iterations/neb0_image07_iter139_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 02:58:02
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 0.470 0.232 0.493- 5 1.64 6 1.65
2 0.587 0.468 0.415- 8 1.64 6 1.65
3 0.317 0.352 0.679- 7 1.65 5 1.65
4 0.360 0.565 0.522- 7 1.64 8 1.64
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.610 0.308 0.449- 11 1.49 12 1.49 1 1.65 2 1.65
7 0.296 0.514 0.663- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.501 0.604 0.447- 17 1.48 16 1.49 4 1.64 2 1.64
9 0.333 0.099 0.660- 5 1.48
10 0.216 0.219 0.482- 5 1.49
11 0.660 0.237 0.329- 6 1.49
12 0.707 0.300 0.562- 6 1.49
13 0.151 0.545 0.659- 7 1.48
14 0.365 0.582 0.776- 7 1.49
15 0.348 0.856 0.461- 18 0.74
16 0.456 0.672 0.322- 8 1.49
17 0.585 0.693 0.531- 8 1.48
18 0.317 0.804 0.504- 15 0.74
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)
0.470077800 0.232364130 0.492644820
0.586663480 0.467849760 0.414645010
0.316984590 0.351901910 0.679128240
0.360414260 0.565141530 0.521944050
0.330434970 0.222361330 0.578128790
0.609639830 0.308154300 0.448986900
0.295608970 0.514346740 0.663285240
0.500831680 0.603950890 0.447118880
0.333187020 0.098876790 0.659839630
0.216029760 0.218995590 0.482240690
0.659994040 0.236737340 0.328510070
0.707025140 0.300284040 0.561701300
0.150691170 0.544676740 0.659236670
0.365357690 0.581820750 0.775785000
0.348488310 0.856271720 0.460751830
0.456343140 0.671993590 0.322011940
0.584928130 0.692612240 0.531221050
0.317386080 0.804178490 0.503877790
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)
0.47007780 0.23236413 0.49264482
0.58666348 0.46784976 0.41464501
0.31698459 0.35190191 0.67912824
0.36041426 0.56514153 0.52194405
0.33043497 0.22236133 0.57812879
0.60963983 0.30815430 0.44898690
0.29560897 0.51434674 0.66328524
0.50083168 0.60395089 0.44711888
0.33318702 0.09887679 0.65983963
0.21602976 0.21899559 0.48224069
0.65999404 0.23673734 0.32851007
0.70702514 0.30028404 0.56170130
0.15069117 0.54467674 0.65923667
0.36535769 0.58182075 0.77578500
0.34848831 0.85627172 0.46075183
0.45634314 0.67199359 0.32201194
0.58492813 0.69261224 0.53122105
0.31738608 0.80417849 0.50387779
position of ions in cartesian coordinates (Angst):
4.70077800 2.32364130 4.92644820
5.86663480 4.67849760 4.14645010
3.16984590 3.51901910 6.79128240
3.60414260 5.65141530 5.21944050
3.30434970 2.22361330 5.78128790
6.09639830 3.08154300 4.48986900
2.95608970 5.14346740 6.63285240
5.00831680 6.03950890 4.47118880
3.33187020 0.98876790 6.59839630
2.16029760 2.18995590 4.82240690
6.59994040 2.36737340 3.28510070
7.07025140 3.00284040 5.61701300
1.50691170 5.44676740 6.59236670
3.65357690 5.81820750 7.75785000
3.48488310 8.56271720 4.60751830
4.56343140 6.71993590 3.22011940
5.84928130 6.92612240 5.31221050
3.17386080 8.04178490 5.03877790
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4062 (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) : 0.3761629E+03 (-0.1428571E+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 = 1110.31892482
-Hartree energ DENC = -2900.60537948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26439505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00728007
eigenvalues EBANDS = -266.53255576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.16292255 eV
energy without entropy = 376.17020261 energy(sigma->0) = 376.16534924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3721795E+03 (-0.3599528E+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 = 1110.31892482
-Hartree energ DENC = -2900.60537948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26439505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00924833
