iterations/neb0_image05_iter173_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 04:33:27
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 0.475 0.237 0.488- 6 1.64 5 1.64
2 0.542 0.495 0.486- 6 1.64 8 1.64
3 0.295 0.361 0.648- 5 1.63 7 1.63
4 0.218 0.588 0.517- 18 0.98 7 1.66
5 0.330 0.226 0.565- 10 1.48 9 1.48 3 1.63 1 1.64
6 0.597 0.343 0.463- 12 1.47 11 1.47 1 1.64 2 1.64
7 0.255 0.519 0.663- 13 1.48 14 1.50 3 1.63 4 1.66
8 0.555 0.652 0.438- 17 1.49 15 1.49 16 1.51 2 1.64
9 0.338 0.115 0.663- 5 1.48
10 0.225 0.203 0.462- 5 1.48
11 0.646 0.328 0.325- 6 1.47
12 0.702 0.314 0.562- 6 1.47
13 0.135 0.527 0.750- 7 1.48
14 0.369 0.593 0.727- 7 1.50
15 0.457 0.728 0.521- 8 1.49
16 0.517 0.666 0.293- 8 1.51
17 0.692 0.706 0.461- 8 1.49
18 0.264 0.673 0.500- 4 0.98
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)
0.474694500 0.237301370 0.488005760
0.541936460 0.495344870 0.486184060
0.294838230 0.361335190 0.648450080
0.217860750 0.588248440 0.516898730
0.329583280 0.225513220 0.564515450
0.597170210 0.342925650 0.462988490
0.254776260 0.519084270 0.663284810
0.555133960 0.651576350 0.437870230
0.338271980 0.114965860 0.662992370
0.225435050 0.202533520 0.461789350
0.645757350 0.328285780 0.324644570
0.701856500 0.313790820 0.562474670
0.134702570 0.526552180 0.749603860
0.368583210 0.592603820 0.727328200
0.456749380 0.727594570 0.520842040
0.517218340 0.666296310 0.292688450
0.691590110 0.705774620 0.460603670
0.263927860 0.672791070 0.499893340
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)
0.47469450 0.23730137 0.48800576
0.54193646 0.49534487 0.48618406
0.29483823 0.36133519 0.64845008
0.21786075 0.58824844 0.51689873
0.32958328 0.22551322 0.56451545
0.59717021 0.34292565 0.46298849
0.25477626 0.51908427 0.66328481
0.55513396 0.65157635 0.43787023
0.33827198 0.11496586 0.66299237
0.22543505 0.20253352 0.46178935
0.64575735 0.32828578 0.32464457
0.70185650 0.31379082 0.56247467
0.13470257 0.52655218 0.74960386
0.36858321 0.59260382 0.72732820
0.45674938 0.72759457 0.52084204
0.51721834 0.66629631 0.29268845
0.69159011 0.70577462 0.46060367
0.26392786 0.67279107 0.49989334
position of ions in cartesian coordinates (Angst):
4.74694500 2.37301370 4.88005760
5.41936460 4.95344870 4.86184060
2.94838230 3.61335190 6.48450080
2.17860750 5.88248440 5.16898730
3.29583280 2.25513220 5.64515450
5.97170210 3.42925650 4.62988490
2.54776260 5.19084270 6.63284810
5.55133960 6.51576350 4.37870230
3.38271980 1.14965860 6.62992370
2.25435050 2.02533520 4.61789350
6.45757350 3.28285780 3.24644570
7.01856500 3.13790820 5.62474670
1.34702570 5.26552180 7.49603860
3.68583210 5.92603820 7.27328200
4.56749380 7.27594570 5.20842040
5.17218340 6.66296310 2.92688450
6.91590110 7.05774620 4.60603670
2.63927860 6.72791070 4.99893340
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3707714E+03 (-0.1430521E+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 = 1005.69622355
-Hartree energ DENC = -2798.26620803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14185393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01889585
eigenvalues EBANDS = -269.50640933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.77138227 eV
energy without entropy = 370.79027812 energy(sigma->0) = 370.77768088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3666108E+03 (-0.3528636E+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 = 1005.69622355
-Hartree energ DENC = -2798.26620803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14185393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00412646
eigenvalues EBANDS = -636.14022768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.16058622 eV
