./iterations/neb0_image08_iter118_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 01:59:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.221 0.490- 5 1.64 6 1.64
2 0.566 0.459 0.403- 6 1.64 8 1.64
3 0.326 0.351 0.678- 7 1.64 5 1.65
4 0.373 0.580 0.545- 8 1.64 7 1.65
5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.605 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.507 0.604 0.454- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.328 0.098 0.661- 5 1.49
10 0.216 0.227 0.483- 5 1.49
11 0.662 0.239 0.326- 6 1.48
12 0.700 0.313 0.560- 6 1.49
13 0.154 0.540 0.666- 7 1.48
14 0.357 0.569 0.801- 7 1.48
15 0.332 0.859 0.426- 18 0.75
16 0.474 0.680 0.331- 8 1.49
17 0.609 0.676 0.536- 8 1.49
18 0.296 0.816 0.475- 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)
0.471027590 0.221289750 0.489543720
0.566117300 0.459335220 0.402910650
0.325628760 0.350633490 0.678126500
0.372879320 0.580022720 0.544664070
0.331913370 0.220779370 0.577077650
0.604985680 0.305817100 0.445461600
0.299811680 0.512950640 0.676180830
0.507479140 0.603899640 0.453639460
0.328475220 0.098039480 0.661030890
0.216417480 0.227345540 0.482820960
0.662499920 0.239077440 0.326392180
0.700167800 0.313018350 0.559645450
0.154289030 0.539833380 0.665786320
0.356765530 0.568695860 0.801392760
0.332351560 0.859403250 0.425550140
0.474005420 0.679939260 0.330545700
0.609382910 0.676128890 0.535684230
0.295888470 0.816308590 0.474604810
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)
0.47102759 0.22128975 0.48954372
0.56611730 0.45933522 0.40291065
0.32562876 0.35063349 0.67812650
0.37287932 0.58002272 0.54466407
0.33191337 0.22077937 0.57707765
0.60498568 0.30581710 0.44546160
0.29981168 0.51295064 0.67618083
0.50747914 0.60389964 0.45363946
0.32847522 0.09803948 0.66103089
0.21641748 0.22734554 0.48282096
0.66249992 0.23907744 0.32639218
0.70016780 0.31301835 0.55964545
0.15428903 0.53983338 0.66578632
0.35676553 0.56869586 0.80139276
0.33235156 0.85940325 0.42555014
0.47400542 0.67993926 0.33054570
0.60938291 0.67612889 0.53568423
0.29588847 0.81630859 0.47460481
position of ions in cartesian coordinates (Angst):
4.71027590 2.21289750 4.89543720
5.66117300 4.59335220 4.02910650
3.25628760 3.50633490 6.78126500
3.72879320 5.80022720 5.44664070
3.31913370 2.20779370 5.77077650
6.04985680 3.05817100 4.45461600
2.99811680 5.12950640 6.76180830
5.07479140 6.03899640 4.53639460
3.28475220 0.98039480 6.61030890
2.16417480 2.27345540 4.82820960
6.62499920 2.39077440 3.26392180
7.00167800 3.13018350 5.59645450
1.54289030 5.39833380 6.65786320
3.56765530 5.68695860 8.01392760
3.32351560 8.59403250 4.25550140
4.74005420 6.79939260 3.30545700
6.09382910 6.76128890 5.35684230
2.95888470 8.16308590 4.74604810
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1341
Maximum index for augmentation-charges 4066 (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) : 0.3754626E+03 (-0.1428148E+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 = 1089.48552729
-Hartree energ DENC = -2880.33717404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15815506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00544778
eigenvalues EBANDS = -266.57414434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.46262973 eV
energy without entropy = 375.45718195 energy(sigma->0) = 375.46081381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3721418E+03 (-0.3592923E+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 = 1089.48552729
-Hartree energ DENC = -2880.33717404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15815506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00473642
eigenvalues EBANDS = -638.71526293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32079978 eV
energy without entropy = 3.31606336 energy(sigma->0) = 3.31922098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1001148E+03 (-0.9977717E+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 = 1089.48552729
-Hartree energ DENC = -2880.33717404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15815506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01516734
eigenvalues EBANDS = -738.84046256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79396892 eV
energy without entropy = -96.80913627 energy(sigma->0) = -96.79902470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4402236E+01 (-0.4391646E+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 = 1089.48552729
-Hartree energ DENC = -2880.33717404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15815506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01934944
eigenvalues EBANDS = -743.24688113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19620539 eV
energy without entropy = -101.21555483 energy(sigma->0) = -101.20265520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8690099E-01 (-0.8686774E-01)
