./iterations/neb0_image03_iter287_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 09:54:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.458 0.261 0.481- 6 1.64 5 1.64
2 0.545 0.491 0.374- 6 1.64 8 1.65
3 0.306 0.365 0.680- 5 1.63 7 1.65
4 0.291 0.632 0.626- 18 0.96 7 1.65
5 0.325 0.241 0.575- 9 1.49 10 1.49 3 1.63 1 1.64
6 0.590 0.344 0.432- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.251 0.511 0.731- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.564 0.655 0.373- 15 1.50 17 1.50 16 1.50 2 1.65
9 0.341 0.115 0.652- 5 1.49
10 0.208 0.235 0.482- 5 1.49
11 0.653 0.268 0.320- 6 1.49
12 0.685 0.362 0.547- 6 1.50
13 0.104 0.499 0.751- 7 1.49
14 0.321 0.549 0.856- 7 1.48
15 0.427 0.716 0.368- 8 1.50
16 0.641 0.697 0.251- 8 1.50
17 0.635 0.699 0.498- 8 1.50
18 0.266 0.631 0.534- 4 0.96
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)
0.458149900 0.260665370 0.481164700
0.545468460 0.491215860 0.373545330
0.305840310 0.364606910 0.679936210
0.291444340 0.631625370 0.626242330
0.324652070 0.241410090 0.574909870
0.590098730 0.344296150 0.431990790
0.250723310 0.511178530 0.730910220
0.563824910 0.655390810 0.373180450
0.341398510 0.115359750 0.651933870
0.208117970 0.235306770 0.482214150
0.653117230 0.268417630 0.320447340
0.684733170 0.361643700 0.546945520
0.103937520 0.499179050 0.751283670
0.320535200 0.548794180 0.855782180
0.427129690 0.716112690 0.367558810
0.640739340 0.696941400 0.250960710
0.634507080 0.699190420 0.498036950
0.265668330 0.631183320 0.534014510
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)
0.45814990 0.26066537 0.48116470
0.54546846 0.49121586 0.37354533
0.30584031 0.36460691 0.67993621
0.29144434 0.63162537 0.62624233
0.32465207 0.24141009 0.57490987
0.59009873 0.34429615 0.43199079
0.25072331 0.51117853 0.73091022
0.56382491 0.65539081 0.37318045
0.34139851 0.11535975 0.65193387
0.20811797 0.23530677 0.48221415
0.65311723 0.26841763 0.32044734
0.68473317 0.36164370 0.54694552
0.10393752 0.49917905 0.75128367
0.32053520 0.54879418 0.85578218
0.42712969 0.71611269 0.36755881
0.64073934 0.69694140 0.25096071
0.63450708 0.69919042 0.49803695
0.26566833 0.63118332 0.53401451
position of ions in cartesian coordinates (Angst):
4.58149900 2.60665370 4.81164700
5.45468460 4.91215860 3.73545330
3.05840310 3.64606910 6.79936210
2.91444340 6.31625370 6.26242330
3.24652070 2.41410090 5.74909870
5.90098730 3.44296150 4.31990790
2.50723310 5.11178530 7.30910220
5.63824910 6.55390810 3.73180450
3.41398510 1.15359750 6.51933870
2.08117970 2.35306770 4.82214150
6.53117230 2.68417630 3.20447340
6.84733170 3.61643700 5.46945520
1.03937520 4.99179050 7.51283670
3.20535200 5.48794180 8.55782180
4.27129690 7.16112690 3.67558810
6.40739340 6.96941400 2.50960710
6.34507080 6.99190420 4.98036950
2.65668330 6.31183320 5.34014510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3635638E+03 (-0.1432534E+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 = 845.49708310
-Hartree energ DENC = -2639.56220732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80607055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00040330
eigenvalues EBANDS = -274.90232385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.56384377 eV
energy without entropy = 363.56344047 energy(sigma->0) = 363.56370934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3623471E+03 (-0.3497933E+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 = 845.49708310
-Hartree energ DENC = -2639.56220732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80607055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144963
eigenvalues EBANDS = -637.25042162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.21679234 eV