energy without entropy = 4.15645976 energy(sigma->0) = 4.15921074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9960177E+02 (-0.9927799E+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 = 1005.69622355
-Hartree energ DENC = -2798.26620803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14185393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02405696
eigenvalues EBANDS = -735.76193016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44118575 eV
energy without entropy = -95.46524272 energy(sigma->0) = -95.44920474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4572121E+01 (-0.4561091E+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 = 1005.69622355
-Hartree energ DENC = -2798.26620803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14185393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02858492
eigenvalues EBANDS = -740.33857874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01330638 eV
energy without entropy = -100.04189130 energy(sigma->0) = -100.02283469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9095312E-01 (-0.9090756E-01)
number of electron 49.9999913 magnetization
augmentation part 2.6647568 magnetization
Broyden mixing:
rms(total) = 0.22291E+01 rms(broyden)= 0.22281E+01
rms(prec ) = 0.27345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2798.26620803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14185393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02850738
eigenvalues EBANDS = -740.42945432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10425950 eV
energy without entropy = -100.13276688 energy(sigma->0) = -100.11376196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8524247E+01 (-0.3024599E+01)
number of electron 49.9999924 magnetization
augmentation part 2.1094810 magnetization
Broyden mixing:
rms(total) = 0.11774E+01 rms(broyden)= 0.11770E+01
rms(prec ) = 0.13106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
1.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2900.43941592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.83981133
PAW double counting = 3120.04718723 -3058.45391299
entropy T*S EENTRO = 0.02409336
eigenvalues EBANDS = -634.92915005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58001231 eV
energy without entropy = -91.60410566 energy(sigma->0) = -91.58804342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8189361E+00 (-0.1831967E+00)
number of electron 49.9999925 magnetization
augmentation part 2.0207192 magnetization
Broyden mixing:
rms(total) = 0.48185E+00 rms(broyden)= 0.48178E+00
rms(prec ) = 0.58839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
1.1325 1.3915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2927.13308117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94545090
PAW double counting = 4784.23105542 -4722.76009368
entropy T*S EENTRO = 0.02530601
eigenvalues EBANDS = -609.40108846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76107624 eV
energy without entropy = -90.78638225 energy(sigma->0) = -90.76951158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3770806E+00 (-0.5281822E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0435816 magnetization
Broyden mixing:
rms(total) = 0.17152E+00 rms(broyden)= 0.17151E+00
rms(prec ) = 0.23339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2115 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2942.29287540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.15889786
PAW double counting = 5498.55750925 -5437.09277657
entropy T*S EENTRO = 0.02524417
eigenvalues EBANDS = -595.07136965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38399560 eV