eigenvalues EBANDS = -638.72859406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.98341265 eV
energy without entropy = 3.97416432 energy(sigma->0) = 3.98032987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1005089E+03 (-0.1001600E+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 = 1110.31892482
-Hartree energ DENC = -2900.60537948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26439505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01508202
eigenvalues EBANDS = -739.24337362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.52553322 eV
energy without entropy = -96.54061524 energy(sigma->0) = -96.53056056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4554925E+01 (-0.4541620E+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 = 1110.31892482
-Hartree energ DENC = -2900.60537948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26439505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01793453
eigenvalues EBANDS = -743.80115075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08045785 eV
energy without entropy = -101.09839238 energy(sigma->0) = -101.08643603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9048988E-01 (-0.9044996E-01)
number of electron 50.0000010 magnetization
augmentation part 2.6973963 magnetization
Broyden mixing:
rms(total) = 0.22721E+01 rms(broyden)= 0.22712E+01
rms(prec ) = 0.27731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -2900.60537948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26439505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01761687
eigenvalues EBANDS = -743.89132298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17094774 eV
energy without entropy = -101.18856460 energy(sigma->0) = -101.17682003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8617120E+01 (-0.3065017E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1314248 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11912E+01
rms(prec ) = 0.13235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
1.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3002.20779058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06076625
PAW double counting = 3161.29333714 -3099.68112569
entropy T*S EENTRO = 0.01788993
eigenvalues EBANDS = -638.99098084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55382777 eV
energy without entropy = -92.57171770 energy(sigma->0) = -92.55979108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8636889E+00 (-0.1681635E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0447339 magnetization
Broyden mixing:
rms(total) = 0.47996E+00 rms(broyden)= 0.47990E+00
rms(prec ) = 0.58389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
1.1111 1.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3028.85494410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23547529
PAW double counting = 4890.64907223 -4829.16673928
entropy T*S EENTRO = 0.01615864
eigenvalues EBANDS = -613.52323762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69013882 eV
energy without entropy = -91.70629746 energy(sigma->0) = -91.69552503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3754361E+00 (-0.5424722E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0635404 magnetization
Broyden mixing:
rms(total) = 0.16335E+00 rms(broyden)= 0.16334E+00
rms(prec ) = 0.22235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1935 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3044.55708144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53053861
PAW double counting = 5662.24808628 -5600.77841752