energy without entropy = 1.21534270 energy(sigma->0) = 1.21630912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9718763E+02 (-0.9687864E+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 = 845.49708310
-Hartree energ DENC = -2639.56220732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80607055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02119922
eigenvalues EBANDS = -734.45780069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97083716 eV
energy without entropy = -95.99203637 energy(sigma->0) = -95.97790356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4340394E+01 (-0.4331337E+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 = 845.49708310
-Hartree energ DENC = -2639.56220732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80607055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02693486
eigenvalues EBANDS = -738.80393059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31123141 eV
energy without entropy = -100.33816627 energy(sigma->0) = -100.32020970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8327838E-01 (-0.8325754E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6858112 magnetization
Broyden mixing:
rms(total) = 0.22283E+01 rms(broyden)= 0.22272E+01
rms(prec ) = 0.27411E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2639.56220732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80607055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02661405
eigenvalues EBANDS = -738.88688816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39450980 eV
energy without entropy = -100.42112384 energy(sigma->0) = -100.40338114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8707584E+01 (-0.3158470E+01)
number of electron 50.0000023 magnetization
augmentation part 2.1212586 magnetization
Broyden mixing:
rms(total) = 0.11714E+01 rms(broyden)= 0.11711E+01
rms(prec ) = 0.13051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2743.39145072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60127223
PAW double counting = 3107.82280962 -3046.25505962
entropy T*S EENTRO = 0.02570419
eigenvalues EBANDS = -631.62243599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68692600 eV
energy without entropy = -91.71263019 energy(sigma->0) = -91.69549406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8295722E+00 (-0.1790652E+00)
number of electron 50.0000023 magnetization
augmentation part 2.0342794 magnetization
Broyden mixing:
rms(total) = 0.48388E+00 rms(broyden)= 0.48381E+00
rms(prec ) = 0.59100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
1.1335 1.3813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2769.63432986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69550574
PAW double counting = 4731.80584660 -4670.35389831
entropy T*S EENTRO = 0.02559416
eigenvalues EBANDS = -606.52830643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85735379 eV
energy without entropy = -90.88294795 energy(sigma->0) = -90.86588518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3864181E+00 (-0.5458417E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0547428 magnetization
Broyden mixing:
rms(total) = 0.17052E+00 rms(broyden)= 0.17051E+00
rms(prec ) = 0.23227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.1968 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2784.90627966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95052829
PAW double counting = 5444.42056417 -5382.97569888
entropy T*S EENTRO = 0.02513020
eigenvalues EBANDS = -592.11741410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47093568 eV
energy without entropy = -90.49606588 energy(sigma->0) = -90.47931241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9018657E-01 (-0.1340220E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0587958 magnetization