energy without entropy = -90.40923977 energy(sigma->0) = -90.39241032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8907516E-01 (-0.1446117E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0476469 magnetization
Broyden mixing:
rms(total) = 0.44698E-01 rms(broyden)= 0.44674E-01
rms(prec ) = 0.89016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
2.3038 1.1399 1.1399 1.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2958.54522327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18368703
PAW double counting = 5824.86550259 -5763.46058626
entropy T*S EENTRO = 0.02518934
eigenvalues EBANDS = -579.69486462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29492044 eV
energy without entropy = -90.32010978 energy(sigma->0) = -90.30331688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7471387E-02 (-0.4012100E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0371208 magnetization
Broyden mixing:
rms(total) = 0.31971E-01 rms(broyden)= 0.31952E-01
rms(prec ) = 0.58410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
2.1029 2.1029 1.0921 1.0921 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2966.44697879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50003148
PAW double counting = 5850.58463617 -5789.19185482
entropy T*S EENTRO = 0.02529182
eigenvalues EBANDS = -572.08994965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28744905 eV
energy without entropy = -90.31274087 energy(sigma->0) = -90.29587966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2124030E-02 (-0.5523350E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0372426 magnetization
Broyden mixing:
rms(total) = 0.17536E-01 rms(broyden)= 0.17530E-01
rms(prec ) = 0.39674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.5332 2.1979 0.9728 0.9728 1.0921 1.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2968.20596038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50439246
PAW double counting = 5814.70842545 -5753.29043957
entropy T*S EENTRO = 0.02526578
eigenvalues EBANDS = -570.36263156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28957308 eV
energy without entropy = -90.31483886 energy(sigma->0) = -90.29799501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2345869E-02 (-0.5974798E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0418551 magnetization
Broyden mixing:
rms(total) = 0.10450E-01 rms(broyden)= 0.10441E-01
rms(prec ) = 0.24876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.6586 2.6586 1.1506 1.0520 1.0520 0.9985 0.9985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2970.76434822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55915474
PAW double counting = 5799.59686034 -5738.16024293
entropy T*S EENTRO = 0.02517395
eigenvalues EBANDS = -567.87989157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29191895 eV
energy without entropy = -90.31709290 energy(sigma->0) = -90.30031027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3252965E-02 (-0.1021494E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0418430 magnetization
Broyden mixing:
rms(total) = 0.78818E-02 rms(broyden)= 0.78812E-02
rms(prec ) = 0.15874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
3.6294 2.4327 2.0812 0.9834 1.0027 1.0027 1.0357 1.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2972.63625477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57974365
PAW double counting = 5781.80785167 -5720.36471167
entropy T*S EENTRO = 0.02516963
eigenvalues EBANDS = -566.03834517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29517191 eV
energy without entropy = -90.32034154 energy(sigma->0) = -90.30356179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3615588E-02 (-0.1406746E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0398830 magnetization
Broyden mixing:
