iterations/neb0_image07_iter28_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 2024.09.29 21:46:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.224 0.484- 5 1.64 6 1.64
2 0.547 0.464 0.398- 6 1.63 8 1.64
3 0.332 0.362 0.669- 7 1.64 5 1.64
4 0.366 0.592 0.547- 7 1.66 8 1.67
5 0.333 0.229 0.574- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.316 0.440- 12 1.50 11 1.50 2 1.63 1 1.64
7 0.294 0.521 0.679- 14 1.47 13 1.49 3 1.64 4 1.66
8 0.500 0.613 0.449- 17 1.45 16 1.48 2 1.64 4 1.67
9 0.331 0.109 0.663- 5 1.49
10 0.216 0.231 0.481- 5 1.49
11 0.665 0.241 0.327- 6 1.50
12 0.695 0.327 0.554- 6 1.50
13 0.146 0.524 0.693- 7 1.49
14 0.342 0.561 0.812- 7 1.47
15 0.341 0.807 0.417- 18 0.75
16 0.508 0.680 0.317- 8 1.48
17 0.596 0.678 0.536- 8 1.45
18 0.330 0.793 0.490- 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)
0.469732780 0.224160920 0.483663420
0.546934150 0.464454250 0.398335620
0.331923810 0.362136560 0.669338350
0.365958190 0.591944260 0.546750080
0.332856800 0.229035020 0.574175490
0.598980670 0.315762490 0.439622950
0.294200840 0.521047490 0.678966490
0.500064040 0.613031380 0.449027950
0.331058020 0.109497000 0.663049730
0.215953200 0.231424600 0.481122570
0.665297210 0.240778330 0.327480420
0.695036720 0.326593780 0.554172560
0.146041370 0.523875170 0.692732580
0.342061580 0.560697990 0.812472740
0.340594370 0.807455810 0.417485480
0.507601220 0.679676210 0.316679110
0.596079070 0.678378180 0.535951310
0.329712110 0.792568530 0.490031160
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)
0.46973278 0.22416092 0.48366342
0.54693415 0.46445425 0.39833562
0.33192381 0.36213656 0.66933835
0.36595819 0.59194426 0.54675008
0.33285680 0.22903502 0.57417549
0.59898067 0.31576249 0.43962295
0.29420084 0.52104749 0.67896649
0.50006404 0.61303138 0.44902795
0.33105802 0.10949700 0.66304973
0.21595320 0.23142460 0.48112257
0.66529721 0.24077833 0.32748042
0.69503672 0.32659378 0.55417256
0.14604137 0.52387517 0.69273258
0.34206158 0.56069799 0.81247274
0.34059437 0.80745581 0.41748548
0.50760122 0.67967621 0.31667911
0.59607907 0.67837818 0.53595131
0.32971211 0.79256853 0.49003116
position of ions in cartesian coordinates (Angst):
4.69732780 2.24160920 4.83663420
5.46934150 4.64454250 3.98335620
3.31923810 3.62136560 6.69338350
3.65958190 5.91944260 5.46750080
3.32856800 2.29035020 5.74175490
5.98980670 3.15762490 4.39622950
2.94200840 5.21047490 6.78966490
5.00064040 6.13031380 4.49027950
3.31058020 1.09497000 6.63049730
2.15953200 2.31424600 4.81122570
6.65297210 2.40778330 3.27480420
6.95036720 3.26593780 5.54172560
1.46041370 5.23875170 6.92732580
3.42061580 5.60697990 8.12472740
3.40594370 8.07455810 4.17485480
5.07601220 6.79676210 3.16679110
5.96079070 6.78378180 5.35951310
3.29712110 7.92568530 4.90031160
--------------------------------------------------------------------------------------------------------
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 4065 (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) : 0.3742368E+03 (-0.1431554E+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 = 1126.93152392
-Hartree energ DENC = -2916.92821708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38087193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00684373
eigenvalues EBANDS = -268.86534727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.23680577 eV
energy without entropy = 374.24364950 energy(sigma->0) = 374.23908701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3706872E+03 (-0.3577444E+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 = 1126.93152392
-Hartree energ DENC = -2916.92821708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38087193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00447621
eigenvalues EBANDS = -639.56389080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.54958218 eV
energy without entropy = 3.54510597 energy(sigma->0) = 3.54809011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9972755E+02 (-0.9938546E+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 = 1126.93152392