Broyden mixing:
rms(total) = 0.43364E-01 rms(broyden)= 0.43343E-01
rms(prec ) = 0.87001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.3779 1.1078 1.1078 1.4870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2800.93700513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98342670
PAW double counting = 5750.14292760 -5688.75093229
entropy T*S EENTRO = 0.02492432
eigenvalues EBANDS = -576.97632461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38074911 eV
energy without entropy = -90.40567343 energy(sigma->0) = -90.38905722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6066617E-02 (-0.4605444E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0485694 magnetization
Broyden mixing:
rms(total) = 0.32836E-01 rms(broyden)= 0.32821E-01
rms(prec ) = 0.57200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.1694 2.1694 0.9177 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2809.31239593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34212097
PAW double counting = 5782.58852714 -5721.21135087
entropy T*S EENTRO = 0.02482904
eigenvalues EBANDS = -568.93864714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37468249 eV
energy without entropy = -90.39951153 energy(sigma->0) = -90.38295884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4383802E-02 (-0.8106325E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0527081 magnetization
Broyden mixing:
rms(total) = 0.11546E-01 rms(broyden)= 0.11537E-01
rms(prec ) = 0.33045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
2.6278 2.1794 1.0337 1.0337 1.1378 1.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2810.20034516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28115766
PAW double counting = 5729.54548108 -5668.13306636
entropy T*S EENTRO = 0.02493823
eigenvalues EBANDS = -568.02946603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37906629 eV
energy without entropy = -90.40400452 energy(sigma->0) = -90.38737904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2930361E-02 (-0.4957818E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0538642 magnetization
Broyden mixing:
rms(total) = 0.11827E-01 rms(broyden)= 0.11824E-01
rms(prec ) = 0.23460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
2.6886 2.6886 1.1763 1.1763 0.9706 1.0320 1.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2813.05749100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37569402
PAW double counting = 5735.00352917 -5673.58449858
entropy T*S EENTRO = 0.02487226
eigenvalues EBANDS = -565.27633682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38199666 eV
energy without entropy = -90.40686892 energy(sigma->0) = -90.39028741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.3934890E-02 (-0.1578920E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0533197 magnetization
Broyden mixing:
rms(total) = 0.80345E-02 rms(broyden)= 0.80324E-02
rms(prec ) = 0.14612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6805
3.5133 2.3644 2.3644 0.9457 1.1122 1.1122 1.0158 1.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2814.31739922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37499137
PAW double counting = 5718.54978543 -5657.12360905
entropy T*S EENTRO = 0.02479937
eigenvalues EBANDS = -564.02673374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38593154 eV
energy without entropy = -90.41073091 energy(sigma->0) = -90.39419800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3479498E-02 (-0.1276422E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0515439 magnetization
Broyden mixing:
rms(total) = 0.56625E-02 rms(broyden)= 0.56605E-02
rms(prec ) = 0.87186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7600
4.5999 2.5992 2.2817 1.1628 1.1628 1.1174 0.9255 0.9956 0.9956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2815.81226117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42244534
PAW double counting = 5733.88959027 -5672.46469991
entropy T*S EENTRO = 0.02479032
eigenvalues EBANDS = -562.58151020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38941104 eV
energy without entropy = -90.41420136 energy(sigma->0) = -90.39767448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1856608E-02 (-0.2524173E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0517701 magnetization
Broyden mixing:
rms(total) = 0.25263E-02 rms(broyden)= 0.25258E-02
rms(prec ) = 0.46287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
5.6989 2.7326 2.3549 1.8255 1.0347 1.0347 1.1186 1.1186 0.9377 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2815.99418874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41273389
PAW double counting = 5725.48523713 -5664.05950699
entropy T*S EENTRO = 0.02477761
eigenvalues EBANDS = -562.39255484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39126765 eV
energy without entropy = -90.41604526 energy(sigma->0) = -90.39952685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1644025E-02 (-0.4352077E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0528654 magnetization
Broyden mixing:
rms(total) = 0.32118E-02 rms(broyden)= 0.32097E-02
rms(prec ) = 0.43241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
5.8857 2.7676 2.5074 1.6640 1.0323 1.0323 1.1003 1.1003 1.0355 1.0355
0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2815.97441120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40289113
PAW double counting = 5723.40501565 -5661.97801234
entropy T*S EENTRO = 0.02479087
eigenvalues EBANDS = -562.40542007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39291168 eV
energy without entropy = -90.41770255 energy(sigma->0) = -90.40117530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3788199E-03 (-0.1102249E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0522676 magnetization
Broyden mixing:
rms(total) = 0.16053E-02 rms(broyden)= 0.16046E-02
rms(prec ) = 0.22199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7778
6.0610 2.8429 2.3327 1.8417 1.0675 1.0675 1.1948 1.1948 0.9716 0.9550
0.9018 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2816.05330079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40708524
PAW double counting = 5727.02309708 -5665.59740371
entropy T*S EENTRO = 0.02479460
eigenvalues EBANDS = -562.32979720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39329050 eV
energy without entropy = -90.41808509 energy(sigma->0) = -90.40155536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2174048E-03 (-0.4456648E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0523067 magnetization
Broyden mixing:
rms(total) = 0.88322E-03 rms(broyden)= 0.88255E-03
rms(prec ) = 0.14031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8707
6.7817 3.3421 2.5929 2.1651 1.3313 0.9515 1.0110 1.0885 1.0885 0.9923
0.9923 0.9907 0.9907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2816.00644043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40375689
PAW double counting = 5726.64169107 -5665.21565067
entropy T*S EENTRO = 0.02477895
eigenvalues EBANDS = -562.37387801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39350790 eV
energy without entropy = -90.41828685 energy(sigma->0) = -90.40176755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.2368837E-03 (-0.2734872E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0522138 magnetization