number of electron 50.0000066 magnetization
augmentation part 2.7006314 magnetization
Broyden mixing:
rms(total) = 0.22727E+01 rms(broyden)= 0.22718E+01
rms(prec ) = 0.27754E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -2880.33717404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15815506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01896668
eigenvalues EBANDS = -743.33339936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28310638 eV
energy without entropy = -101.30207306 energy(sigma->0) = -101.28942861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8658421E+01 (-0.3084091E+01)
number of electron 50.0000054 magnetization
augmentation part 2.1331535 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11906E+01
rms(prec ) = 0.13235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
1.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -2982.35643931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97922328
PAW double counting = 3160.25702761 -3098.64991430
entropy T*S EENTRO = 0.01941665
eigenvalues EBANDS = -637.99467769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62468528 eV
energy without entropy = -92.64410192 energy(sigma->0) = -92.63115749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8699796E+00 (-0.1716130E+00)
number of electron 50.0000054 magnetization
augmentation part 2.0459930 magnetization
Broyden mixing:
rms(total) = 0.47997E+00 rms(broyden)= 0.47990E+00
rms(prec ) = 0.58419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1156 1.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3009.03313442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16454995
PAW double counting = 4885.69741116 -4824.21933166
entropy T*S EENTRO = 0.01656889
eigenvalues EBANDS = -612.50144810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75470571 eV
energy without entropy = -91.77127460 energy(sigma->0) = -91.76022868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3778504E+00 (-0.5495381E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0651772 magnetization
Broyden mixing:
rms(total) = 0.16338E+00 rms(broyden)= 0.16337E+00
rms(prec ) = 0.22284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1949 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3024.69006895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45987562
PAW double counting = 5651.90617075 -5590.43935851
entropy T*S EENTRO = 0.01473233
eigenvalues EBANDS = -597.74888500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37685527 eV
energy without entropy = -91.39158760 energy(sigma->0) = -91.38176605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8302376E-01 (-0.1323327E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0675922 magnetization
Broyden mixing:
rms(total) = 0.42444E-01 rms(broyden)= 0.42423E-01
rms(prec ) = 0.85921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
2.4563 1.0981 1.0981 1.7226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3040.53981521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46259188
PAW double counting = 5957.16049045 -5895.74709576
entropy T*S EENTRO = 0.01461305
eigenvalues EBANDS = -582.76529441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29383151 eV
energy without entropy = -91.30844456 energy(sigma->0) = -91.29870253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8813569E-02 (-0.4704456E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0567239 magnetization
Broyden mixing:
rms(total) = 0.30751E-01 rms(broyden)= 0.30739E-01
rms(prec ) = 0.53436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
2.5036 2.5036 0.9547 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3050.73761744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86224751
PAW double counting = 5970.20802437 -5908.81057555
entropy T*S EENTRO = 0.01500426
eigenvalues EBANDS = -572.94277957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28501794 eV
energy without entropy = -91.30002220 energy(sigma->0) = -91.29001936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4769767E-02 (-0.1448101E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0646104 magnetization
Broyden mixing:
rms(total) = 0.15615E-01 rms(broyden)= 0.15606E-01
rms(prec ) = 0.30415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6639
2.7989 1.9575 1.9575 0.9506 1.1596 1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3051.81691813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75555255
PAW double counting = 5882.79979923 -5821.35231059
entropy T*S EENTRO = 0.01492118
eigenvalues EBANDS = -571.81151043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28978771 eV
energy without entropy = -91.30470889 energy(sigma->0) = -91.29476144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2741732E-02 (-0.2937141E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0648038 magnetization