rms(total) = 0.39162E-02 rms(broyden)= 0.39132E-02
rms(prec ) = 0.79739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8067
4.9725 2.7223 2.2354 1.2904 0.9700 1.0322 1.0322 1.0025 1.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2974.32874816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61671739
PAW double counting = 5794.01046287 -5732.56993434
entropy T*S EENTRO = 0.02517347
eigenvalues EBANDS = -564.38383348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29878750 eV
energy without entropy = -90.32396097 energy(sigma->0) = -90.30717866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3043134E-02 (-0.3276773E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0399717 magnetization
Broyden mixing:
rms(total) = 0.28829E-02 rms(broyden)= 0.28824E-02
rms(prec ) = 0.47668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
5.3864 2.6898 2.4110 1.4947 1.0451 1.0451 1.0755 0.9995 1.0038 1.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2974.57736264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60563580
PAW double counting = 5790.73700150 -5729.29610199
entropy T*S EENTRO = 0.02515538
eigenvalues EBANDS = -564.12753343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30183064 eV
energy without entropy = -90.32698601 energy(sigma->0) = -90.31021576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1727378E-02 (-0.3054070E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0408849 magnetization
Broyden mixing:
rms(total) = 0.18387E-02 rms(broyden)= 0.18370E-02
rms(prec ) = 0.28688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9338
6.5813 3.0429 2.4749 1.9457 1.0413 1.0413 1.1233 1.1233 0.9253 0.9861
0.9861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2974.66938691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60223531
PAW double counting = 5789.84113454 -5728.39876718
entropy T*S EENTRO = 0.02514018
eigenvalues EBANDS = -564.03528870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30355801 eV
energy without entropy = -90.32869820 energy(sigma->0) = -90.31193807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.6305371E-03 (-0.5067562E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0408321 magnetization
Broyden mixing:
rms(total) = 0.14612E-02 rms(broyden)= 0.14611E-02
rms(prec ) = 0.19815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9880
6.9093 3.3217 2.4976 2.4976 1.0897 1.0897 1.1780 1.1780 1.0181 1.0181
1.1501 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2974.66583054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59971148
PAW double counting = 5790.63007929 -5729.18782209
entropy T*S EENTRO = 0.02514677
eigenvalues EBANDS = -564.03684821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30418855 eV
energy without entropy = -90.32933532 energy(sigma->0) = -90.31257081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3516176E-03 (-0.7457098E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0406407 magnetization
Broyden mixing:
rms(total) = 0.71160E-03 rms(broyden)= 0.71045E-03
rms(prec ) = 0.95903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0106
7.3037 4.0612 2.6038 2.3488 1.6688 1.1065 1.1065 1.0261 1.0261 0.9274
0.9274 1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2974.63040282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59751648
PAW double counting = 5790.96485168 -5729.52204519
entropy T*S EENTRO = 0.02515664
eigenvalues EBANDS = -564.07099170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30454017 eV
energy without entropy = -90.32969681 energy(sigma->0) = -90.31292571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5354008E-04 (-0.5840545E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0405401 magnetization