-Hartree energ DENC = -2916.92821708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38087193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01737512
eigenvalues EBANDS = -739.30434081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.17796892 eV
energy without entropy = -96.19534404 energy(sigma->0) = -96.18376063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4407101E+01 (-0.4395341E+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 = 1126.93152392
-Hartree energ DENC = -2916.92821708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38087193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02413786
eigenvalues EBANDS = -743.71820438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.58506974 eV
energy without entropy = -100.60920760 energy(sigma->0) = -100.59311569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8533639E-01 (-0.8531090E-01)
number of electron 49.9999983 magnetization
augmentation part 2.7061656 magnetization
Broyden mixing:
rms(total) = 0.22767E+01 rms(broyden)= 0.22758E+01
rms(prec ) = 0.27830E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -2916.92821708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38087193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02368124
eigenvalues EBANDS = -743.80308415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.67040613 eV
energy without entropy = -100.69408737 energy(sigma->0) = -100.67829988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) : 0.8753036E+01 (-0.3061388E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1399869 magnetization
Broyden mixing:
rms(total) = 0.11911E+01 rms(broyden)= 0.11908E+01
rms(prec ) = 0.13254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
1.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3019.40058959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16718830
PAW double counting = 3156.21526323 -3094.60870424
entropy T*S EENTRO = 0.02316073
eigenvalues EBANDS = -637.88036416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.91737060 eV
energy without entropy = -91.94053133 energy(sigma->0) = -91.92509085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8904749E+00 (-0.1719709E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0491869 magnetization
Broyden mixing:
rms(total) = 0.48056E+00 rms(broyden)= 0.48049E+00
rms(prec ) = 0.58614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.1148 1.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3046.68463262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.34932283
PAW double counting = 4880.29515468 -4818.82421677
entropy T*S EENTRO = 0.01900547
eigenvalues EBANDS = -611.74820437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02689566 eV
energy without entropy = -91.04590113 energy(sigma->0) = -91.03323082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811213E+00 (-0.5639735E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0691835 magnetization
Broyden mixing:
rms(total) = 0.16610E+00 rms(broyden)= 0.16609E+00
rms(prec ) = 0.22734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.1709 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3062.45356230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61722285
PAW double counting = 5627.73202019 -5566.27054489
entropy T*S EENTRO = 0.01642454
eigenvalues EBANDS = -596.85400990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64577438 eV
energy without entropy = -90.66219893 energy(sigma->0) = -90.65124923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8770890E-01 (-0.1326908E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0711051 magnetization
Broyden mixing:
rms(total) = 0.43553E-01 rms(broyden)= 0.43530E-01
rms(prec ) = 0.88557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.4190 1.0924 1.0924 1.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3078.62107101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61452547
PAW double counting = 5925.81825673 -5864.41321969
entropy T*S EENTRO = 0.01596732