Broyden mixing:
rms(total) = 0.11543E-01 rms(broyden)= 0.11543E-01
rms(prec ) = 0.19738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7888
3.6589 2.5588 2.0054 0.9861 1.0153 1.1485 1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3054.78670070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85913052
PAW double counting = 5904.69214058 -5843.24367719
entropy T*S EENTRO = 0.01488305
eigenvalues EBANDS = -568.94898419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29252944 eV
energy without entropy = -91.30741250 energy(sigma->0) = -91.29749046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3659330E-02 (-0.1725473E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0620090 magnetization
Broyden mixing:
rms(total) = 0.46257E-02 rms(broyden)= 0.46217E-02
rms(prec ) = 0.90445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8334
4.1872 2.5208 2.1189 1.4788 0.9458 1.0689 1.1734 1.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3056.47049770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87899380
PAW double counting = 5906.59300161 -5845.14637282
entropy T*S EENTRO = 0.01494466
eigenvalues EBANDS = -567.28693680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29618877 eV
energy without entropy = -91.31113343 energy(sigma->0) = -91.30117032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3486039E-02 (-0.7354441E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0619995 magnetization
Broyden mixing:
rms(total) = 0.35082E-02 rms(broyden)= 0.35059E-02
rms(prec ) = 0.57053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9128
5.4354 2.6418 2.4147 1.5301 0.9040 1.0746 1.0746 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3057.01083218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88091798
PAW double counting = 5911.32594205 -5849.87951942
entropy T*S EENTRO = 0.01499755
eigenvalues EBANDS = -566.75185927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29967481 eV
energy without entropy = -91.31467236 energy(sigma->0) = -91.30467399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1322147E-02 (-0.2156827E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0611613 magnetization
Broyden mixing:
rms(total) = 0.39575E-02 rms(broyden)= 0.39569E-02
rms(prec ) = 0.53708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
5.8915 2.7190 2.2885 1.8753 0.9532 0.9532 1.1181 1.1181 1.1531 1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3057.32177355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89171470
PAW double counting = 5915.49927101 -5854.05569008
entropy T*S EENTRO = 0.01498656
eigenvalues EBANDS = -566.45018409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30099696 eV
energy without entropy = -91.31598352 energy(sigma->0) = -91.30599248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1220476E-02 (-0.3579267E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0622818 magnetization
Broyden mixing:
rms(total) = 0.17963E-02 rms(broyden)= 0.17931E-02
rms(prec ) = 0.26758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9882
6.7969 3.1663 2.5343 1.9392 1.1596 1.1596 1.1998 0.9578 0.9578 0.9993
0.9993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3057.12437839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87552626
PAW double counting = 5906.96812776 -5845.52138351
entropy T*S EENTRO = 0.01494780
eigenvalues EBANDS = -566.63573585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30221743 eV
energy without entropy = -91.31716523 energy(sigma->0) = -91.30720003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4535553E-03 (-0.5814780E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0624160 magnetization
Broyden mixing:
rms(total) = 0.14849E-02 rms(broyden)= 0.14847E-02
rms(prec ) = 0.19366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9674
6.9899 3.3248 2.5604 2.0969 1.5805 1.0044 1.0044 1.1374 1.1374 0.9357
0.9357 0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3057.12573278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87496320
PAW double counting = 5907.75177094 -5846.30534061
entropy T*S EENTRO = 0.01496140
eigenvalues EBANDS = -566.63397161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30267099 eV
energy without entropy = -91.31763238 energy(sigma->0) = -91.30765812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2426966E-03 (-0.4382724E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0623949 magnetization
Broyden mixing:
rms(total) = 0.11394E-02 rms(broyden)= 0.11388E-02
rms(prec ) = 0.14172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0179
7.2153 3.9780 2.5109 2.5109 1.7858 1.1608 1.1608 1.0810 1.0810 0.9292