Broyden mixing:
rms(total) = 0.37488E-03 rms(broyden)= 0.37474E-03
rms(prec ) = 0.53148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9975
7.3954 4.2184 2.6872 2.3729 1.9204 1.1989 1.1989 1.0443 1.0443 1.0275
1.0275 0.9828 0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2974.65282986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59924795
PAW double counting = 5791.73912341 -5730.29678358
entropy T*S EENTRO = 0.02515386
eigenvalues EBANDS = -564.04988024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30459371 eV
energy without entropy = -90.32974757 energy(sigma->0) = -90.31297833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.5821100E-04 (-0.1226016E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0404361 magnetization
Broyden mixing:
rms(total) = 0.35318E-03 rms(broyden)= 0.35277E-03
rms(prec ) = 0.46462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9705
7.6126 4.4080 2.6151 2.3959 1.8831 1.4578 1.1025 1.1025 1.0269 1.0269
0.8847 0.9982 0.9982 1.0223 1.0223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2974.65414504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59979812
PAW double counting = 5791.56968107 -5730.12755560
entropy T*S EENTRO = 0.02515046
eigenvalues EBANDS = -564.04895568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30465192 eV
energy without entropy = -90.32980238 energy(sigma->0) = -90.31303541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1375947E-04 (-0.2732659E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0404821 magnetization
Broyden mixing:
rms(total) = 0.26201E-03 rms(broyden)= 0.26196E-03
rms(prec ) = 0.34055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
7.7388 4.5517 2.5672 2.5672 1.8489 1.8489 1.1764 1.1764 1.0434 1.0434
0.9751 0.9751 1.0085 1.0085 0.9248 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2974.64272162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59910275
PAW double counting = 5791.27643095 -5729.83413953
entropy T*S EENTRO = 0.02515045
eigenvalues EBANDS = -564.05986342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30466568 eV
energy without entropy = -90.32981613 energy(sigma->0) = -90.31304916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.6234311E-05 (-0.2066074E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0404821 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.69622355
-Hartree energ DENC = -2974.63946122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59889537
PAW double counting = 5791.20351317 -5729.76117415
entropy T*S EENTRO = 0.02515185
eigenvalues EBANDS = -564.06297169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30467191 eV
energy without entropy = -90.32982376 energy(sigma->0) = -90.31305586
--------------------------------------------------------------------------------------------------------
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 -79.6425 2 -79.8178 3 -79.6619 4 -79.5292 5 -93.0892
6 -93.0834 7 -92.8899 8 -92.9398 9 -39.6740 10 -39.7069
11 -39.7422 12 -39.6578 13 -39.4036 14 -39.4586 15 -39.9968
16 -39.7618 17 -39.9420 18 -43.7797
E-fermi : -5.7228 XC(G=0): -2.6205 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2520 2.00000
2 -23.9966 2.00000
3 -23.7158 2.00000
4 -23.3681 2.00000
5 -14.0684 2.00000
6 -13.4615 2.00000
7 -12.4973 2.00000
8 -11.4696 2.00000
9 -10.6167 2.00000
10 -9.7993 2.00000
11 -9.7359 2.00000
12 -9.3121 2.00000
13 -8.9056 2.00000
14 -8.8208 2.00000
15 -8.5124 2.00000
16 -7.9913 2.00000
17 -7.9314 2.00000
18 -7.7432 2.00000
19 -7.1713 2.00000
20 -6.9881 2.00000
21 -6.7741 2.00000
22 -6.6460 2.00000
23 -6.3739 2.00004
24 -5.9986 2.06502
25 -5.8669 1.93378
26 -0.0713 0.00000
27 0.0556 0.00000
28 0.4344 0.00000
