./iterations/neb0_image08_iter283_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 09:42:55
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 0.474 0.213 0.494- 5 1.64 6 1.64
2 0.584 0.453 0.430- 6 1.64 8 1.64
3 0.317 0.353 0.666- 5 1.64 7 1.64
4 0.361 0.577 0.520- 8 1.65 7 1.65
5 0.334 0.215 0.579- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.612 0.293 0.453- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.297 0.516 0.659- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.506 0.596 0.444- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.336 0.104 0.677- 5 1.48
10 0.223 0.203 0.482- 5 1.48
11 0.663 0.238 0.327- 6 1.48
12 0.710 0.279 0.564- 6 1.48
13 0.152 0.549 0.660- 7 1.49
14 0.368 0.576 0.775- 7 1.49
15 0.317 0.915 0.472- 18 0.75
16 0.477 0.650 0.308- 8 1.49
17 0.593 0.689 0.522- 8 1.49
18 0.288 0.853 0.501- 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)
0.474065400 0.213183060 0.493701130
0.584389900 0.452943160 0.429554980
0.316738930 0.353340730 0.665624170
0.361431340 0.577395800 0.520385890
0.333978540 0.214749230 0.579180270
0.611731100 0.293262300 0.453349900
0.296794310 0.516329890 0.658915550
0.505841320 0.596282160 0.443846950
0.335626290 0.103558370 0.676727050
0.222601840 0.203318650 0.481924810
0.663232360 0.237571240 0.326525850
0.709624240 0.278592030 0.563658190
0.151673830 0.548806490 0.659598170
0.367610450 0.575724640 0.775248660
0.317332580 0.915282020 0.471854250
0.476942080 0.650162410 0.308132480
0.592735950 0.689241540 0.521596210
0.287735690 0.852774140 0.501233250
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)
0.47406540 0.21318306 0.49370113
0.58438990 0.45294316 0.42955498
0.31673893 0.35334073 0.66562417
0.36143134 0.57739580 0.52038589
0.33397854 0.21474923 0.57918027
0.61173110 0.29326230 0.45334990
0.29679431 0.51632989 0.65891555
0.50584132 0.59628216 0.44384695
0.33562629 0.10355837 0.67672705
0.22260184 0.20331865 0.48192481
0.66323236 0.23757124 0.32652585
0.70962424 0.27859203 0.56365819
0.15167383 0.54880649 0.65959817
0.36761045 0.57572464 0.77524866
0.31733258 0.91528202 0.47185425
0.47694208 0.65016241 0.30813248
0.59273595 0.68924154 0.52159621
0.28773569 0.85277414 0.50123325
position of ions in cartesian coordinates (Angst):
4.74065400 2.13183060 4.93701130
5.84389900 4.52943160 4.29554980
3.16738930 3.53340730 6.65624170
3.61431340 5.77395800 5.20385890
3.33978540 2.14749230 5.79180270
6.11731100 2.93262300 4.53349900
2.96794310 5.16329890 6.58915550
5.05841320 5.96282160 4.43846950
3.35626290 1.03558370 6.76727050
2.22601840 2.03318650 4.81924810
6.63232360 2.37571240 3.26525850
7.09624240 2.78592030 5.63658190
1.51673830 5.48806490 6.59598170
3.67610450 5.75724640 7.75248660
3.17332580 9.15282020 4.71854250
4.76942080 6.50162410 3.08132480
5.92735950 6.89241540 5.21596210
2.87735690 8.52774140 5.01233250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3748594E+03 (-0.1428757E+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 = 1083.16265391
-Hartree energ DENC = -2873.68345573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12363883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00282600
eigenvalues EBANDS = -267.47111727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.85936374 eV
energy without entropy = 374.85653774 energy(sigma->0) = 374.85842174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3705683E+03 (-0.3582574E+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 = 1083.16265391
-Hartree energ DENC = -2873.68345573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12363883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00390965
eigenvalues EBANDS = -638.04053263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.29103202 eV
energy without entropy = 4.28712237 energy(sigma->0) = 4.28972880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1006472E+03 (-0.1003151E+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 = 1083.16265391
-Hartree energ DENC = -2873.68345573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12363883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01369966
eigenvalues EBANDS = -738.69751622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.35616156 eV
energy without entropy = -96.36986122 energy(sigma->0) = -96.36072811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4890956E+01 (-0.4879610E+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 = 1083.16265391
-Hartree energ DENC = -2873.68345573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12363883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01685594
