iterations/neb0_image07_iter268_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 09:00:41
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 0.479 0.211 0.502- 6 1.64 5 1.65
2 0.581 0.453 0.430- 8 1.63 6 1.64
3 0.314 0.354 0.664- 5 1.64 7 1.65
4 0.350 0.570 0.503- 8 1.65 7 1.65
5 0.337 0.211 0.586- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.613 0.294 0.455- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.290 0.516 0.647- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.497 0.593 0.430- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.342 0.105 0.690- 5 1.49
10 0.228 0.188 0.486- 5 1.49
11 0.662 0.236 0.327- 6 1.49
12 0.716 0.282 0.562- 6 1.49
13 0.144 0.542 0.647- 7 1.48
14 0.363 0.583 0.759- 7 1.49
15 0.338 0.926 0.497- 18 0.75
16 0.470 0.636 0.292- 8 1.48
17 0.576 0.694 0.505- 8 1.49
18 0.309 0.879 0.548- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.479459400 0.211245270 0.501753450
0.581372040 0.452868440 0.430274200
0.314448060 0.353504780 0.663871740
0.349914660 0.569738890 0.502806370
0.337426490 0.211204830 0.585509820
0.613186640 0.293830250 0.455053260
0.290098150 0.515507110 0.647220000
0.496723280 0.592649800 0.430413050
0.341514600 0.105377050 0.689954990
0.228314310 0.188345710 0.486091260
0.661896840 0.235936110 0.327143320
0.715577930 0.281644410 0.562078890
0.144057630 0.542011220 0.647445650
0.362652160 0.583451170 0.758739340
0.338139710 0.925937650 0.497405590
0.470277280 0.636489400 0.291657140
0.575970260 0.693901300 0.505400780
0.309056350 0.878874470 0.548238850
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)
0.47945940 0.21124527 0.50175345
0.58137204 0.45286844 0.43027420
0.31444806 0.35350478 0.66387174
0.34991466 0.56973889 0.50280637
0.33742649 0.21120483 0.58550982
0.61318664 0.29383025 0.45505326
0.29009815 0.51550711 0.64722000
0.49672328 0.59264980 0.43041305
0.34151460 0.10537705 0.68995499
0.22831431 0.18834571 0.48609126
0.66189684 0.23593611 0.32714332
0.71557793 0.28164441 0.56207889
0.14405763 0.54201122 0.64744565
0.36265216 0.58345117 0.75873934
0.33813971 0.92593765 0.49740559
0.47027728 0.63648940 0.29165714
0.57597026 0.69390130 0.50540078
0.30905635 0.87887447 0.54823885
position of ions in cartesian coordinates (Angst):
4.79459400 2.11245270 5.01753450
5.81372040 4.52868440 4.30274200
3.14448060 3.53504780 6.63871740
3.49914660 5.69738890 5.02806370
3.37426490 2.11204830 5.85509820
6.13186640 2.93830250 4.55053260
2.90098150 5.15507110 6.47220000
4.96723280 5.92649800 4.30413050
3.41514600 1.05377050 6.89954990
2.28314310 1.88345710 4.86091260
6.61896840 2.35936110 3.27143320
7.15577930 2.81644410 5.62078890
1.44057630 5.42011220 6.47445650
3.62652160 5.83451170 7.58739340
3.38139710 9.25937650 4.97405590
4.70277280 6.36489400 2.91657140
5.75970260 6.93901300 5.05400780
3.09056350 8.78874470 5.48238850
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4067 (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 : 632
total energy-change (2. order) : 0.3713624E+03 (-0.1432068E+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 = 1085.39569141
-Hartree energ DENC = -2876.97330138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10252843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01301055
eigenvalues EBANDS = -269.90037136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.36237564 eV
energy without entropy = 371.34936509 energy(sigma->0) = 371.35803879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3676785E+03 (-0.3562849E+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 = 1085.39569141
-Hartree energ DENC = -2876.97330138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10252843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01109424
eigenvalues EBANDS = -637.57699100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68383969 eV
energy without entropy = 3.67274545 energy(sigma->0) = 3.68014161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001589E+03 (-0.9984598E+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 = 1085.39569141