0.9292 0.9448 0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3057.08789495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87296335
PAW double counting = 5907.14727708 -5845.70058353
entropy T*S EENTRO = 0.01497032
eigenvalues EBANDS = -566.67032444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30291369 eV
energy without entropy = -91.31788401 energy(sigma->0) = -91.30790379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1271714E-03 (-0.1419895E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0622074 magnetization
Broyden mixing:
rms(total) = 0.51676E-03 rms(broyden)= 0.51660E-03
rms(prec ) = 0.66968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0239
7.6238 4.3243 2.7334 2.3794 1.8743 0.9816 0.9816 1.1861 1.1861 1.0907
1.0907 0.9523 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3057.09375355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87374348
PAW double counting = 5908.11196037 -5846.66569320
entropy T*S EENTRO = 0.01497192
eigenvalues EBANDS = -566.66494836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30304086 eV
energy without entropy = -91.31801278 energy(sigma->0) = -91.30803150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3236759E-04 (-0.7537915E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0620569 magnetization
Broyden mixing:
rms(total) = 0.23057E-03 rms(broyden)= 0.23021E-03
rms(prec ) = 0.31782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0039
7.6940 4.4913 2.5917 2.5917 1.9091 0.9947 0.9947 1.2314 1.2314 1.1829
1.1829 1.2358 0.9106 0.9106 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3057.11121625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87499707
PAW double counting = 5908.69000490 -5847.24397543
entropy T*S EENTRO = 0.01496876
eigenvalues EBANDS = -566.64853077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30307322 eV
energy without entropy = -91.31804199 energy(sigma->0) = -91.30806281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2258444E-04 (-0.4698807E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0620793 magnetization
Broyden mixing:
rms(total) = 0.20819E-03 rms(broyden)= 0.20800E-03
rms(prec ) = 0.26907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
7.8972 4.8650 2.7658 2.7658 1.9956 1.8859 0.9919 0.9919 1.1929 1.1929
1.1055 1.1055 0.9035 0.9035 0.8676 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3057.10257374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87457221
PAW double counting = 5908.41390372 -5846.96778327
entropy T*S EENTRO = 0.01496631
eigenvalues EBANDS = -566.65685951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30309581 eV
energy without entropy = -91.31806212 energy(sigma->0) = -91.30808458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.6329815E-05 (-0.1294242E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0620793 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.48552729
-Hartree energ DENC = -3057.10178408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87453284
PAW double counting = 5908.39101285 -5846.94487350
entropy T*S EENTRO = 0.01496661
eigenvalues EBANDS = -566.65763534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30310214 eV
energy without entropy = -91.31806875 energy(sigma->0) = -91.30809101
--------------------------------------------------------------------------------------------------------
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 -79.6895 2 -79.6744 3 -79.7206 4 -79.7562 5 -93.1430
6 -93.1148 7 -93.1822 8 -93.1342 9 -39.6836 10 -39.6384
11 -39.7052 12 -39.6598 13 -39.7336 14 -39.7459 15 -40.4032
16 -39.6489 17 -39.6482 18 -40.4240
E-fermi : -5.7364 XC(G=0): -2.5907 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3320 2.00000
2 -23.8011 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.040 -0.021 0.002 0.050 0.027 -0.003
-16.762 20.568 0.051 0.027 -0.003 -0.064 -0.034 0.004
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-0.021 0.027 0.012 -10.251 0.062 -0.016 12.663 -0.082
0.002 -0.003 -0.039 0.062 -10.348 0.051 -0.082 12.792
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-0.003 0.004 0.051 -0.082 12.792 -0.069 0.111 -15.735
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.139 0.072 -0.009 0.056 0.029 -0.004
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0.139 0.129 2.264 -0.028 0.075 0.277 -0.017 0.053
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-0.004 -0.002 0.053 -0.084 0.415 0.015 -0.024 0.078
------------------------ 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 110.87618 1221.72383 -243.11661 -45.48524 -47.12369 -733.43717
Hartree 813.57141 1675.85264 567.67702 -40.79577 -33.05426 -474.88204
E(xc) -204.61995 -204.07351 -204.82417 0.01654 -0.11020 -0.67012
Local -1503.23073 -3457.43073 -911.81994 88.27570 76.68697 1182.82002