Broyden mixing:
rms(total) = 0.52582E-03 rms(broyden)= 0.52544E-03
rms(prec ) = 0.76445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
7.0103 3.8788 2.5421 2.3061 1.5982 1.0457 1.0457 0.9945 0.9945 1.1316
1.1316 1.0605 0.9055 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2816.01424073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40349500
PAW double counting = 5727.36568255 -5665.94007161
entropy T*S EENTRO = 0.02476488
eigenvalues EBANDS = -562.36560917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39374478 eV
energy without entropy = -90.41850967 energy(sigma->0) = -90.40199975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7767801E-04 (-0.9688728E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0522537 magnetization
Broyden mixing:
rms(total) = 0.28024E-03 rms(broyden)= 0.28005E-03
rms(prec ) = 0.41758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9546
7.4167 4.3492 2.6001 2.6001 1.6085 1.6085 1.0236 1.0236 1.0344 1.0344
1.0939 1.0939 0.9778 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2815.99603401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40231928
PAW double counting = 5726.91901894 -5665.49312483
entropy T*S EENTRO = 0.02476160
eigenvalues EBANDS = -562.38299775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39382246 eV
energy without entropy = -90.41858406 energy(sigma->0) = -90.40207633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.5379922E-04 (-0.7441138E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0522898 magnetization
Broyden mixing:
rms(total) = 0.17501E-03 rms(broyden)= 0.17493E-03
rms(prec ) = 0.23877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9291
7.5583 4.5510 2.6160 2.6160 1.7607 1.5547 1.0688 1.0688 1.0195 1.0195
1.1242 1.1242 1.1042 0.9144 0.8824 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2815.98391149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40195180
PAW double counting = 5726.55754446 -5665.13151983
entropy T*S EENTRO = 0.02476106
eigenvalues EBANDS = -562.39493656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39387626 eV
energy without entropy = -90.41863732 energy(sigma->0) = -90.40212995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9675342E-05 (-0.2284375E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0522898 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.49708310
-Hartree energ DENC = -2815.98579797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40213662
PAW double counting = 5726.56411849 -5665.13808864
entropy T*S EENTRO = 0.02476380
eigenvalues EBANDS = -562.39325255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39388594 eV
energy without entropy = -90.41864974 energy(sigma->0) = -90.40214054
--------------------------------------------------------------------------------------------------------
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 -79.6834 2 -79.6246 3 -79.6854 4 -79.6226 5 -93.1223
6 -93.0988 7 -92.9506 8 -92.7958 9 -39.6706 10 -39.6761
11 -39.5696 12 -39.6008 13 -39.5188 14 -39.5578 15 -39.7506
16 -39.6716 17 -39.6693 18 -44.1182
E-fermi : -5.7629 XC(G=0): -2.6705 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2366 2.00000
2 -23.9888 2.00000
3 -23.6396 2.00000
4 -23.3262 2.00000
5 -14.1459 2.00000
6 -13.4523 2.00000
7 -12.6500 2.00000
8 -11.6851 2.00000
9 -10.4642 2.00000
10 -9.7483 2.00000
11 -9.4417 2.00000
12 -9.0967 2.00000
13 -8.9895 2.00000
14 -8.6988 2.00000
15 -8.3515 2.00000
16 -8.1057 2.00000
17 -7.9041 2.00000
18 -7.6844 2.00000
19 -7.2331 2.00000
20 -6.8489 2.00000
21 -6.7187 2.00000
22 -6.4436 2.00002
23 -6.3716 2.00015
24 -6.0507 2.06052
25 -5.9066 1.93236
26 -0.1104 0.00000