29 0.6386 0.00000
30 0.8645 0.00000
31 1.3090 0.00000
32 1.4070 0.00000
33 1.5045 0.00000
34 1.5712 0.00000
35 1.7402 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2525 2.00000
2 -23.9971 2.00000
3 -23.7163 2.00000
4 -23.3685 2.00000
5 -14.0686 2.00000
6 -13.4618 2.00000
7 -12.4979 2.00000
8 -11.4697 2.00000
9 -10.6170 2.00000
10 -9.7995 2.00000
11 -9.7353 2.00000
12 -9.3137 2.00000
13 -8.9059 2.00000
14 -8.8229 2.00000
15 -8.5124 2.00000
16 -7.9904 2.00000
17 -7.9326 2.00000
18 -7.7426 2.00000
19 -7.1726 2.00000
20 -6.9893 2.00000
21 -6.7732 2.00000
22 -6.6510 2.00000
23 -6.3742 2.00004
24 -5.9977 2.06533
25 -5.8711 1.94703
26 -0.0024 0.00000
27 0.2697 0.00000
28 0.4190 0.00000
29 0.6081 0.00000
30 0.8820 0.00000
31 0.9722 0.00000
32 1.2923 0.00000
33 1.4558 0.00000
34 1.5223 0.00000
35 1.6692 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2525 2.00000
2 -23.9971 2.00000
3 -23.7162 2.00000
4 -23.3686 2.00000
5 -14.0679 2.00000
6 -13.4621 2.00000
7 -12.4995 2.00000
8 -11.4705 2.00000
9 -10.6120 2.00000
10 -9.7973 2.00000
11 -9.7444 2.00000
12 -9.3120 2.00000
13 -8.9043 2.00000
14 -8.8198 2.00000
15 -8.5144 2.00000
16 -7.9900 2.00000
17 -7.9367 2.00000
18 -7.7448 2.00000
19 -7.1713 2.00000
20 -6.9850 2.00000
21 -6.7781 2.00000
22 -6.6408 2.00000
23 -6.3791 2.00004
24 -5.9991 2.06487
25 -5.8638 1.92316
26 -0.0191 0.00000
27 0.1073 0.00000
28 0.5588 0.00000
29 0.5899 0.00000
30 0.7369 0.00000
31 1.0481 0.00000
32 1.3710 0.00000
33 1.3902 0.00000
34 1.5809 0.00000
35 1.7880 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2524 2.00000
2 -23.9972 2.00000
3 -23.7163 2.00000
4 -23.3685 2.00000
5 -14.0686 2.00000
6 -13.4618 2.00000
7 -12.4977 2.00000
8 -11.4702 2.00000
9 -10.6170 2.00000
10 -9.8000 2.00000
11 -9.7362 2.00000
12 -9.3126 2.00000
13 -8.9060 2.00000
14 -8.8212 2.00000
15 -8.5133 2.00000
16 -7.9917 2.00000
17 -7.9318 2.00000
18 -7.7439 2.00000
19 -7.1711 2.00000
20 -6.9891 2.00000
21 -6.7750 2.00000
22 -6.6465 2.00000
23 -6.3751 2.00004
24 -5.9990 2.06488
25 -5.8678 1.93659
26 -0.0652 0.00000
27 0.1102 0.00000
28 0.5769 0.00000
29 0.6475 0.00000
30 0.7355 0.00000
31 1.1618 0.00000
32 1.2690 0.00000
33 1.4817 0.00000
34 1.6564 0.00000
35 1.7176 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2524 2.00000
2 -23.9971 2.00000
3 -23.7164 2.00000
4 -23.3684 2.00000
5 -14.0678 2.00000
6 -13.4621 2.00000
7 -12.4997 2.00000
8 -11.4700 2.00000
9 -10.6119 2.00000
10 -9.7970 2.00000
11 -9.7435 2.00000
12 -9.3132 2.00000
13 -8.9041 2.00000
14 -8.8214 2.00000
15 -8.5138 2.00000
16 -7.9887 2.00000
17 -7.9371 2.00000
18 -7.7434 2.00000
19 -7.1720 2.00000
20 -6.9855 2.00000
21 -6.7764 2.00000
22 -6.6451 2.00000
23 -6.3789 2.00004
24 -5.9974 2.06543
25 -5.8668 1.93332
26 0.0673 0.00000
27 0.2918 0.00000
28 0.4554 0.00000
29 0.6820 0.00000
30 0.7673 0.00000
31 0.9359 0.00000
32 1.2734 0.00000
33 1.3184 0.00000
34 1.4581 0.00000
35 1.5750 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2525 2.00000
2 -23.9971 2.00000
3 -23.7162 2.00000
4 -23.3685 2.00000
5 -14.0678 2.00000
6 -13.4620 2.00000
7 -12.4995 2.00000
8 -11.4703 2.00000
9 -10.6120 2.00000
10 -9.7976 2.00000
11 -9.7443 2.00000
12 -9.3120 2.00000
13 -8.9044 2.00000
14 -8.8197 2.00000
15 -8.5148 2.00000
16 -7.9898 2.00000
17 -7.9366 2.00000
18 -7.7447 2.00000
19 -7.1704 2.00000
20 -6.9853 2.00000
21 -6.7782 2.00000
22 -6.6408 2.00000
23 -6.3795 2.00004
24 -5.9988 2.06497
25 -5.8638 1.92303
26 -0.0121 0.00000
27 0.1266 0.00000
28 0.5694 0.00000
29 0.6984 0.00000
30 0.8471 0.00000
31 1.0383 0.00000
32 1.2010 0.00000
33 1.3242 0.00000
34 1.4748 0.00000
35 1.5844 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2525 2.00000
2 -23.9970 2.00000
3 -23.7163 2.00000