eigenvalues EBANDS = -743.59162876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24711782 eV
energy without entropy = -101.26397375 energy(sigma->0) = -101.25273646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9674434E-01 (-0.9670477E-01)
number of electron 49.9999940 magnetization
augmentation part 2.7021190 magnetization
Broyden mixing:
rms(total) = 0.22757E+01 rms(broyden)= 0.22748E+01
rms(prec ) = 0.27781E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -2873.68345573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12363883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01659933
eigenvalues EBANDS = -743.68811649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34386216 eV
energy without entropy = -101.36046149 energy(sigma->0) = -101.34939527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8681577E+01 (-0.3077120E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1352957 magnetization
Broyden mixing:
rms(total) = 0.11923E+01 rms(broyden)= 0.11920E+01
rms(prec ) = 0.13247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
1.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -2975.56476632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96819524
PAW double counting = 3165.29401599 -3103.69251156
entropy T*S EENTRO = 0.01789943
eigenvalues EBANDS = -638.48292307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66228518 eV
energy without entropy = -92.68018461 energy(sigma->0) = -92.66825166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8750329E+00 (-0.1707624E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0490002 magnetization
Broyden mixing:
rms(total) = 0.47997E+00 rms(broyden)= 0.47990E+00
rms(prec ) = 0.58326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
1.1129 1.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3002.09690126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16809349
PAW double counting = 4897.89375644 -4836.42591138
entropy T*S EENTRO = 0.01547254
eigenvalues EBANDS = -613.13956725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78725230 eV
energy without entropy = -91.80272484 energy(sigma->0) = -91.79240981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3751744E+00 (-0.5487399E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0674232 magnetization
Broyden mixing:
rms(total) = 0.16119E+00 rms(broyden)= 0.16118E+00
rms(prec ) = 0.21956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1901 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3017.73632829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48058684
PAW double counting = 5681.21741914 -5619.76390409
entropy T*S EENTRO = 0.01383083
eigenvalues EBANDS = -598.42148742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41207787 eV
energy without entropy = -91.42590870 energy(sigma->0) = -91.41668815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7966497E-01 (-0.1292904E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0701160 magnetization
Broyden mixing:
rms(total) = 0.42102E-01 rms(broyden)= 0.42082E-01
rms(prec ) = 0.84745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
2.4466 1.1009 1.1009 1.6775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3033.28016713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47167036
PAW double counting = 5977.90991248 -5916.50972361
entropy T*S EENTRO = 0.01366902
eigenvalues EBANDS = -583.73557911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33241290 eV
energy without entropy = -91.34608191 energy(sigma->0) = -91.33696924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8410309E-02 (-0.4500872E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0591943 magnetization
Broyden mixing:
rms(total) = 0.30530E-01 rms(broyden)= 0.30519E-01
rms(prec ) = 0.53171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
2.5079 2.5079 0.9523 1.1678 1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3043.24214957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86760019
PAW double counting = 5994.98651024 -5933.60243140
entropy T*S EENTRO = 0.01400024
eigenvalues EBANDS = -574.14533740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32400259 eV
energy without entropy = -91.33800283 energy(sigma->0) = -91.32866933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4796462E-02 (-0.1441872E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0671984 magnetization
Broyden mixing:
rms(total) = 0.15623E-01 rms(broyden)= 0.15614E-01
rms(prec ) = 0.30239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6800