27 0.1544 0.00000
28 0.5837 0.00000
29 0.6562 0.00000
30 0.7383 0.00000
31 1.0792 0.00000
32 1.4860 0.00000
33 1.5747 0.00000
34 1.6286 0.00000
35 1.6740 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2372 2.00000
2 -23.9892 2.00000
3 -23.6403 2.00000
4 -23.3266 2.00000
5 -14.1462 2.00000
6 -13.4526 2.00000
7 -12.6504 2.00000
8 -11.6856 2.00000
9 -10.4632 2.00000
10 -9.7489 2.00000
11 -9.4442 2.00000
12 -9.0961 2.00000
13 -8.9892 2.00000
14 -8.6996 2.00000
15 -8.3519 2.00000
16 -8.1059 2.00000
17 -7.9051 2.00000
18 -7.6847 2.00000
19 -7.2341 2.00000
20 -6.8501 2.00000
21 -6.7201 2.00000
22 -6.4451 2.00002
23 -6.3741 2.00014
24 -6.0436 2.06328
25 -5.9141 1.95581
26 0.0051 0.00000
27 0.2829 0.00000
28 0.5226 0.00000
29 0.6306 0.00000
30 0.7795 0.00000
31 0.9196 0.00000
32 1.1736 0.00000
33 1.4864 0.00000
34 1.6356 0.00000
35 1.8251 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2372 2.00000
2 -23.9893 2.00000
3 -23.6402 2.00000
4 -23.3266 2.00000
5 -14.1459 2.00000
6 -13.4526 2.00000
7 -12.6510 2.00000
8 -11.6853 2.00000
9 -10.4619 2.00000
10 -9.7510 2.00000
11 -9.4442 2.00000
12 -9.0972 2.00000
13 -8.9876 2.00000
14 -8.6965 2.00000
15 -8.3524 2.00000
16 -8.1113 2.00000
17 -7.9071 2.00000
18 -7.6862 2.00000
19 -7.2341 2.00000
20 -6.8460 2.00000
21 -6.7190 2.00000
22 -6.4448 2.00002
23 -6.3708 2.00015
24 -6.0513 2.06028
25 -5.9031 1.92040
26 -0.0896 0.00000
27 0.2601 0.00000
28 0.5183 0.00000
29 0.6310 0.00000
30 0.8820 0.00000
31 1.0124 0.00000
32 1.1444 0.00000
33 1.5576 0.00000
34 1.5799 0.00000
35 1.7300 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2371 2.00000
2 -23.9894 2.00000
3 -23.6401 2.00000
4 -23.3266 2.00000
5 -14.1462 2.00000
6 -13.4525 2.00000
7 -12.6506 2.00000
8 -11.6855 2.00000
9 -10.4644 2.00000
10 -9.7486 2.00000
11 -9.4424 2.00000
12 -9.0985 2.00000
13 -8.9888 2.00000
14 -8.6994 2.00000
15 -8.3499 2.00000
16 -8.1074 2.00000
17 -7.9045 2.00000
18 -7.6860 2.00000
19 -7.2344 2.00000
20 -6.8483 2.00000
21 -6.7197 2.00000
22 -6.4442 2.00002
23 -6.3727 2.00014
24 -6.0516 2.06016
25 -5.9074 1.93483
26 -0.0959 0.00000
27 0.2089 0.00000
28 0.5271 0.00000
29 0.6434 0.00000
30 0.8708 0.00000
31 1.1236 0.00000
32 1.3014 0.00000
33 1.4261 0.00000
34 1.5704 0.00000
35 1.6704 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2371 2.00000
2 -23.9892 2.00000
3 -23.6402 2.00000
4 -23.3266 2.00000
5 -14.1459 2.00000
6 -13.4526 2.00000
7 -12.6510 2.00000
8 -11.6855 2.00000
9 -10.4606 2.00000
10 -9.7512 2.00000
11 -9.4462 2.00000
12 -9.0961 2.00000
13 -8.9866 2.00000
14 -8.6970 2.00000
15 -8.3525 2.00000
16 -8.1111 2.00000
17 -7.9073 2.00000
18 -7.6858 2.00000
19 -7.2342 2.00000
20 -6.8464 2.00000
21 -6.7194 2.00000
22 -6.4455 2.00002
23 -6.3728 2.00014
24 -6.0434 2.06335
25 -5.9098 1.94275
26 0.0317 0.00000
27 0.3413 0.00000
28 0.4995 0.00000
29 0.6780 0.00000
30 0.7957 0.00000
31 1.0431 0.00000
32 1.1587 0.00000
33 1.2485 0.00000
34 1.4468 0.00000
35 1.6364 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2372 2.00000
2 -23.9892 2.00000
3 -23.6401 2.00000
4 -23.3266 2.00000
5 -14.1460 2.00000
6 -13.4524 2.00000
7 -12.6512 2.00000
8 -11.6853 2.00000
9 -10.4617 2.00000
10 -9.7510 2.00000
11 -9.4443 2.00000
12 -9.0984 2.00000
13 -8.9863 2.00000
14 -8.6967 2.00000
15 -8.3505 2.00000
16 -8.1126 2.00000
17 -7.9069 2.00000
18 -7.6875 2.00000
19 -7.2344 2.00000
20 -6.8449 2.00000
21 -6.7188 2.00000
22 -6.4447 2.00002
23 -6.3713 2.00015
24 -6.0515 2.06019
25 -5.9032 1.92069
26 -0.0904 0.00000
27 0.2674 0.00000
28 0.6353 0.00000
29 0.6591 0.00000
30 0.8682 0.00000
31 0.9616 0.00000
32 1.2662 0.00000
33 1.4294 0.00000
34 1.4948 0.00000
35 1.6651 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2371 2.00000