n-local 14.72100 14.56939 15.16155 -0.16289 0.61204 0.79304
augment 7.64196 6.97945 7.89136 -0.03459 0.02391 0.78433
Kinetic 750.72005 732.88351 758.24466 -2.51710 3.04699 24.65789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7870376 -1.9623581 -3.2530766 -0.7033362 0.0817671 0.0659465
in kB -4.4653284 -3.1440457 -5.2120056 -1.1268694 0.1310055 0.1056579
external PRESSURE = -4.2737932 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
-----------------------------------------------------------------------------------------------
-.337E+02 0.188E+03 0.650E+02 0.347E+02 -.204E+03 -.738E+02 -.102E+01 0.162E+02 0.875E+01 0.639E-04 0.200E-03 0.260E-03
-.128E+03 -.454E+02 0.165E+03 0.131E+03 0.471E+02 -.184E+03 -.356E+01 -.173E+01 0.187E+02 0.239E-03 0.219E-03 -.536E-03
0.750E+02 0.654E+02 -.195E+03 -.711E+02 -.720E+02 0.215E+03 -.383E+01 0.656E+01 -.199E+02 -.129E-03 -.376E-04 0.684E-03
0.916E+02 -.151E+03 0.111E+02 -.104E+03 0.159E+03 -.188E+02 0.122E+02 -.803E+01 0.787E+01 -.963E-04 0.309E-03 0.589E-04
0.117E+03 0.141E+03 -.110E+02 -.120E+03 -.143E+03 0.108E+02 0.271E+01 0.193E+01 0.180E+00 -.907E-03 0.398E-03 0.102E-02
-.169E+03 0.807E+02 0.373E+02 0.172E+03 -.814E+02 -.372E+02 -.333E+01 0.671E+00 -.886E-01 0.717E-03 0.104E-02 -.421E-03
0.106E+03 -.905E+02 -.135E+03 -.108E+03 0.918E+02 0.137E+03 0.195E+01 -.130E+01 -.258E+01 0.208E-03 -.399E-03 -.198E-04
-.756E+02 -.157E+03 0.571E+02 0.775E+02 0.160E+03 -.581E+02 -.175E+01 -.266E+01 0.907E+00 -.284E-04 -.392E-03 -.626E-04
0.109E+02 0.419E+02 -.281E+02 -.109E+02 -.445E+02 0.298E+02 0.758E-01 0.264E+01 -.181E+01 -.588E-04 -.492E-04 0.777E-04
0.457E+02 0.141E+02 0.276E+02 -.481E+02 -.140E+02 -.296E+02 0.243E+01 -.134E+00 0.199E+01 -.859E-04 0.504E-05 0.311E-04
-.306E+02 0.255E+02 0.392E+02 0.318E+02 -.270E+02 -.418E+02 -.125E+01 0.145E+01 0.261E+01 0.620E-04 0.145E-04 -.824E-04
-.453E+02 0.768E+01 -.295E+02 0.474E+02 -.761E+01 0.320E+02 -.202E+01 -.168E+00 -.242E+01 0.728E-04 0.534E-04 0.406E-04
0.511E+02 -.158E+02 -.102E+02 -.543E+02 0.164E+02 0.990E+01 0.315E+01 -.574E+00 0.219E+00 -.922E-05 -.150E-04 0.478E-04
-.621E+01 -.236E+02 -.488E+02 0.749E+01 0.248E+02 0.516E+02 -.122E+01 -.120E+01 -.272E+01 0.119E-04 0.260E-05 0.347E-04
0.101E+00 -.213E+02 0.230E+02 0.237E+01 0.243E+02 -.264E+02 -.247E+01 -.293E+01 0.336E+01 0.140E-04 -.178E-04 0.454E-04
0.188E+01 -.317E+02 0.434E+02 -.265E+01 0.333E+02 -.460E+02 0.708E+00 -.164E+01 0.268E+01 0.246E-04 0.145E-04 -.346E-04
-.387E+02 -.335E+02 -.186E+02 0.408E+02 0.349E+02 0.202E+02 -.213E+01 -.153E+01 -.171E+01 -.241E-04 -.608E-06 0.390E-06
0.245E+02 -.568E+01 -.623E+01 -.271E+02 0.274E+01 0.964E+01 0.251E+01 0.296E+01 -.334E+01 0.488E-04 0.142E-04 0.226E-04
-----------------------------------------------------------------------------------------------
-.311E+01 -.105E+02 -.127E+02 0.426E-13 0.183E-12 -.101E-12 0.310E+01 0.105E+02 0.127E+02 0.124E-03 0.136E-02 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71028 2.21290 4.89544 0.006795 -0.029565 0.046496
5.66117 4.59335 4.02911 0.070493 0.025284 -0.049946
3.25629 3.50633 6.78126 0.025210 -0.029011 0.063287
3.72879 5.80023 5.44664 -0.140269 0.033170 0.125466
3.31913 2.20779 5.77078 -0.026444 -0.060352 -0.028733
6.04986 3.05817 4.45462 -0.070013 -0.024214 0.013151
2.99812 5.12951 6.76181 0.075453 0.024168 -0.134400
5.07479 6.03900 4.53639 0.093742 0.038459 -0.080050
3.28475 0.98039 6.61031 0.022330 0.044827 -0.034119
2.16417 2.27346 4.82821 0.042901 -0.036341 0.001114
6.62500 2.39077 3.26392 0.041392 -0.036089 -0.010846
7.00168 3.13018 5.59645 0.037855 -0.090706 0.040640
1.54289 5.39833 6.65786 -0.056416 0.039452 -0.040225
3.56766 5.68696 8.01393 0.051491 0.023581 0.021558
3.32352 8.59403 4.25550 -0.001789 0.152914 -0.063433
4.74005 6.79939 3.30546 -0.061965 -0.025387 0.077436
6.09383 6.76129 5.35684 -0.025692 -0.071101 -0.013995
2.95888 8.16309 4.74605 -0.085074 0.020911 0.066598
-----------------------------------------------------------------------------------
total drift: -0.006079 -0.007512 -0.002530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3031021385 eV
energy without entropy= -91.3180687527 energy(sigma->0) = -91.30809101
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.215
2 1.236 2.977 0.005 4.218
3 1.238 2.970 0.005 4.213
4 1.234 2.977 0.005 4.216
5 0.672 0.955 0.304 1.931
6 0.672 0.959 0.308 1.939
7 0.673 0.957 0.305 1.935
8 0.672 0.956 0.307 1.936
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 0.153 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 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.216
User time (sec): 156.344
System time (sec): 0.872
Elapsed time (sec): 157.376
Maximum memory used (kb): 892352.
Average memory used (kb): N/A
Minor page faults: 166381
Major page faults: 0
Voluntary context switches: 2449