4 -23.3685 2.00000
5 -14.0686 2.00000
6 -13.4619 2.00000
7 -12.4979 2.00000
8 -11.4697 2.00000
9 -10.6167 2.00000
10 -9.7997 2.00000
11 -9.7353 2.00000
12 -9.3139 2.00000
13 -8.9058 2.00000
14 -8.8228 2.00000
15 -8.5126 2.00000
16 -7.9903 2.00000
17 -7.9326 2.00000
18 -7.7424 2.00000
19 -7.1716 2.00000
20 -6.9897 2.00000
21 -6.7733 2.00000
22 -6.6509 2.00000
23 -6.3746 2.00004
24 -5.9969 2.06559
25 -5.8713 1.94761
26 0.0007 0.00000
27 0.2885 0.00000
28 0.5076 0.00000
29 0.7196 0.00000
30 0.8722 0.00000
31 0.9517 0.00000
32 1.1465 0.00000
33 1.3579 0.00000
34 1.4916 0.00000
35 1.6320 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2521 2.00000
2 -23.9968 2.00000
3 -23.7159 2.00000
4 -23.3681 2.00000
5 -14.0677 2.00000
6 -13.4619 2.00000
7 -12.4995 2.00000
8 -11.4696 2.00000
9 -10.6115 2.00000
10 -9.7970 2.00000
11 -9.7432 2.00000
12 -9.3130 2.00000
13 -8.9037 2.00000
14 -8.8211 2.00000
15 -8.5136 2.00000
16 -7.9881 2.00000
17 -7.9367 2.00000
18 -7.7429 2.00000
19 -7.1704 2.00000
20 -6.9852 2.00000
21 -6.7759 2.00000
22 -6.6445 2.00000
23 -6.3790 2.00004
24 -5.9961 2.06586
25 -5.8668 1.93322
26 0.0797 0.00000
27 0.2771 0.00000
28 0.4818 0.00000
29 0.7141 0.00000
30 0.9666 0.00000
31 1.0459 0.00000
32 1.1460 0.00000
33 1.2231 0.00000
34 1.3536 0.00000
35 1.6047 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
13.671 -16.751 -0.045 -0.023 0.009 0.056 0.029 -0.012
-16.751 20.553 0.057 0.030 -0.012 -0.071 -0.038 0.015
-0.045 0.057 -10.253 0.011 -0.050 12.665 -0.015 0.067
-0.023 0.030 0.011 -10.229 0.050 -0.015 12.633 -0.067
0.009 -0.012 -0.050 0.050 -10.335 0.067 -0.067 12.774
0.056 -0.071 12.665 -0.015 0.067 -15.564 0.020 -0.090
0.029 -0.038 -0.015 12.633 -0.067 0.020 -15.521 0.090
-0.012 0.015 0.067 -0.067 12.774 -0.090 0.090 -15.710
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.158 0.082 -0.032 0.064 0.034 -0.013
0.575 0.141 0.145 0.076 -0.031 0.029 0.016 -0.006
0.158 0.145 2.296 -0.025 0.103 0.300 -0.016 0.069
0.082 0.076 -0.025 2.276 -0.092 -0.016 0.273 -0.067
-0.032 -0.031 0.103 -0.092 2.463 0.069 -0.067 0.412
0.064 0.029 0.300 -0.016 0.069 0.044 -0.005 0.020
0.034 0.016 -0.016 0.273 -0.067 -0.005 0.038 -0.019
-0.013 -0.006 0.069 -0.067 0.412 0.020 -0.019 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 448.86042 1149.38095 -592.54720 -37.89384 -112.55538 -463.06912
Hartree 1166.44763 1522.86411 285.33884 -45.77582 -71.18020 -328.48603
E(xc) -204.45105 -203.51685 -204.74269 0.12656 -0.08483 -0.29062
Local -2204.13178 -3212.35007 -290.32236 90.83009 178.30742 781.30631
n-local 16.87693 16.72918 17.10975 0.31098 -1.26267 0.02658
augment 7.75406 5.75785 8.08425 -0.54140 0.44681 0.36168
Kinetic 759.25491 711.90730 766.92429 -6.96587 6.37749 9.64601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8558315 -1.6944743 -2.6220803 0.0907017 0.0486412 -0.5051842
in kB -2.9733712 -2.7148484 -4.2010376 0.1453202 0.0779319 -0.8093946
external PRESSURE = -3.2964191 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
-----------------------------------------------------------------------------------------------
-.580E+02 0.192E+03 0.802E+02 0.617E+02 -.210E+03 -.897E+02 -.389E+01 0.182E+02 0.954E+01 0.149E-03 -.104E-03 0.125E-03
-.810E+02 -.707E+02 0.154E+01 0.674E+02 0.694E+02 0.128E+02 0.137E+02 0.135E+01 -.143E+02 0.641E-03 -.335E-04 -.495E-03
0.817E+02 0.686E+02 -.159E+03 -.808E+02 -.730E+02 0.173E+03 -.105E+01 0.437E+01 -.142E+02 -.343E-04 -.578E-03 0.612E-03
0.162E+03 -.914E+02 0.110E+03 -.188E+03 0.714E+02 -.131E+03 0.257E+02 0.201E+02 0.208E+02 0.256E-03 0.192E-03 0.520E-03
0.943E+02 0.158E+03 -.593E+01 -.964E+02 -.160E+03 0.590E+01 0.223E+01 0.249E+01 0.776E-01 -.354E-03 0.633E-04 0.586E-03