eigenvalues EBANDS = -581.53919943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55806548 eV
energy without entropy = -90.57403281 energy(sigma->0) = -90.56338792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1067408E-01 (-0.4200964E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0616758 magnetization
Broyden mixing:
rms(total) = 0.29653E-01 rms(broyden)= 0.29642E-01
rms(prec ) = 0.54424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
2.5117 2.5117 0.9537 1.1577 1.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3088.37048087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99827159
PAW double counting = 5947.94974924 -5886.55918100
entropy T*S EENTRO = 0.01603860
eigenvalues EBANDS = -572.14846407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54739140 eV
energy without entropy = -90.56343000 energy(sigma->0) = -90.55273760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4760981E-02 (-0.1209678E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0686549 magnetization
Broyden mixing:
rms(total) = 0.16443E-01 rms(broyden)= 0.16435E-01
rms(prec ) = 0.31327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6056
2.6552 2.3462 0.9308 1.1440 1.1440 1.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3090.38491296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92315994
PAW double counting = 5857.37273657 -5795.93399986
entropy T*S EENTRO = 0.01580579
eigenvalues EBANDS = -570.11161699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55215238 eV
energy without entropy = -90.56795817 energy(sigma->0) = -90.55742098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2197489E-02 (-0.2019202E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0680408 magnetization
Broyden mixing:
rms(total) = 0.11310E-01 rms(broyden)= 0.11310E-01
rms(prec ) = 0.21074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8080
3.6903 2.5336 2.1180 1.1554 1.1554 0.9344 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3092.84020608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01110573
PAW double counting = 5877.16933504 -5815.73088796
entropy T*S EENTRO = 0.01566045
eigenvalues EBANDS = -567.74603218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55434987 eV
energy without entropy = -90.57001032 energy(sigma->0) = -90.55957002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4907397E-02 (-0.3155844E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0644303 magnetization
Broyden mixing:
rms(total) = 0.65397E-02 rms(broyden)= 0.65340E-02
rms(prec ) = 0.10629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
3.8505 2.4464 2.2789 0.9562 1.1223 1.1223 1.0275 1.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3095.29339578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05936138
PAW double counting = 5887.83250268 -5826.39390564
entropy T*S EENTRO = 0.01554303
eigenvalues EBANDS = -565.34603806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55925727 eV
energy without entropy = -90.57480030 energy(sigma->0) = -90.56443828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1881720E-02 (-0.4260753E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0655276 magnetization
Broyden mixing:
rms(total) = 0.30026E-02 rms(broyden)= 0.30017E-02
rms(prec ) = 0.63818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9682
5.5768 2.6849 2.4565 1.5864 0.9404 1.1045 1.1045 1.1300 1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3095.40083129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04993464
PAW double counting = 5883.32035039 -5821.87955688
entropy T*S EENTRO = 0.01555465
eigenvalues EBANDS = -565.23326562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56113899 eV
energy without entropy = -90.57669364 energy(sigma->0) = -90.56632387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3299875E-02 (-0.7324578E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0661237 magnetization
Broyden mixing:
rms(total) = 0.33814E-02 rms(broyden)= 0.33793E-02