-Hartree energ DENC = -2876.97330138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10252843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01415523
eigenvalues EBANDS = -737.73896523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47507354 eV
energy without entropy = -96.48922878 energy(sigma->0) = -96.47979195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4703128E+01 (-0.4691657E+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 = 1085.39569141
-Hartree energ DENC = -2876.97330138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10252843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01663327
eigenvalues EBANDS = -742.44457096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17820124 eV
energy without entropy = -101.19483451 energy(sigma->0) = -101.18374566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9260989E-01 (-0.9256847E-01)
number of electron 50.0000144 magnetization
augmentation part 2.7007302 magnetization
Broyden mixing:
rms(total) = 0.22670E+01 rms(broyden)= 0.22661E+01
rms(prec ) = 0.27698E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -2876.97330138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10252843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01637470
eigenvalues EBANDS = -742.53692228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27081113 eV
energy without entropy = -101.28718583 energy(sigma->0) = -101.27626937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8644649E+01 (-0.3096640E+01)
number of electron 50.0000120 magnetization
augmentation part 2.1320709 magnetization
Broyden mixing:
rms(total) = 0.11867E+01 rms(broyden)= 0.11864E+01
rms(prec ) = 0.13188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -2978.79721946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92479626
PAW double counting = 3152.56713780 -3090.95768500
entropy T*S EENTRO = 0.01738982
eigenvalues EBANDS = -637.41142404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62616200 eV
energy without entropy = -92.64355182 energy(sigma->0) = -92.63195861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8574208E+00 (-0.1706546E+00)
number of electron 50.0000117 magnetization
augmentation part 2.0463820 magnetization
Broyden mixing:
rms(total) = 0.48009E+00 rms(broyden)= 0.48002E+00
rms(prec ) = 0.58389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1131 1.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3005.11349246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09084200
PAW double counting = 4858.55998415 -4797.07591126
entropy T*S EENTRO = 0.01499423
eigenvalues EBANDS = -612.27600046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76874121 eV
energy without entropy = -91.78373544 energy(sigma->0) = -91.77373928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3758754E+00 (-0.5443484E-01)
number of electron 50.0000119 magnetization
augmentation part 2.0655961 magnetization
Broyden mixing:
rms(total) = 0.16198E+00 rms(broyden)= 0.16196E+00
rms(prec ) = 0.22133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.1911 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3020.74036574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39112377
PAW double counting = 5629.16490611 -5567.69272192
entropy T*S EENTRO = 0.01340449
eigenvalues EBANDS = -597.56005516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39286585 eV
energy without entropy = -91.40627034 energy(sigma->0) = -91.39733402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8290560E-01 (-0.1281754E-01)
number of electron 50.0000119 magnetization
augmentation part 2.0670921 magnetization
Broyden mixing:
rms(total) = 0.42159E-01 rms(broyden)= 0.42140E-01
rms(prec ) = 0.85481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
2.4594 1.0938 1.0938 1.6921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3036.52201743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39171836
PAW double counting = 5925.49542768 -5864.07854852
entropy T*S EENTRO = 0.01321342
eigenvalues EBANDS = -582.64059637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30996025 eV