2 -23.9891 2.00000
3 -23.6402 2.00000
4 -23.3267 2.00000
5 -14.1463 2.00000
6 -13.4525 2.00000
7 -12.6505 2.00000
8 -11.6855 2.00000
9 -10.4630 2.00000
10 -9.7488 2.00000
11 -9.4443 2.00000
12 -9.0972 2.00000
13 -8.9880 2.00000
14 -8.7000 2.00000
15 -8.3502 2.00000
16 -8.1073 2.00000
17 -7.9048 2.00000
18 -7.6855 2.00000
19 -7.2347 2.00000
20 -6.8489 2.00000
21 -6.7202 2.00000
22 -6.4449 2.00002
23 -6.3745 2.00013
24 -6.0434 2.06336
25 -5.9141 1.95577
26 -0.0021 0.00000
27 0.2857 0.00000
28 0.6190 0.00000
29 0.6661 0.00000
30 0.8011 0.00000
31 1.0574 0.00000
32 1.2038 0.00000
33 1.2898 0.00000
34 1.4624 0.00000
35 1.6801 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2367 2.00000
2 -23.9888 2.00000
3 -23.6398 2.00000
4 -23.3263 2.00000
5 -14.1458 2.00000
6 -13.4523 2.00000
7 -12.6509 2.00000
8 -11.6850 2.00000
9 -10.4601 2.00000
10 -9.7508 2.00000
11 -9.4460 2.00000
12 -9.0970 2.00000
13 -8.9852 2.00000
14 -8.6969 2.00000
15 -8.3502 2.00000
16 -8.1120 2.00000
17 -7.9067 2.00000
18 -7.6863 2.00000
19 -7.2339 2.00000
20 -6.8449 2.00000
21 -6.7187 2.00000
22 -6.4449 2.00002
23 -6.3728 2.00014
24 -6.0427 2.06363
25 -5.9094 1.94135
26 0.0239 0.00000
27 0.3132 0.00000
28 0.5497 0.00000
29 0.7508 0.00000
30 0.8796 0.00000
31 1.1002 0.00000
32 1.1743 0.00000
33 1.3008 0.00000
34 1.4193 0.00000
35 1.6497 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
13.681 -16.763 -0.032 -0.022 -0.000 0.040 0.027 0.000
-16.763 20.569 0.040 0.027 0.000 -0.051 -0.035 -0.000
-0.032 0.040 -10.245 0.020 -0.046 12.655 -0.027 0.061
-0.022 0.027 0.020 -10.255 0.065 -0.027 12.668 -0.086
-0.000 0.000 -0.046 0.065 -10.338 0.061 -0.086 12.780
0.040 -0.051 12.655 -0.027 0.061 -15.551 0.036 -0.083
0.027 -0.035 -0.027 12.668 -0.086 0.036 -15.568 0.116
0.000 -0.000 0.061 -0.086 12.780 -0.083 0.116 -15.718
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.110 0.072 0.000 0.044 0.029 0.000
0.578 0.140 0.102 0.069 0.001 0.020 0.013 0.000
0.110 0.102 2.271 -0.039 0.095 0.279 -0.027 0.063
0.072 0.069 -0.039 2.300 -0.132 -0.027 0.294 -0.089
0.000 0.001 0.095 -0.132 2.458 0.063 -0.089 0.406
0.044 0.020 0.279 -0.027 0.063 0.039 -0.008 0.018
0.029 0.013 -0.027 0.294 -0.089 -0.008 0.044 -0.025
0.000 0.000 0.063 -0.089 0.406 0.018 -0.025 0.076
------------------------ 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 -41.62325 915.07545 -27.95724 19.88588 -80.60375 -598.68534
Hartree 735.28427 1366.78524 713.93107 -0.05010 -43.48969 -441.78009
E(xc) -204.40623 -203.57513 -204.13557 0.05833 -0.07847 -0.25688
Local -1286.13613 -2841.87717 -1258.38479 -17.26058 120.50033 1033.76154
n-local 15.87694 15.23178 16.73987 0.28583 -0.39361 0.06561
augment 8.16992 7.10846 6.77589 -0.15103 0.19209 0.06852
Kinetic 761.97551 730.68416 742.47073 -2.77623 4.00455 7.06537
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3259158 -3.0341392 -3.0269724 -0.0079041 0.1314451 0.2387256
in kB -5.3287070 -4.8612291 -4.8497466 -0.0126637 0.2105983 0.3824808
external PRESSURE = -5.0132275 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
-----------------------------------------------------------------------------------------------
-.287E+02 0.158E+03 0.641E+02 0.286E+02 -.171E+03 -.729E+02 0.134E+00 0.130E+02 0.885E+01 0.256E-03 -.678E-03 -.180E-03
-.320E+02 -.442E+02 0.124E+03 0.197E+02 0.407E+02 -.136E+03 0.124E+02 0.353E+01 0.117E+02 0.109E-03 -.131E-04 0.243E-03
0.414E+02 0.671E+02 -.137E+03 -.344E+02 -.706E+02 0.148E+03 -.696E+01 0.354E+01 -.114E+02 -.366E-03 -.234E-03 0.212E-03
0.235E+02 -.185E+03 -.216E+02 -.328E+01 0.209E+03 0.414E+02 -.199E+02 -.244E+02 -.192E+02 -.564E-03 0.397E-03 -.477E-03