rms(prec ) = 0.48656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
5.8432 2.7245 2.3490 1.7242 1.0724 1.0724 0.9370 0.9370 0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3095.68745227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04374073
PAW double counting = 5882.24372223 -5820.80453905
entropy T*S EENTRO = 0.01558225
eigenvalues EBANDS = -564.94216787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56443886 eV
energy without entropy = -90.58002111 energy(sigma->0) = -90.56963294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2977244E-03 (-0.5109096E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0659207 magnetization
Broyden mixing:
rms(total) = 0.21279E-02 rms(broyden)= 0.21277E-02
rms(prec ) = 0.33366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
6.1915 2.7276 2.4956 1.8040 1.1194 1.1194 0.9118 1.0187 1.0187 1.0476
1.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3095.69704797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04286557
PAW double counting = 5881.98618169 -5820.54677017
entropy T*S EENTRO = 0.01555372
eigenvalues EBANDS = -564.93219455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56473659 eV
energy without entropy = -90.58029031 energy(sigma->0) = -90.56992116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 707
total energy-change (2. order) :-0.8711663E-03 (-0.2148073E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0657141 magnetization
Broyden mixing:
rms(total) = 0.14735E-02 rms(broyden)= 0.14711E-02
rms(prec ) = 0.21508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9526
6.9234 3.2705 2.5516 2.0722 1.0711 1.0711 1.3606 1.1233 1.1233 0.9282
0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3095.69831774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04180937
PAW double counting = 5883.54620675 -5822.10640869
entropy T*S EENTRO = 0.01550614
eigenvalues EBANDS = -564.93107871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56560775 eV
energy without entropy = -90.58111389 energy(sigma->0) = -90.57077647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.3996468E-03 (-0.3915911E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0657535 magnetization
Broyden mixing:
rms(total) = 0.13262E-02 rms(broyden)= 0.13261E-02
rms(prec ) = 0.17295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0103
7.4012 3.8931 2.6517 2.2698 1.7208 1.0178 1.0178 1.1025 1.1025 1.0626
1.0626 0.9003 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3095.64873203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03856147
PAW double counting = 5882.69069376 -5821.25062967
entropy T*S EENTRO = 0.01551841
eigenvalues EBANDS = -564.97809447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56600740 eV
energy without entropy = -90.58152581 energy(sigma->0) = -90.57118020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1468917E-03 (-0.1801610E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0657333 magnetization
Broyden mixing:
rms(total) = 0.70095E-03 rms(broyden)= 0.70078E-03
rms(prec ) = 0.92248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0004
7.5029 4.1984 2.5727 2.3466 1.8388 1.1018 1.1018 1.0867 1.0867 1.1160
1.1160 0.9217 1.0075 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3095.63251747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03810969
PAW double counting = 5882.74598442 -5821.30591071
entropy T*S EENTRO = 0.01552721
eigenvalues EBANDS = -564.99402255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56615429 eV
energy without entropy = -90.58168150 energy(sigma->0) = -90.57133003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.5881892E-04 (-0.2321524E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0657512 magnetization
Broyden mixing:
rms(total) = 0.49977E-03 rms(broyden)= 0.49890E-03
rms(prec ) = 0.64924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0191
7.6928 4.3910 2.6282 2.6282 1.6902 1.6902 1.0927 1.0927 1.1399 1.1399
1.1705 1.1705 0.9346 0.9346 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3095.62415607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03800911