energy without entropy = -91.32317367 energy(sigma->0) = -91.31436472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9219344E-02 (-0.4385744E-02)
number of electron 50.0000118 magnetization
augmentation part 2.0569112 magnetization
Broyden mixing:
rms(total) = 0.29836E-01 rms(broyden)= 0.29825E-01
rms(prec ) = 0.52905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
2.5051 2.5051 0.9572 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3046.55011874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78413823
PAW double counting = 5939.54171039 -5878.13806735
entropy T*S EENTRO = 0.01349006
eigenvalues EBANDS = -572.98273609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30074091 eV
energy without entropy = -91.31423097 energy(sigma->0) = -91.30523759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4878942E-02 (-0.1379072E-02)
number of electron 50.0000119 magnetization
augmentation part 2.0646925 magnetization
Broyden mixing:
rms(total) = 0.15864E-01 rms(broyden)= 0.15854E-01
rms(prec ) = 0.30652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6715
2.8185 1.9865 1.9865 0.9460 1.1458 1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3047.79516947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68129650
PAW double counting = 5852.21849411 -5790.76614407
entropy T*S EENTRO = 0.01351612
eigenvalues EBANDS = -571.68845564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30561985 eV
energy without entropy = -91.31913597 energy(sigma->0) = -91.31012522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2968335E-02 (-0.2881647E-03)
number of electron 50.0000118 magnetization
augmentation part 2.0641965 magnetization
Broyden mixing:
rms(total) = 0.10225E-01 rms(broyden)= 0.10224E-01
rms(prec ) = 0.18606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8136
3.7617 2.5147 2.1448 1.1546 1.1546 0.9431 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3050.86750168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79150984
PAW double counting = 5878.58909734 -5817.13676531
entropy T*S EENTRO = 0.01345900
eigenvalues EBANDS = -568.72922998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30858818 eV
energy without entropy = -91.32204718 energy(sigma->0) = -91.31307452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.3713684E-02 (-0.1916219E-03)
number of electron 50.0000118 magnetization
augmentation part 2.0614659 magnetization
Broyden mixing:
rms(total) = 0.49069E-02 rms(broyden)= 0.49028E-02
rms(prec ) = 0.91133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8009
3.9593 2.3481 2.3481 0.9467 1.2248 1.2248 1.1775 1.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3052.64058015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81327345
PAW double counting = 5879.16725537 -5817.71594632
entropy T*S EENTRO = 0.01350372
eigenvalues EBANDS = -566.98065053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31230187 eV
energy without entropy = -91.32580559 energy(sigma->0) = -91.31680311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3631487E-02 (-0.1010050E-03)
number of electron 50.0000118 magnetization
augmentation part 2.0631256 magnetization
Broyden mixing:
rms(total) = 0.40909E-02 rms(broyden)= 0.40884E-02
rms(prec ) = 0.63520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9328
5.5346 2.6174 2.4128 1.7060 1.1131 1.1131 0.9024 0.9978 0.9978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3052.90113686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80147305
PAW double counting = 5879.58351655 -5818.13052960
entropy T*S EENTRO = 0.01361335
eigenvalues EBANDS = -566.71371245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31593335 eV
energy without entropy = -91.32954670 energy(sigma->0) = -91.32047114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1179740E-02 (-0.2798385E-04)
number of electron 50.0000118 magnetization
augmentation part 2.0621080 magnetization
Broyden mixing:
rms(total) = 0.30117E-02 rms(broyden)= 0.30106E-02
rms(prec ) = 0.44696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