entropy T*S EENTRO = 0.01454801
eigenvalues EBANDS = -598.72645269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31470273 eV
energy without entropy = -91.32925074 energy(sigma->0) = -91.31955207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8191571E-01 (-0.1290262E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0657527 magnetization
Broyden mixing:
rms(total) = 0.42392E-01 rms(broyden)= 0.42373E-01
rms(prec ) = 0.85527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
2.4466 1.0973 1.0973 1.6962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3060.32368680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52428920
PAW double counting = 5963.57516318 -5902.15925837
entropy T*S EENTRO = 0.01422633
eigenvalues EBANDS = -583.81759658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23278702 eV
energy without entropy = -91.24701335 energy(sigma->0) = -91.23752913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8974070E-02 (-0.4419019E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0553610 magnetization
Broyden mixing:
rms(total) = 0.30030E-01 rms(broyden)= 0.30018E-01
rms(prec ) = 0.52958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6682
2.5228 2.5228 0.9577 1.1688 1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3070.34136775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91648491
PAW double counting = 5978.19433070 -5916.79269412
entropy T*S EENTRO = 0.01431319
eigenvalues EBANDS = -574.16895589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22381295 eV
energy without entropy = -91.23812614 energy(sigma->0) = -91.22858401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4912239E-02 (-0.1430957E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0632787 magnetization
Broyden mixing:
rms(total) = 0.16524E-01 rms(broyden)= 0.16516E-01
rms(prec ) = 0.30714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
2.7807 1.9643 1.9643 0.9419 1.1489 1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3071.68471635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81500290
PAW double counting = 5887.97299225 -5826.52158386
entropy T*S EENTRO = 0.01436043
eigenvalues EBANDS = -572.77885657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22872519 eV
energy without entropy = -91.24308562 energy(sigma->0) = -91.23351200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2592738E-02 (-0.2667669E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0632584 magnetization
Broyden mixing:
rms(total) = 0.11915E-01 rms(broyden)= 0.11915E-01
rms(prec ) = 0.20232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7779
3.5582 2.5523 2.0176 0.9542 1.0493 1.1567 1.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3074.47005443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91443112
PAW double counting = 5912.34888369 -5850.89721301
entropy T*S EENTRO = 0.01432801
eigenvalues EBANDS = -570.09576933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23131793 eV
energy without entropy = -91.24564594 energy(sigma->0) = -91.23609393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3859874E-02 (-0.2250589E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0597570 magnetization
Broyden mixing:
rms(total) = 0.47635E-02 rms(broyden)= 0.47574E-02
rms(prec ) = 0.91142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8108
4.1681 2.4703 2.2947 0.9523 1.1643 1.1643 1.1361 1.1361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3076.37333459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94578113
PAW double counting = 5918.42768094 -5856.97883182
entropy T*S EENTRO = 0.01432302