PAW double counting = 5882.64563064 -5821.20591007
entropy T*S EENTRO = 0.01554077
eigenvalues EBANDS = -565.00200262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56621311 eV
energy without entropy = -90.58175388 energy(sigma->0) = -90.57139337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2942952E-04 (-0.5442881E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0657721 magnetization
Broyden mixing:
rms(total) = 0.41629E-03 rms(broyden)= 0.41626E-03
rms(prec ) = 0.52091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0045
7.8096 4.7471 2.7785 2.6716 1.7757 1.7757 1.1244 1.1244 1.1735 1.1735
1.1498 1.1498 0.9291 0.9291 0.9096 0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3095.62235834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03779978
PAW double counting = 5882.41339079 -5820.97370726
entropy T*S EENTRO = 0.01553369
eigenvalues EBANDS = -565.00357631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56624254 eV
energy without entropy = -90.58177623 energy(sigma->0) = -90.57142043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6277217E-05 (-0.2461150E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0657721 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1126.93152392
-Hartree energ DENC = -3095.62702295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03808050
PAW double counting = 5882.55865513 -5821.11897295
entropy T*S EENTRO = 0.01553001
eigenvalues EBANDS = -564.99919367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56624882 eV
energy without entropy = -90.58177883 energy(sigma->0) = -90.57142549
--------------------------------------------------------------------------------------------------------
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 -79.5269 2 -79.7003 3 -79.5627 4 -79.7996 5 -93.0031
6 -93.0440 7 -93.2335 8 -93.3045 9 -39.5689 10 -39.5547
11 -39.5626 12 -39.4794 13 -39.7616 14 -39.7510 15 -40.6126
16 -39.8454 17 -39.8164 18 -40.7332
E-fermi : -5.6688 XC(G=0): -2.5781 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3131 2.00000
2 -23.7792 2.00000
3 -23.7002 2.00000
4 -23.1438 2.00000
5 -14.3011 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
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-16.727 20.523 0.057 0.029 -0.005 -0.072 -0.036 0.006
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-0.023 0.029 0.012 -10.220 0.061 -0.016 12.620 -0.082
0.004 -0.005 -0.038 0.061 -10.309 0.051 -0.082 12.739
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total augmentation occupancy for first ion, spin component: 1
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0.159 0.146 2.276 -0.025 0.074 0.283 -0.017 0.052
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-0.006 -0.003 0.052 -0.085 0.408 0.015 -0.024 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 38.21017 1262.10901 -173.38980 -78.90189 -38.87368 -747.68551
Hartree 766.18690 1707.84652 621.60463 -57.06012 -34.86778 -486.71701
E(xc) -204.78305 -204.12725 -204.86280 -0.15095 -0.10396 -0.62306
Local -1385.36961 -3530.76945 -1031.96940 133.75984 72.74937 1212.71978
n-local 13.91614 13.78994 15.77074 1.02391 1.20545 -1.06685
augment 7.76190 7.17858 7.71857 -0.03659 -0.16308 0.84109
Kinetic 753.62608 737.91977 752.88510 0.12856 0.11995 25.67503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9184083 1.4801580 -4.7099041 -1.2372473 0.0662625 3.1434746
in kB -4.6758077 2.3714757 -7.5461016 -1.9822895 0.1061642 5.0364037
external PRESSURE = -3.2834779 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
-----------------------------------------------------------------------------------------------
-.360E+02 0.200E+03 0.679E+02 0.376E+02 -.218E+03 -.771E+02 -.160E+01 0.183E+02 0.927E+01 0.139E-03 0.950E-04 0.326E-03
-.108E+03 -.387E+02 0.174E+03 0.106E+03 0.400E+02 -.193E+03 0.187E+01 -.147E+01 0.188E+02 0.199E-03 0.293E-03 0.413E-03
0.622E+02 0.671E+02 -.188E+03 -.549E+02 -.721E+02 0.205E+03 -.718E+01 0.455E+01 -.170E+02 0.705E-04 0.616E-04 0.488E-03
