0.677E+00 0.286E+01 0.283E-04 -.406E-04 -.751E-04
-.436E+02 0.130E+02 -.286E+02 0.454E+02 -.134E+02 0.306E+02 -.199E+01 0.303E+00 -.231E+01 0.353E-04 -.905E-05 0.401E-04
0.468E+02 -.148E+02 -.230E+02 -.498E+02 0.154E+02 0.235E+02 0.299E+01 -.398E+00 -.959E+00 -.152E-04 -.111E-04 0.690E-04
-.149E+02 -.273E+02 -.475E+02 0.170E+02 0.288E+02 0.499E+02 -.199E+01 -.151E+01 -.205E+01 0.776E-05 0.314E-04 0.676E-04
-.127E+02 -.360E+02 -.748E+00 0.162E+02 0.391E+02 0.860E+00 -.403E+01 -.272E+01 -.922E-01 0.269E-04 0.655E-04 0.652E-05
-.141E+01 -.255E+02 0.496E+02 0.900E+00 0.265E+02 -.523E+02 0.201E+00 -.908E+00 0.300E+01 0.366E-04 0.688E-04 -.626E-04
-.359E+02 -.375E+02 -.157E+02 0.377E+02 0.394E+02 0.175E+02 -.213E+01 -.181E+01 -.151E+01 -.138E-04 0.640E-04 -.652E-05
0.296E+02 -.253E+02 0.992E+00 -.335E+02 0.234E+02 -.100E+01 0.424E+01 0.257E+01 -.511E-01 0.269E-04 0.748E-04 0.186E-04
-----------------------------------------------------------------------------------------------
-.221E+01 -.114E+02 -.111E+02 -.355E-13 0.114E-12 -.395E-13 0.221E+01 0.113E+02 0.111E+02 0.431E-03 -.279E-03 0.566E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72924 2.31759 4.83218 -0.300595 -0.392486 0.302850
5.70127 4.72936 4.41574 0.200089 0.153356 -0.031087
3.04962 3.54918 6.62392 0.058778 -0.226177 0.063633
3.31988 5.72369 5.10178 0.510433 0.060795 -0.152971
3.31554 2.22202 5.68693 0.249740 0.012044 -0.233258
6.09164 3.16179 4.51055 0.173268 -0.016470 0.043985
2.82353 5.17367 6.59110 0.420428 -0.137663 -0.233245
4.85380 6.11793 4.46511 -0.486886 -0.578530 -0.182976
3.35904 1.05731 6.61495 0.040056 0.038890 -0.084325
2.25068 2.10194 4.65550 -0.095961 -0.034018 0.078219
6.63205 2.80508 3.16273 -0.011213 -0.242686 0.227221
7.07523 2.99643 5.63888 -0.110508 -0.092178 -0.273377
1.40246 5.39169 6.99814 0.060789 0.205083 -0.442226
3.72728 5.85508 7.53712 0.111976 -0.003297 0.380839
3.95174 8.17922 5.11331 -0.453890 0.314055 0.020283
4.71965 6.57356 3.04494 -0.309008 0.097380 0.301293
5.79418 7.00100 5.20586 -0.386276 0.171575 0.276571
3.30403 7.76862 5.11184 0.328779 0.670325 -0.061429
-----------------------------------------------------------------------------------
total drift: 0.008762 -0.038958 -0.010213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6922900494 eV
energy without entropy= -90.7059011168 energy(sigma->0) = -90.69682707
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.215
2 1.232 3.002 0.004 4.239
3 1.236 2.974 0.005 4.215
4 1.241 2.940 0.005 4.186
5 0.671 0.947 0.300 1.918
6 0.671 0.961 0.320 1.953
7 0.674 0.956 0.300 1.929
8 0.671 0.930 0.290 1.891
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.159
16 0.150 0.001 0.000 0.151
17 0.152 0.001 0.000 0.153
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.15 15.69 1.23 26.08
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.434
User time (sec): 158.618
System time (sec): 0.816
Elapsed time (sec): 159.572
Maximum memory used (kb): 882512.
Average memory used (kb): N/A
Minor page faults: 115336
Major page faults: 0
Voluntary context switches: 2151