0.951E+02 0.145E+03 -.209E+01 -.974E+02 -.148E+03 0.185E+01 0.248E+01 0.251E+01 0.547E-01 -.509E-03 0.751E-04 0.603E-03
-.156E+03 0.668E+02 0.242E+02 0.160E+03 -.678E+02 -.242E+02 -.372E+01 0.112E+01 -.446E-01 0.429E-03 -.288E-03 0.145E-04
0.913E+02 -.385E+02 -.141E+03 -.930E+02 0.401E+02 0.143E+03 0.176E+01 -.173E+01 -.247E+01 -.263E-03 -.916E-03 0.343E-03
-.453E+02 -.143E+03 0.401E+02 0.458E+02 0.146E+03 -.398E+02 -.431E+00 -.308E+01 -.281E+00 -.189E-04 0.476E-03 -.186E-04
0.323E+01 0.442E+02 -.242E+02 -.288E+01 -.469E+02 0.258E+02 -.370E+00 0.272E+01 -.165E+01 -.100E-03 -.132E-03 0.513E-04
0.431E+02 0.173E+02 0.274E+02 -.456E+02 -.175E+02 -.293E+02 0.244E+01 0.141E+00 0.197E+01 -.138E-03 -.576E-04 -.159E-05
-.304E+02 0.275E+02 0.350E+02 0.317E+02 -.292E+02 -.373E+02 -.134E+01 0.161E+01 0.239E+01 0.102E-03 -.139E-03 -.223E-04
-.422E+02 0.347E+01 -.293E+02 0.441E+02 -.312E+01 0.316E+02 -.196E+01 -.345E+00 -.237E+01 0.117E-03 -.423E-04 0.247E-04
0.477E+02 -.192E+01 -.186E+02 -.509E+02 0.169E+01 0.190E+02 0.312E+01 0.254E+00 -.459E+00 -.106E-03 -.347E-04 0.346E-04
-.106E+02 -.145E+02 -.470E+02 0.122E+02 0.153E+02 0.498E+02 -.154E+01 -.847E+00 -.273E+01 -.191E-04 0.189E-04 0.126E-03
0.241E+02 -.301E+02 0.156E+02 -.268E+02 0.314E+02 -.157E+02 0.276E+01 -.126E+01 0.127E+00 -.921E-04 0.157E-03 0.614E-05
-.228E+02 -.212E+02 0.328E+02 0.243E+02 0.220E+02 -.351E+02 -.155E+01 -.843E+00 0.249E+01 0.439E-04 0.128E-03 -.542E-04
-.268E+02 -.255E+02 -.240E+02 0.281E+02 0.264E+02 0.264E+02 -.142E+01 -.892E+00 -.257E+01 0.673E-05 0.101E-03 0.214E-04
0.374E+02 -.209E+02 0.885E+02 -.398E+02 0.210E+02 -.974E+02 0.219E+01 -.198E+00 0.841E+01 -.220E-03 0.495E-04 -.594E-03
-----------------------------------------------------------------------------------------------
0.120E+02 0.517E+01 0.716E+01 0.711E-14 0.711E-13 -.568E-13 -.120E+02 -.516E+01 -.715E+01 -.133E-02 -.113E-02 0.333E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58150 2.60665 4.81165 0.006007 0.008385 0.049907
5.45468 4.91216 3.73545 0.053875 -0.002009 0.034514
3.05840 3.64607 6.79936 0.000437 0.094122 0.140255
2.91444 6.31625 6.26242 0.230457 0.117696 0.530973
3.24652 2.41410 5.74910 0.116771 -0.096259 -0.184311
5.90099 3.44296 4.31991 0.075205 0.086762 -0.063361
2.50723 5.11179 7.30910 0.063784 -0.059124 -0.027731
5.63825 6.55391 3.73180 0.003132 -0.078944 0.026337
3.41399 1.15360 6.51934 -0.024907 0.015251 0.015312
2.08118 2.35307 4.82214 -0.051544 -0.011062 0.027035
6.53117 2.68418 3.20447 -0.042944 -0.014605 0.066322
6.84733 3.61644 5.46946 -0.101078 0.013328 -0.078944
1.03938 4.99179 7.51284 -0.075152 0.019906 -0.067378
3.20535 5.48794 8.55782 0.028765 -0.043262 0.072699
4.27130 7.16113 3.67559 0.078697 0.012690 -0.005872
6.40739 6.96941 2.50961 -0.069492 -0.040743 0.171184
6.34507 6.99190 4.98037 -0.042783 0.012796 -0.151184
2.65668 6.31183 5.34015 -0.249229 -0.034926 -0.555756
-----------------------------------------------------------------------------------
total drift: -0.004760 0.006971 0.012482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3938859375 eV
energy without entropy= -90.4186497389 energy(sigma->0) = -90.40214054
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.004 4.218
2 1.233 2.974 0.005 4.211
3 1.233 2.983 0.004 4.221
4 1.243 2.960 0.010 4.213
5 0.670 0.958 0.313 1.942
6 0.668 0.954 0.308 1.930
7 0.674 0.962 0.303 1.939
8 0.686 0.968 0.200 1.854
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.16 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.400
User time (sec): 158.544
System time (sec): 0.856
Elapsed time (sec): 159.543
Maximum memory used (kb): 893432.
Average memory used (kb): N/A
Minor page faults: 165309
Major page faults: 0
Voluntary context switches: 2542