0.946E+02 -.152E+03 0.145E+01 -.105E+03 0.160E+03 -.778E+01 0.962E+01 -.808E+01 0.653E+01 0.234E-03 0.862E-04 0.389E-03
0.120E+03 0.145E+03 -.157E+02 -.123E+03 -.147E+03 0.156E+02 0.223E+01 0.151E+01 0.723E-02 -.228E-03 0.323E-03 0.568E-03
-.177E+03 0.740E+02 0.427E+02 0.180E+03 -.751E+02 -.415E+02 -.253E+01 0.402E+00 -.102E+01 0.319E-03 0.319E-04 -.232E-04
0.111E+03 -.965E+02 -.133E+03 -.113E+03 0.941E+02 0.139E+03 0.224E+01 0.193E+01 -.540E+01 -.182E-03 -.651E-03 0.705E-03
-.684E+02 -.156E+03 0.595E+02 0.751E+02 0.158E+03 -.602E+02 -.693E+01 -.234E+01 0.922E+00 0.577E-03 0.320E-03 -.253E-03
0.105E+02 0.418E+02 -.295E+02 -.106E+02 -.443E+02 0.313E+02 0.279E-01 0.254E+01 -.190E+01 -.378E-04 -.378E-04 0.440E-04
0.463E+02 0.155E+02 0.267E+02 -.487E+02 -.155E+02 -.286E+02 0.243E+01 -.414E-01 0.196E+01 -.463E-04 -.242E-05 0.420E-04
-.324E+02 0.256E+02 0.364E+02 0.336E+02 -.268E+02 -.386E+02 -.138E+01 0.161E+01 0.228E+01 0.584E-04 -.349E-04 -.492E-04
-.461E+02 0.619E+01 -.288E+02 0.480E+02 -.594E+01 0.311E+02 -.199E+01 -.196E+00 -.235E+01 0.310E-04 0.225E-04 0.275E-04
0.507E+02 -.104E+02 -.162E+02 -.539E+02 0.108E+02 0.160E+02 0.313E+01 0.576E-01 -.443E+00 0.547E-05 -.338E-04 0.883E-04
-.364E+01 -.201E+02 -.504E+02 0.507E+01 0.214E+02 0.535E+02 -.976E+00 -.758E+00 -.302E+01 -.257E-04 -.186E-04 0.485E-05
0.101E+02 -.254E+02 0.329E+02 -.954E+01 0.269E+02 -.380E+02 -.647E+00 -.105E+01 0.496E+01 0.507E-04 0.632E-04 0.711E-05
-.856E+01 -.313E+02 0.443E+02 0.814E+01 0.330E+02 -.471E+02 -.372E+00 -.133E+01 0.290E+01 0.461E-04 0.598E-04 -.147E-05
-.406E+02 -.334E+02 -.206E+02 0.434E+02 0.352E+02 0.231E+02 -.222E+01 -.154E+01 -.202E+01 -.114E-04 0.969E-05 -.212E-04
0.181E+02 -.260E+02 -.126E+02 -.190E+02 0.253E+02 0.175E+02 0.854E+00 0.103E+01 -.500E+01 0.356E-04 0.113E-03 0.985E-05
-----------------------------------------------------------------------------------------------
0.343E+01 -.151E+02 -.950E+01 -.355E-13 0.782E-13 -.426E-13 -.342E+01 0.152E+02 0.949E+01 0.123E-02 0.700E-03 0.276E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69733 2.24161 4.83663 0.030492 -0.113658 0.009662
5.46934 4.64454 3.98336 0.272762 -0.173526 -0.124094
3.31924 3.62137 6.69338 0.049625 -0.439888 0.109211
3.65958 5.91944 5.46750 -0.344337 -0.013387 0.203410
3.32857 2.29035 5.74175 -0.012550 -0.178937 -0.052874
5.98981 3.15762 4.39623 0.241409 -0.687927 0.236476
2.94201 5.21047 6.78966 0.255305 -0.542526 -0.281715
5.00064 6.13031 4.49028 -0.145944 -0.620748 0.190194
3.31058 1.09497 6.63050 -0.014445 0.031629 -0.054755
2.15953 2.31425 4.81123 0.020895 -0.013306 0.057425
6.65297 2.40778 3.27480 -0.191501 0.376088 0.050723
6.95037 3.26594 5.54173 -0.088033 0.051225 -0.050126
1.46041 5.23875 6.92733 -0.092174 0.457082 -0.620840
3.42062 5.60698 8.12473 0.461778 0.506507 0.008681
3.40594 8.07456 4.17485 -0.077730 0.438233 -0.182663
5.07601 6.79676 3.16679 -0.793522 0.341910 0.089520
5.96079 6.78378 5.35951 0.556571 0.265771 0.448323
3.29712 7.92569 4.90031 -0.128599 0.315458 -0.036558
-----------------------------------------------------------------------------------
total drift: 0.010272 0.011154 -0.011270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5662488160 eV
energy without entropy= -90.5817788287 energy(sigma->0) = -90.57142549
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.216
2 1.237 2.983 0.005 4.225
3 1.236 2.982 0.005 4.224
4 1.232 2.965 0.004 4.201
5 0.672 0.960 0.310 1.942
6 0.670 0.959 0.310 1.939
7 0.670 0.953 0.302 1.925
8 0.673 0.950 0.301 1.923
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.160 0.001 0.000 0.161
16 0.152 0.001 0.000 0.152
17 0.157 0.001 0.000 0.158
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
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): 159.494
User time (sec): 158.658
System time (sec): 0.836
Elapsed time (sec): 159.669
Maximum memory used (kb): 893780.
Average memory used (kb): N/A
Minor page faults: 115189
Major page faults: 0
Voluntary context switches: 2789