eigenvalues EBANDS = -568.22487249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23517780 eV
energy without entropy = -91.24950081 energy(sigma->0) = -91.23995214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2661838E-02 (-0.4160551E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0600748 magnetization
Broyden mixing:
rms(total) = 0.30357E-02 rms(broyden)= 0.30348E-02
rms(prec ) = 0.55781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9782
5.6689 2.6960 2.4865 1.5514 0.9203 1.1187 1.1187 1.1219 1.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3076.84152372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94847286
PAW double counting = 5920.64111122 -5859.19124009
entropy T*S EENTRO = 0.01437586
eigenvalues EBANDS = -567.76311178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23783964 eV
energy without entropy = -91.25221549 energy(sigma->0) = -91.24263159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2349801E-02 (-0.2339553E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0597525 magnetization
Broyden mixing:
rms(total) = 0.29739E-02 rms(broyden)= 0.29736E-02
rms(prec ) = 0.41736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9703
6.1563 2.7639 2.1573 2.1573 1.1587 1.1587 0.9465 0.9465 1.1290 1.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3077.12425646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95113278
PAW double counting = 5921.46530597 -5860.01783920
entropy T*S EENTRO = 0.01439708
eigenvalues EBANDS = -567.48300562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24018944 eV
energy without entropy = -91.25458652 energy(sigma->0) = -91.24498846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1005756E-02 (-0.2132078E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0608887 magnetization
Broyden mixing:
rms(total) = 0.15393E-02 rms(broyden)= 0.15376E-02
rms(prec ) = 0.22498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0557
6.9218 3.3105 2.5797 1.9847 1.3718 1.1341 1.1341 0.9352 0.9352 1.1528
1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3076.90506422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93396082
PAW double counting = 5913.48756696 -5852.03706312
entropy T*S EENTRO = 0.01437160
eigenvalues EBANDS = -567.68904325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24119519 eV
energy without entropy = -91.25556679 energy(sigma->0) = -91.24598573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.4672916E-03 (-0.3791564E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0608016 magnetization
Broyden mixing:
rms(total) = 0.11987E-02 rms(broyden)= 0.11986E-02
rms(prec ) = 0.15326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1074
7.3776 3.8236 2.6283 2.3156 1.7850 1.1566 1.1566 1.1018 1.1018 0.9211
0.9604 0.9604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3076.94836124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93658703
PAW double counting = 5915.98701201 -5854.53724698
entropy T*S EENTRO = 0.01437904
eigenvalues EBANDS = -567.64810836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24166248 eV
energy without entropy = -91.25604153 energy(sigma->0) = -91.24645550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2067055E-03 (-0.2680926E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0606029 magnetization
Broyden mixing:
rms(total) = 0.51048E-03 rms(broyden)= 0.51027E-03
rms(prec ) = 0.65960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0954
7.5272 4.2904 2.6638 2.4254 1.8353 1.0978 1.0978 1.1468 1.1468 1.0768
1.0768 0.9279 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3076.92782428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93601689