5.8612 2.7259 2.0580 2.0580 1.1302 1.1302 0.9292 0.9292 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3053.20183378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80968493
PAW double counting = 5883.33451091 -5821.88485855
entropy T*S EENTRO = 0.01360027
eigenvalues EBANDS = -566.41905948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31711309 eV
energy without entropy = -91.33071337 energy(sigma->0) = -91.32164652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.6789817E-03 (-0.1806643E-04)
number of electron 50.0000118 magnetization
augmentation part 2.0620096 magnetization
Broyden mixing:
rms(total) = 0.12456E-02 rms(broyden)= 0.12433E-02
rms(prec ) = 0.23643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9902
6.7902 3.1671 2.5263 1.9292 1.1644 1.1644 1.2393 1.0005 0.9470 0.9819
0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3053.13711355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80316370
PAW double counting = 5880.56377765 -5819.11276821
entropy T*S EENTRO = 0.01355386
eigenvalues EBANDS = -566.47924813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31779208 eV
energy without entropy = -91.33134594 energy(sigma->0) = -91.32231003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.8866882E-03 (-0.9421191E-05)
number of electron 50.0000118 magnetization
augmentation part 2.0621002 magnetization
Broyden mixing:
rms(total) = 0.13561E-02 rms(broyden)= 0.13559E-02
rms(prec ) = 0.17980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
7.0446 3.3453 2.5049 2.1285 1.5786 1.1427 1.1427 0.9483 0.9483 0.9046
0.9237 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3053.13663729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80225209
PAW double counting = 5881.09818133 -5819.64704714
entropy T*S EENTRO = 0.01355085
eigenvalues EBANDS = -566.47982120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31867876 eV
energy without entropy = -91.33222962 energy(sigma->0) = -91.32319571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2017599E-03 (-0.1376179E-05)
number of electron 50.0000118 magnetization
augmentation part 2.0622269 magnetization
Broyden mixing:
rms(total) = 0.99688E-03 rms(broyden)= 0.99681E-03
rms(prec ) = 0.13103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0861
7.4573 4.2148 2.5920 2.5561 1.7782 1.0153 1.0153 1.1792 1.1792 1.1331
1.1331 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3053.09318766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79931226
PAW double counting = 5879.08287801 -5817.63105596
entropy T*S EENTRO = 0.01355651
eigenvalues EBANDS = -566.52122630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31888052 eV
energy without entropy = -91.33243704 energy(sigma->0) = -91.32339936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1765882E-03 (-0.4166961E-05)
number of electron 50.0000118 magnetization
augmentation part 2.0620770 magnetization
Broyden mixing:
rms(total) = 0.42757E-03 rms(broyden)= 0.42657E-03
rms(prec ) = 0.56496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
7.5153 4.3908 2.6008 2.5334 1.8743 1.0259 1.0259 1.1700 1.1700 1.1046
1.1046 0.9391 0.9391 0.5634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3053.08879533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79963692
PAW double counting = 5879.29742463 -5817.84587152
entropy T*S EENTRO = 0.01357436
eigenvalues EBANDS = -566.52586877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31905711 eV
energy without entropy = -91.33263148 energy(sigma->0) = -91.32358190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9256486E-05 (-0.3474337E-06)
number of electron 50.0000118 magnetization
augmentation part 2.0620770 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.39569141
-Hartree energ DENC = -3053.09173707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79994821
PAW double counting = 5879.44396333 -5817.99245137
entropy T*S EENTRO = 0.01357020
eigenvalues EBANDS = -566.52320227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31906637 eV