2.8396 2.0017 2.0017 0.9378 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3044.39468069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76265815
PAW double counting = 5907.52903355 -5846.09540340
entropy T*S EENTRO = 0.01401034
eigenvalues EBANDS = -572.94222212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32879905 eV
energy without entropy = -91.34280939 energy(sigma->0) = -91.33346916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2936689E-02 (-0.2876464E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0671521 magnetization
Broyden mixing:
rms(total) = 0.11115E-01 rms(broyden)= 0.11114E-01
rms(prec ) = 0.19073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8299
3.8112 2.5225 2.1597 1.1680 1.1680 0.9322 1.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3047.43404034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87046995
PAW double counting = 5932.04354707 -5870.60912746
entropy T*S EENTRO = 0.01397992
eigenvalues EBANDS = -570.01436998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33173574 eV
energy without entropy = -91.34571566 energy(sigma->0) = -91.33639571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3775830E-02 (-0.2596632E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0633772 magnetization
Broyden mixing:
rms(total) = 0.55568E-02 rms(broyden)= 0.55510E-02
rms(prec ) = 0.93611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8356
4.2137 2.3977 2.3158 1.4251 0.9534 1.0745 1.1522 1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3049.35643028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90126837
PAW double counting = 5936.52292566 -5875.09233846
entropy T*S EENTRO = 0.01405078
eigenvalues EBANDS = -568.12279275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33551157 eV
energy without entropy = -91.34956234 energy(sigma->0) = -91.34019516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3232838E-02 (-0.8788390E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0651695 magnetization
Broyden mixing:
rms(total) = 0.27371E-02 rms(broyden)= 0.27345E-02
rms(prec ) = 0.49467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9736
5.7248 2.6859 2.4116 1.7477 1.1141 1.1141 0.9160 1.0241 1.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3049.49345432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88401139
PAW double counting = 5934.08387622 -5872.64989139
entropy T*S EENTRO = 0.01411418
eigenvalues EBANDS = -567.97520559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33874441 eV
energy without entropy = -91.35285858 energy(sigma->0) = -91.34344913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1390653E-02 (-0.1795093E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0646637 magnetization
Broyden mixing:
rms(total) = 0.20128E-02 rms(broyden)= 0.20122E-02
rms(prec ) = 0.33406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
6.0290 2.7404 2.1025 2.1025 1.1419 1.1419 0.9449 0.9449 1.0653 1.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3049.75220832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89046816
PAW double counting = 5937.24966540 -5875.81839596
entropy T*S EENTRO = 0.01411122
eigenvalues EBANDS = -567.72158066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34013506 eV
energy without entropy = -91.35424627 energy(sigma->0) = -91.34483880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.9373417E-03 (-0.1431902E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0648773 magnetization
Broyden mixing:
rms(total) = 0.11080E-02 rms(broyden)= 0.11067E-02
rms(prec ) = 0.19694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0223
6.9036 3.2268 2.5160 2.0270 1.2870 1.1555 1.1555 0.9522 0.9522 1.0349
1.0349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3049.65085069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88178701
PAW double counting = 5933.49345424 -5872.06052909
entropy T*S EENTRO = 0.01407032
eigenvalues EBANDS = -567.81680930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34107240 eV
energy without entropy = -91.35514272 energy(sigma->0) = -91.34576251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5284580E-03 (-0.4660798E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0647260 magnetization
Broyden mixing:
rms(total) = 0.11362E-02 rms(broyden)= 0.11360E-02
rms(prec ) = 0.15328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9652
7.0509 3.3345 2.5302 2.0797 1.6222 1.1443 1.1443 0.9704 0.9704 0.9419
0.9419 0.8521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3049.68417143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88352687
PAW double counting = 5935.02545266 -5873.59311826