PAW double counting = 5916.57793030 -5855.12826463
entropy T*S EENTRO = 0.01438304
eigenvalues EBANDS = -567.66818652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24186919 eV
energy without entropy = -91.25625223 energy(sigma->0) = -91.24666354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4987908E-04 (-0.6987768E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0604492 magnetization
Broyden mixing:
rms(total) = 0.20549E-03 rms(broyden)= 0.20518E-03
rms(prec ) = 0.30351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0968
7.7032 4.5325 2.6823 2.2809 1.9722 1.7851 1.1616 1.1616 1.1126 1.1126
0.9381 0.9381 0.9871 0.9871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3076.93744792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93682227
PAW double counting = 5917.26862127 -5855.81924933
entropy T*S EENTRO = 0.01437580
eigenvalues EBANDS = -567.65911719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24191907 eV
energy without entropy = -91.25629487 energy(sigma->0) = -91.24671100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3013449E-04 (-0.4478069E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0604244 magnetization
Broyden mixing:
rms(total) = 0.29235E-03 rms(broyden)= 0.29227E-03
rms(prec ) = 0.36882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0852
7.9236 4.7730 2.7604 2.7604 1.9626 1.9626 1.1424 1.1424 0.9595 0.9595
1.1049 1.1049 0.9141 0.9141 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3076.94266147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93716569
PAW double counting = 5917.40337731 -5855.95408835
entropy T*S EENTRO = 0.01437558
eigenvalues EBANDS = -567.65419398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24194920 eV
energy without entropy = -91.25632478 energy(sigma->0) = -91.24674106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7266769E-05 (-0.1163670E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0604244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.31892482
-Hartree energ DENC = -3076.93728689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93689889
PAW double counting = 5917.31282294 -5855.86350385
entropy T*S EENTRO = 0.01437818
eigenvalues EBANDS = -567.65934176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24195647 eV
energy without entropy = -91.25633465 energy(sigma->0) = -91.24674920
--------------------------------------------------------------------------------------------------------
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 -79.6909 2 -79.7335 3 -79.7052 4 -79.7872 5 -93.1320
6 -93.1838 7 -93.1477 8 -93.1392 9 -39.6984 10 -39.6297
11 -39.6841 12 -39.6099 13 -39.7560 14 -39.7547 15 -40.5273
16 -39.5820 17 -39.7453 18 -40.5857
E-fermi : -5.7239 XC(G=0): -2.5754 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3771 2.00000
2 -23.8288 2.00000
3 -23.8045 2.00000
4 -23.2614 2.00000
5 -14.2748 2.00000
6 -13.1368 2.00000
7 -12.9783 2.00000
8 -11.0691 2.00000
9 -10.4233 2.00000
10 -9.6727 2.00000
11 -9.6078 2.00000
12 -9.2587 2.00000
13 -9.1958 2.00000
14 -8.8571 2.00000
15 -8.7753 2.00000
16 -8.5647 2.00000
17 -8.1270 2.00000
18 -7.6763 2.00000
19 -7.5870 2.00000
20 -7.2157 2.00000
21 -6.9726 2.00000
22 -6.8541 2.00000
23 -6.2319 2.00193
24 -6.1756 2.00636
25 -5.8884 1.99135
26 0.1887 0.00000
27 0.3636 0.00000
28 0.4545 0.00000
29 0.5659 0.00000
30 0.7912 0.00000
31 1.2955 0.00000
32 1.3719 0.00000
33 1.5193 0.00000
34 1.5883 0.00000
35 1.7790 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3776 2.00000
2 -23.8293 2.00000