energy without entropy = -91.33263657 energy(sigma->0) = -91.32358977
--------------------------------------------------------------------------------------------------------
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 -79.6924 2 -79.7451 3 -79.7272 4 -79.6829 5 -93.1369
6 -93.1354 7 -93.1881 8 -93.1383 9 -39.6314 10 -39.6252
11 -39.6348 12 -39.6112 13 -39.7642 14 -39.7194 15 -40.5241
16 -39.7276 17 -39.6470 18 -40.5184
E-fermi : -5.6788 XC(G=0): -2.5768 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3091 2.00000
2 -23.8052 2.00000
3 -23.7555 2.00000
4 -23.2341 2.00000
5 -14.2949 2.00000
6 -13.1612 2.00000
7 -12.9719 2.00000
8 -11.0780 2.00000
9 -10.3041 2.00000
10 -9.5922 2.00000
11 -9.3228 2.00000
12 -9.2658 2.00000
13 -9.1838 2.00000
14 -9.0193 2.00000
15 -8.7147 2.00000
16 -8.6452 2.00000
17 -8.1538 2.00000
18 -7.5819 2.00000
19 -7.5122 2.00000
20 -7.2431 2.00000
21 -7.0682 2.00000
22 -6.8382 2.00000
23 -6.1949 2.00160
24 -6.1564 2.00376
25 -5.8418 1.98756
26 0.1715 0.00000
27 0.3624 0.00000
28 0.5507 0.00000
29 0.5893 0.00000
30 0.7915 0.00000
31 1.2261 0.00000
32 1.3749 0.00000
33 1.5111 0.00000
34 1.5830 0.00000
35 1.8431 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3095 2.00000
2 -23.8057 2.00000
3 -23.7559 2.00000
4 -23.2345 2.00000
5 -14.2951 2.00000
6 -13.1615 2.00000
7 -12.9724 2.00000
8 -11.0786 2.00000
9 -10.3025 2.00000
10 -9.5936 2.00000
11 -9.3232 2.00000
12 -9.2666 2.00000
13 -9.1856 2.00000
14 -9.0197 2.00000
15 -8.7137 2.00000
16 -8.6463 2.00000
17 -8.1539 2.00000
18 -7.5830 2.00000
19 -7.5134 2.00000
20 -7.2437 2.00000
21 -7.0692 2.00000
22 -6.8392 2.00000
23 -6.1942 2.00163
24 -6.1555 2.00383
25 -5.8474 2.00057
26 0.3111 0.00000
27 0.3282 0.00000
28 0.5421 0.00000
29 0.7619 0.00000
30 0.7668 0.00000
31 0.9251 0.00000
32 1.3438 0.00000
33 1.4744 0.00000
34 1.5463 0.00000
35 1.7825 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3095 2.00000
2 -23.8056 2.00000
3 -23.7559 2.00000
4 -23.2345 2.00000
5 -14.2946 2.00000
6 -13.1621 2.00000
7 -12.9738 2.00000
8 -11.0771 2.00000
9 -10.2411 2.00000
10 -9.6786 2.00000
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band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.764 -0.039 -0.017 0.003 0.050 0.022 -0.003
-16.764 20.570 0.050 0.022 -0.003 -0.063 -0.028 0.004
-0.039 0.050 -10.249 0.013 -0.038 12.660 -0.017 0.050
-0.017 0.022 0.013 -10.249 0.063 -0.017 12.661 -0.084
0.003 -0.003 -0.038 0.063 -10.349 0.050 -0.084 12.794
0.050 -0.063 12.660 -0.017 0.050 -15.558 0.023 -0.067
0.022 -0.028 -0.017 12.661 -0.084 0.023 -15.559 0.112
-0.003 0.004 0.050 -0.084 12.794 -0.067 0.112 -15.738
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.139 0.057 -0.008 0.056 0.023 -0.003
0.575 0.140 0.129 0.056 -0.009 0.026 0.011 -0.002
0.139 0.129 2.259 -0.027 0.075 0.277 -0.018 0.051
0.057 0.056 -0.027 2.287 -0.117 -0.018 0.284 -0.085
-0.008 -0.009 0.075 -0.117 2.473 0.051 -0.085 0.418
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0.023 0.011 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.003 -0.002 0.051 -0.085 0.418 0.015 -0.024 0.079
------------------------ 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 270.51455 1255.08155 -440.20244 -112.28680 -150.72271 -673.95873
Hartree 938.40939 1699.91318 414.77709 -76.94370 -94.10687 -438.50836
E(xc) -204.49054 -203.93432 -204.84962 -0.04700 -0.18648 -0.60480
Local -1785.59803 -3512.80687 -565.83512 187.39820 237.09031 1089.44135
n-local 14.79819 13.92317 15.29031 0.08663 0.23600 0.94674
augment 7.54630 6.98155 8.02504 0.06624 0.21508 0.70632
Kinetic 748.10203 730.64703 761.90510 1.42309 7.92303 22.01244
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1850502 -2.6616550 -3.3565771 -0.3033363 0.4483543 0.0349469
in kB -5.1030152 -4.2644433 -5.3778318 -0.4859985 0.7183431 0.0559911
external PRESSURE = -4.9150968 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
-----------------------------------------------------------------------------------------------
-.439E+02 0.183E+03 0.499E+02 0.449E+02 -.199E+03 -.569E+02 -.122E+01 0.161E+02 0.712E+01 -.386E-03 -.108E-02 0.196E-03