-.168E+03 0.585E+02 0.569E+02 0.172E+03 -.594E+02 -.576E+02 -.350E+01 0.717E+00 0.750E+00 0.485E-03 -.333E-03 -.124E-03
0.585E+02 -.795E+02 -.146E+03 -.591E+02 0.826E+02 0.149E+03 0.645E+00 -.285E+01 -.283E+01 0.113E-03 -.433E-03 0.573E-03
-.572E+02 -.148E+03 0.614E+02 0.574E+02 0.151E+03 -.623E+02 -.473E+00 -.257E+01 0.651E+00 0.542E-04 0.660E-03 -.204E-03
0.542E+01 0.418E+02 -.317E+02 -.524E+01 -.443E+02 0.338E+02 -.197E+00 0.237E+01 -.215E+01 -.979E-05 -.386E-04 0.680E-04
0.390E+02 0.233E+02 0.312E+02 -.414E+02 -.239E+02 -.335E+02 0.226E+01 0.476E+00 0.224E+01 0.263E-04 -.138E-04 0.451E-04
-.279E+02 0.117E+02 0.469E+02 0.291E+02 -.121E+02 -.502E+02 -.107E+01 0.338E+00 0.306E+01 0.199E-04 -.319E-04 -.793E-05
-.446E+02 0.151E+02 -.252E+02 0.471E+02 -.157E+02 0.276E+02 -.230E+01 0.661E+00 -.221E+01 0.957E-05 0.134E-05 -.318E-05
0.388E+02 -.930E+01 -.377E+02 -.415E+02 0.940E+01 0.396E+02 0.260E+01 -.185E+00 -.187E+01 0.106E-04 -.129E-04 0.743E-04
-.204E+02 -.293E+02 -.411E+02 0.227E+02 0.308E+02 0.424E+02 -.234E+01 -.150E+01 -.134E+01 -.290E-04 0.483E-04 0.770E-04
0.495E+01 -.394E+02 -.126E+02 -.677E+01 0.411E+02 0.143E+02 0.191E+01 -.155E+01 -.174E+01 0.190E-05 0.113E-03 0.276E-05
0.103E+01 -.178E+02 0.446E+02 -.169E+01 0.181E+02 -.473E+02 0.774E+00 -.297E+00 0.291E+01 0.195E-04 0.647E-04 -.202E-06
-.372E+02 -.255E+02 0.221E-01 0.402E+02 0.266E+02 0.485E+00 -.290E+01 -.117E+01 -.483E+00 -.891E-04 0.251E-05 -.395E-04
-.195E+02 -.918E+02 0.255E+02 0.231E+02 0.986E+02 -.272E+02 -.367E+01 -.700E+01 0.160E+01 0.205E-03 0.296E-03 0.198E-04
-----------------------------------------------------------------------------------------------
-.284E+02 -.339E+02 -.540E+00 -.320E-13 0.114E-12 0.121E-12 0.284E+02 0.339E+02 0.542E+00 0.148E-02 -.136E-03 0.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74694 2.37301 4.88006 -0.165605 -0.060799 -0.035004
5.41936 4.95345 4.86184 0.122546 0.089141 0.020689
2.94838 3.61335 6.48450 -0.113284 -0.052295 -0.040969
2.17861 5.88248 5.16899 0.107999 0.151816 0.053421
3.29583 2.25513 5.64515 0.134039 0.074890 0.048739
5.97170 3.42926 4.62988 -0.068801 -0.184427 0.106806
2.54776 5.19084 6.63285 0.054223 0.297895 0.200584
5.55134 6.51576 4.37870 -0.305099 0.199577 -0.298688
3.38272 1.14966 6.62992 -0.014981 -0.101174 0.004424
2.25435 2.02534 4.61789 -0.109600 -0.066759 -0.082538
6.45757 3.28286 3.24645 0.085962 -0.051531 -0.254045
7.01856 3.13791 5.62475 0.253573 0.001655 0.138929
1.34703 5.26552 7.49604 -0.119647 -0.083494 0.051749
3.68583 5.92604 7.27328 -0.064504 -0.070834 -0.073319
4.56749 7.27595 5.20842 0.084044 0.145893 -0.041783
5.17218 6.66296 2.92688 0.113146 -0.032492 0.224372
6.91590 7.05775 4.60604 0.089419 0.004530 0.024021
2.63928 6.72791 4.99893 -0.083431 -0.261592 -0.047388
-----------------------------------------------------------------------------------
total drift: -0.003654 0.000504 0.003773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3046719136 eV
energy without entropy= -90.3298237642 energy(sigma->0) = -90.31305586
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.976 0.005 4.218
2 1.235 2.978 0.005 4.219
3 1.233 2.986 0.004 4.223
4 1.246 2.938 0.011 4.195
5 0.673 0.961 0.311 1.945
6 0.675 0.972 0.315 1.962
7 0.673 0.963 0.302 1.938
8 0.687 0.979 0.207 1.873
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.152 0.001 0.000 0.153
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 9.18 15.76 1.16 26.11
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.825
User time (sec): 158.033
System time (sec): 0.792
Elapsed time (sec): 158.997
Maximum memory used (kb): 891176.
Average memory used (kb): N/A
Minor page faults: 158020
Major page faults: 0
Voluntary context switches: 2983