3 -23.8050 2.00000
4 -23.2619 2.00000
5 -14.2750 2.00000
6 -13.1372 2.00000
7 -12.9785 2.00000
8 -11.0697 2.00000
9 -10.4222 2.00000
10 -9.6741 2.00000
11 -9.6073 2.00000
12 -9.2599 2.00000
13 -9.1973 2.00000
14 -8.8576 2.00000
15 -8.7750 2.00000
16 -8.5653 2.00000
17 -8.1276 2.00000
18 -7.6776 2.00000
19 -7.5878 2.00000
20 -7.2162 2.00000
21 -6.9737 2.00000
22 -6.8548 2.00000
23 -6.2326 2.00190
24 -6.1739 2.00657
25 -5.8942 2.00412
26 0.2971 0.00000
27 0.3569 0.00000
28 0.5005 0.00000
29 0.6777 0.00000
30 0.7643 0.00000
31 0.9823 0.00000
32 1.3360 0.00000
33 1.5031 0.00000
34 1.6924 0.00000
35 1.7247 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3776 2.00000
2 -23.8292 2.00000
3 -23.8049 2.00000
4 -23.2620 2.00000
5 -14.2740 2.00000
6 -13.1395 2.00000
7 -12.9792 2.00000
8 -11.0679 2.00000
9 -10.3795 2.00000
10 -9.7252 2.00000
11 -9.6458 2.00000
12 -9.2978 2.00000
13 -9.1989 2.00000
14 -8.7923 2.00000
15 -8.7101 2.00000
16 -8.5642 2.00000
17 -8.1696 2.00000
18 -7.6773 2.00000
19 -7.5800 2.00000
20 -7.2111 2.00000
21 -6.9702 2.00000
22 -6.8740 2.00000
23 -6.2394 2.00162
24 -6.1789 2.00596
25 -5.8828 1.97729
26 0.2566 0.00000
27 0.3787 0.00000
28 0.5050 0.00000
29 0.6124 0.00000
30 0.9273 0.00000
31 1.0692 0.00000
32 1.3162 0.00000
33 1.6170 0.00000
34 1.6703 0.00000
35 1.7608 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3776 2.00000
2 -23.8293 2.00000
3 -23.8049 2.00000
4 -23.2620 2.00000
5 -14.2749 2.00000
6 -13.1371 2.00000
7 -12.9786 2.00000
8 -11.0697 2.00000
9 -10.4234 2.00000
10 -9.6734 2.00000
11 -9.6082 2.00000
12 -9.2592 2.00000
13 -9.1967 2.00000
14 -8.8576 2.00000
15 -8.7759 2.00000
16 -8.5644 2.00000
17 -8.1280 2.00000
18 -7.6773 2.00000
19 -7.5877 2.00000
20 -7.2166 2.00000
21 -6.9717 2.00000
22 -6.8550 2.00000
23 -6.2340 2.00184
24 -6.1758 2.00633
25 -5.8903 1.99563
26 0.2469 0.00000
27 0.3913 0.00000
28 0.5405 0.00000
29 0.6117 0.00000
30 0.7675 0.00000
31 0.8688 0.00000
32 1.3286 0.00000
33 1.5211 0.00000
34 1.7344 0.00000
35 1.7969 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3776 2.00000
2 -23.8293 2.00000
3 -23.8049 2.00000
4 -23.2618 2.00000
5 -14.2741 2.00000
6 -13.1396 2.00000
7 -12.9791 2.00000
8 -11.0680 2.00000
9 -10.3781 2.00000
10 -9.7243 2.00000
11 -9.6472 2.00000
12 -9.2983 2.00000
13 -9.2000 2.00000
14 -8.7917 2.00000
15 -8.7097 2.00000
16 -8.5643 2.00000
17 -8.1696 2.00000
18 -7.6774 2.00000
19 -7.5799 2.00000
20 -7.2105 2.00000
21 -6.9707 2.00000
22 -6.8738 2.00000
23 -6.2398 2.00161
24 -6.1763 2.00627
25 -5.8878 1.98975
26 0.3093 0.00000
27 0.4521 0.00000
28 0.5621 0.00000
29 0.6867 0.00000
30 0.9374 0.00000
31 1.0004 0.00000
32 1.3119 0.00000
33 1.4033 0.00000
34 1.5346 0.00000
35 1.7216 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3776 2.00000
2 -23.8292 2.00000
3 -23.8049 2.00000
4 -23.2619 2.00000
5 -14.2740 2.00000
6 -13.1395 2.00000
7 -12.9791 2.00000
8 -11.0678 2.00000
9 -10.3793 2.00000
10 -9.7252 2.00000
11 -9.6460 2.00000
12 -9.2978 2.00000
13 -9.1993 2.00000
14 -8.7924 2.00000
15 -8.7101 2.00000
16 -8.5636 2.00000
17 -8.1698 2.00000
18 -7.6773 2.00000
19 -7.5799 2.00000
20 -7.2111 2.00000
21 -6.9689 2.00000
22 -6.8738 2.00000
23 -6.2408 2.00157
24 -6.1782 2.00604
25 -5.8840 1.98043
26 0.2915 0.00000
27 0.3474 0.00000
28 0.5788 0.00000
29 0.6867 0.00000
30 0.9405 0.00000
31 1.0752 0.00000
32 1.3152 0.00000
33 1.4466 0.00000
34 1.4745 0.00000
35 1.6613 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3775 2.00000
2 -23.8293 2.00000
3 -23.8049 2.00000
4 -23.2619 2.00000
5 -14.2750 2.00000
6 -13.1372 2.00000
7 -12.9785 2.00000
8 -11.0697 2.00000
9 -10.4219 2.00000