-.167E+03 -.539E+02 0.967E+02 0.178E+03 0.573E+02 -.102E+03 -.107E+02 -.352E+01 0.489E+01 -.261E-03 0.285E-03 -.158E-03
0.940E+02 0.442E+02 -.187E+03 -.937E+02 -.478E+02 0.205E+03 -.276E+00 0.388E+01 -.188E+02 0.431E-03 0.261E-05 0.128E-02
0.127E+03 -.139E+03 0.731E+02 -.143E+03 0.144E+03 -.869E+02 0.168E+02 -.591E+01 0.140E+02 -.964E-03 0.994E-04 0.194E-03
0.104E+03 0.142E+03 -.272E+02 -.107E+03 -.144E+03 0.276E+02 0.259E+01 0.234E+01 -.427E+00 -.146E-03 0.137E-02 0.113E-02
-.166E+03 0.795E+02 0.427E+02 0.169E+03 -.813E+02 -.428E+02 -.329E+01 0.184E+01 0.129E+00 0.103E-03 -.151E-02 0.242E-03
0.104E+03 -.993E+02 -.126E+03 -.105E+03 0.101E+03 0.128E+03 0.141E+01 -.200E+01 -.212E+01 0.277E-03 -.159E-02 0.397E-03
-.612E+02 -.153E+03 0.859E+02 0.622E+02 0.156E+03 -.869E+02 -.115E+01 -.304E+01 0.118E+01 -.936E-03 0.152E-02 -.131E-06
0.738E+01 0.375E+02 -.364E+02 -.727E+01 -.397E+02 0.386E+02 -.837E-01 0.228E+01 -.225E+01 -.166E-04 -.131E-03 0.166E-03
0.429E+02 0.200E+02 0.274E+02 -.452E+02 -.205E+02 -.294E+02 0.228E+01 0.488E+00 0.210E+01 -.135E-03 0.529E-05 -.593E-04
-.280E+02 0.234E+02 0.420E+02 0.290E+02 -.247E+02 -.448E+02 -.105E+01 0.124E+01 0.275E+01 0.144E-03 -.245E-03 -.326E-03
-.447E+02 0.115E+02 -.276E+02 0.469E+02 -.117E+02 0.299E+02 -.219E+01 0.273E+00 -.229E+01 0.201E-03 -.765E-04 0.270E-03
0.502E+02 -.162E+02 -.117E+02 -.534E+02 0.168E+02 0.117E+02 0.317E+01 -.562E+00 0.494E-02 -.104E-03 -.485E-04 0.123E-03
-.981E+01 -.277E+02 -.467E+02 0.113E+02 0.290E+02 0.490E+02 -.153E+01 -.143E+01 -.235E+01 0.609E-04 0.865E-04 0.167E-03
0.418E-03 -.658E+01 0.181E+02 0.195E+01 0.964E+01 -.216E+02 -.196E+01 -.313E+01 0.342E+01 0.188E-03 0.319E-04 -.451E-04
0.196E+01 -.246E+02 0.492E+02 -.256E+01 0.256E+02 -.524E+02 0.587E+00 -.969E+00 0.304E+01 -.333E-04 0.218E-03 -.251E-03
-.316E+02 -.394E+02 -.136E+02 0.333E+02 0.416E+02 0.152E+02 -.170E+01 -.216E+01 -.159E+01 -.434E-04 0.321E-03 0.908E-04
0.171E+02 0.897E+01 -.149E+02 -.190E+02 -.121E+02 0.182E+02 0.196E+01 0.317E+01 -.341E+01 0.782E-04 -.129E-03 0.185E-03
-----------------------------------------------------------------------------------------------
-.366E+01 -.897E+01 -.539E+01 0.711E-14 0.176E-12 0.320E-13 0.364E+01 0.894E+01 0.536E+01 -.154E-02 -.867E-03 0.360E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.79459 2.11245 5.01753 -0.181772 -0.000486 0.073530
5.81372 4.52868 4.30274 0.096703 -0.154365 -0.026806
3.14448 3.53505 6.63872 -0.005755 0.201469 0.012804
3.49915 5.69739 5.02806 0.026962 -0.018030 0.151222
3.37426 2.11205 5.85510 0.064078 -0.128305 -0.075193
6.13187 2.93830 4.55053 0.067501 0.033586 -0.053888
2.90098 5.15507 6.47220 0.122746 -0.017348 -0.142501
4.96723 5.92650 4.30413 -0.132618 0.025240 0.158117
3.41515 1.05377 6.89955 0.030117 0.066420 -0.053287
2.28314 1.88346 4.86091 0.029862 0.012533 0.083815
6.61897 2.35936 3.27143 -0.039076 -0.019235 -0.003147
7.15578 2.81644 5.62079 0.044852 0.049515 0.033908
1.44058 5.42011 6.47446 -0.007422 0.052919 0.019288
3.62652 5.83451 7.58739 -0.090879 -0.041241 -0.030970
3.38140 9.25938 4.97406 -0.005492 -0.064605 -0.026282
4.70277 6.36489 2.91657 -0.013846 -0.004585 -0.113930
5.75970 6.93901 5.05401 -0.014843 0.007565 0.031409
3.09056 8.78874 5.48239 0.008882 -0.001046 -0.038088
-----------------------------------------------------------------------------------
total drift: -0.019072 -0.031196 -0.027032
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3190663679 eV
energy without entropy= -91.3326365657 energy(sigma->0) = -91.32358977
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.215
2 1.232 2.986 0.004 4.222
3 1.236 2.973 0.005 4.215
4 1.239 2.961 0.005 4.205
5 0.673 0.952 0.305 1.929
6 0.670 0.955 0.310 1.936
7 0.673 0.952 0.299 1.925
8 0.673 0.958 0.307 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 149.817
User time (sec): 149.085
System time (sec): 0.732
Elapsed time (sec): 149.983
Maximum memory used (kb): 884084.
Average memory used (kb): N/A
Minor page faults: 168184
Major page faults: 0
Voluntary context switches: 2066