10 -9.6743 2.00000
11 -9.6073 2.00000
12 -9.2598 2.00000
13 -9.1977 2.00000
14 -8.8576 2.00000
15 -8.7749 2.00000
16 -8.5647 2.00000
17 -8.1280 2.00000
18 -7.6777 2.00000
19 -7.5879 2.00000
20 -7.2160 2.00000
21 -6.9725 2.00000
22 -6.8547 2.00000
23 -6.2341 2.00184
24 -6.1732 2.00665
25 -5.8951 2.00618
26 0.2729 0.00000
27 0.4044 0.00000
28 0.5084 0.00000
29 0.7367 0.00000
30 0.8862 0.00000
31 1.0566 0.00000
32 1.1641 0.00000
33 1.3486 0.00000
34 1.6282 0.00000
35 1.7801 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3771 2.00000
2 -23.8289 2.00000
3 -23.8045 2.00000
4 -23.2615 2.00000
5 -14.2739 2.00000
6 -13.1393 2.00000
7 -12.9789 2.00000
8 -11.0676 2.00000
9 -10.3777 2.00000
10 -9.7238 2.00000
11 -9.6469 2.00000
12 -9.2978 2.00000
13 -9.2001 2.00000
14 -8.7914 2.00000
15 -8.7094 2.00000
16 -8.5632 2.00000
17 -8.1697 2.00000
18 -7.6768 2.00000
19 -7.5795 2.00000
20 -7.2100 2.00000
21 -6.9691 2.00000
22 -6.8730 2.00000
23 -6.2406 2.00158
24 -6.1752 2.00641
25 -5.8882 1.99075
26 0.3030 0.00000
27 0.4108 0.00000
28 0.5964 0.00000
29 0.7386 0.00000
30 1.0417 0.00000
31 1.2062 0.00000
32 1.2746 0.00000
33 1.3804 0.00000
34 1.5017 0.00000
35 1.6333 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.765 -0.032 -0.021 0.001 0.040 0.026 -0.002
-16.765 20.572 0.040 0.026 -0.002 -0.051 -0.033 0.002
-0.032 0.040 -10.243 0.014 -0.041 12.653 -0.018 0.054
-0.021 0.026 0.014 -10.249 0.061 -0.018 12.660 -0.082
0.001 -0.002 -0.041 0.061 -10.352 0.054 -0.082 12.798
0.040 -0.051 12.653 -0.018 0.054 -15.548 0.025 -0.073
0.026 -0.033 -0.018 12.660 -0.082 0.025 -15.558 0.110
-0.002 0.002 0.054 -0.082 12.798 -0.073 0.110 -15.742
total augmentation occupancy for first ion, spin component: 1
3.016 0.577 0.109 0.072 -0.006 0.044 0.029 -0.002
0.577 0.139 0.103 0.066 -0.004 0.020 0.013 -0.001
0.109 0.103 2.254 -0.028 0.077 0.272 -0.019 0.055
0.072 0.066 -0.028 2.290 -0.121 -0.019 0.284 -0.084
-0.006 -0.004 0.077 -0.121 2.480 0.055 -0.084 0.422
0.044 0.020 0.272 -0.019 0.055 0.037 -0.006 0.016
0.029 0.013 -0.019 0.284 -0.084 -0.006 0.041 -0.024
-0.002 -0.001 0.055 -0.084 0.422 0.016 -0.024 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 244.11315 1199.27888 -333.07518 -56.15169 -100.18294 -719.78428
Hartree 916.74172 1658.77767 501.40676 -49.26830 -66.22793 -467.76359
E(xc) -204.63072 -204.10757 -204.93300 0.00950 -0.15538 -0.65447
Local -1737.75650 -3418.43020 -757.08454 107.75691 160.68972 1162.63678
n-local 15.29864 15.11190 14.43380 -0.13640 0.72661 1.24915
augment 7.49780 6.93593 7.99114 -0.06121 0.09576 0.71202
Kinetic 748.52258 732.35801 761.83744 -2.37370 4.84277 22.62507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6802837 -2.5423280 -1.8905152 -0.2248806 -0.2113867 -0.9793148
in kB -4.2942899 -4.0732603 -3.0289406 -0.3602986 -0.3386791 -1.5690360
external PRESSURE = -3.7988302 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.179E+03 0.659E+02 0.343E+02 -.192E+03 -.744E+02 -.393E+00 0.130E+02 0.838E+01 0.103E-03 -.326E-03 -.980E-04
-.168E+03 -.551E+02 0.133E+03 0.181E+03 0.591E+02 -.145E+03 -.124E+02 -.425E+01 0.127E+02 0.538E-03 0.238E-03 -.545E-03
0.839E+02 0.643E+02 -.207E+03 -.820E+02 -.708E+02 0.229E+03 -.193E+01 0.644E+01 -.222E+02 -.856E-04 -.765E-04 0.692E-03
0.116E+03 -.126E+03 0.523E+02 -.131E+03 0.128E+03 -.660E+02 0.149E+02 -.256E+01 0.137E+02 0.160E-03 0.251E-03 0.188E-03
0.112E+03 0.148E+03 -.113E+02 -.115E+03 -.150E+03 0.110E+02 0.240E+01 0.245E+01 0.147E+00 -.193E-04 0.272E-03 0.408E-03
-.162E+03 0.854E+02 0.398E+02 0.166E+03 -.874E+02 -.395E+02 -.354E+01 0.197E+01 -.267E+00 -.149E-03 0.116E-02 -.320E-03
0.104E+03 -.982E+02 -.135E+03 -.105E+03 0.100E+03 0.137E+03 0.106E+01 -.211E+01 -.143E+01 -.827E-04 -.543E-03 0.591E-03
-.668E+02 -.159E+03 0.649E+02 0.671E+02 0.162E+03 -.655E+02 -.317E+00 -.320E+01 0.710E-01 0.102E-02 -.814E-03 -.459E-03
0.890E+01 0.425E+02 -.278E+02 -.881E+01 -.452E+02 0.297E+02 -.564E-01 0.271E+01 -.177E+01 -.209E-04 -.810E-04 0.558E-04
0.445E+02 0.172E+02 0.278E+02 -.469E+02 -.172E+02 -.298E+02 0.240E+01 0.932E-01 0.202E+01 -.484E-04 -.135E-04 -.408E-06
-.282E+02 0.268E+02 0.396E+02 0.293E+02 -.282E+02 -.421E+02 -.107E+01 0.156E+01 0.257E+01 0.229E-04 0.998E-05 -.774E-04
-.441E+02 0.116E+02 -.291E+02 0.461E+02 -.117E+02 0.315E+02 -.206E+01 0.164E+00 -.237E+01 0.393E-04 0.613E-04 0.332E-04
0.508E+02 -.172E+02 -.116E+02 -.540E+02 0.179E+02 0.116E+02 0.316E+01 -.652E+00 0.951E-01 -.625E-04 -.127E-04 0.864E-04
-.957E+01 -.274E+02 -.475E+02 0.111E+02 0.288E+02 0.500E+02 -.150E+01 -.145E+01 -.241E+01 0.160E-04 0.353E-04 0.105E-03
0.324E-01 -.263E+02 0.182E+02 0.215E+01 0.302E+02 -.213E+02 -.212E+01 -.361E+01 0.299E+01 0.280E-04 0.316E-04 0.388E-04
0.541E+01 -.299E+02 0.457E+02 -.613E+01 0.312E+02 -.484E+02 0.101E+01 -.146E+01 0.263E+01 0.640E-04 0.369E-04 -.908E-04
-.339E+02 -.377E+02 -.190E+02 0.358E+02 0.396E+02 0.209E+02 -.182E+01 -.192E+01 -.179E+01 0.257E-04 0.179E-04 -.232E-05
0.217E+02 -.904E+01 -.885E+01 -.240E+02 0.541E+01 0.119E+02 0.220E+01 0.361E+01 -.298E+01 0.416E-04 0.894E-04 0.265E-04
-----------------------------------------------------------------------------------------------
0.718E-01 -.108E+02 -.101E+02 -.142E-13 -.711E-13 -.266E-13 -.595E-01 0.108E+02 0.101E+02 0.159E-02 0.336E-03 0.633E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70078 2.32364 4.92645 0.145768 0.079234 -0.108753
5.86663 4.67850 4.14645 -0.017334 -0.236222 -0.084412
3.16985 3.51902 6.79128 -0.059699 -0.058028 0.053260
3.60414 5.65142 5.21944 -0.100539 -0.048614 0.096457
3.30435 2.22361 5.78129 0.019593 -0.009728 -0.083009
6.09640 3.08154 4.48987 -0.071734 -0.056602 0.081788
2.95609 5.14347 6.63285 -0.065050 -0.102074 0.206158
5.00832 6.03951 4.47119 -0.022449 0.104044 -0.455912
3.33187 0.98877 6.59840 0.030763 -0.016085 0.097697
2.16030 2.18996 4.82241 0.052322 0.055795 0.018150
6.59994 2.36737 3.28510 -0.012183 0.147756 -0.006449
7.07025 3.00284 5.61701 -0.027975 -0.016827 -0.016108
1.50691 5.44677 6.59237 -0.090859 0.040879 0.020579
3.65358 5.81821 7.75785 -0.019339 -0.019515 0.090618
3.48488 8.56272 4.60752 0.061103 0.278817 -0.113361
4.56343 6.71994 3.22012 0.289816 -0.155683 -0.016821
5.84928 6.92612 5.31221 0.031719 0.038134 0.102997
3.17386 8.04178 5.03878 -0.143923 -0.025281 0.117121
-----------------------------------------------------------------------------------
total drift: 0.013936 0.005388 0.010018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2419564704 eV
energy without entropy= -91.2563346481 energy(sigma->0) = -91.24674920
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.978 0.004 4.216
2 1.235 2.973 0.005 4.213
3 1.239 2.966 0.006 4.211
4 1.238 2.980 0.005 4.223
5 0.672 0.957 0.305 1.935
6 0.670 0.947 0.302 1.919
7 0.676 0.967 0.309 1.952
8 0.675 0.959 0.310 1.944
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.152
17 0.153 0.001 0.000 0.153
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
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): 152.986
User time (sec): 152.210
System time (sec): 0.776
Elapsed time (sec): 153.115
Maximum memory used (kb): 887128.
Average memory used (kb): N/A
Minor page faults: 135786
Major page faults: 0
Voluntary context switches: 2652