entropy T*S EENTRO = 0.01407687
eigenvalues EBANDS = -567.78517267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34160086 eV
energy without entropy = -91.35567772 energy(sigma->0) = -91.34629315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1365618E-03 (-0.1242496E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0647557 magnetization
Broyden mixing:
rms(total) = 0.61546E-03 rms(broyden)= 0.61532E-03
rms(prec ) = 0.86626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0857
7.4680 4.1684 2.5650 2.5650 1.7777 1.0965 1.0965 1.1617 1.1617 1.1541
1.0133 0.9435 0.9435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3049.65796356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88219995
PAW double counting = 5933.96103679 -5872.52839524
entropy T*S EENTRO = 0.01408831
eigenvalues EBANDS = -567.81050878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34173742 eV
energy without entropy = -91.35582573 energy(sigma->0) = -91.34643352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.1540701E-03 (-0.2794539E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0646874 magnetization
Broyden mixing:
rms(total) = 0.46107E-03 rms(broyden)= 0.46052E-03
rms(prec ) = 0.59940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0357
7.5818 4.4426 2.5853 2.5286 1.8579 1.0970 1.0970 1.1632 1.1632 1.2129
0.9940 0.9532 0.9116 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3049.63815992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88150923
PAW double counting = 5933.46528946 -5872.03266534
entropy T*S EENTRO = 0.01409841
eigenvalues EBANDS = -567.82976844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34189149 eV
energy without entropy = -91.35598990 energy(sigma->0) = -91.34659096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1395795E-04 (-0.1987097E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0646546 magnetization
Broyden mixing:
rms(total) = 0.27358E-03 rms(broyden)= 0.27355E-03
rms(prec ) = 0.36464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0403
7.7195 4.5832 2.6028 2.6028 1.9401 1.2811 1.2811 1.1776 1.1776 1.1653
1.1653 1.0922 0.9128 0.9518 0.9518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3049.64986306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88226955
PAW double counting = 5933.87764807 -5872.44515539
entropy T*S EENTRO = 0.01409207
eigenvalues EBANDS = -567.81870178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34190545 eV
energy without entropy = -91.35599752 energy(sigma->0) = -91.34660280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.1965849E-04 (-0.5726769E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0645910 magnetization
Broyden mixing:
rms(total) = 0.26144E-03 rms(broyden)= 0.26103E-03
rms(prec ) = 0.33712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0359
7.8697 4.8672 2.9115 2.5338 1.9744 1.9744 1.2049 1.2049 1.1198 1.1198
1.0327 1.0327 0.9506 0.9506 0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3049.65668091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88271988
PAW double counting = 5933.90992573 -5872.47755261
entropy T*S EENTRO = 0.01408390
eigenvalues EBANDS = -567.81222620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34192511 eV
energy without entropy = -91.35600900 energy(sigma->0) = -91.34661974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.5012441E-05 (-0.1117165E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0645910 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16265391
-Hartree energ DENC = -3049.65313378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88247050
PAW double counting = 5933.82969008 -5872.39726757
entropy T*S EENTRO = 0.01408731
eigenvalues EBANDS = -567.81558177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34193012 eV
energy without entropy = -91.35601743 energy(sigma->0) = -91.34662589
--------------------------------------------------------------------------------------------------------
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 -79.7284 2 -79.7409 3 -79.7469 4 -79.7618 5 -93.1251
6 -93.1362 7 -93.1784 8 -93.1643 9 -39.6842 10 -39.6657
11 -39.6978 12 -39.6511 13 -39.7441 14 -39.7091 15 -40.4359
16 -39.6556 17 -39.6403 18 -40.4406
E-fermi : -5.6949 XC(G=0): -2.5911 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3505 2.00000
2 -23.8344 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
13.686 -16.770 -0.039 -0.022 0.001 0.049 0.028 -0.002
-16.770 20.579 0.049 0.028 -0.002 -0.062 -0.035 0.002
-0.039 0.049 -10.254 0.009 -0.036 12.667 -0.012 0.049
-0.022 0.028 0.009 -10.256 0.061 -0.012 12.670 -0.082
0.001 -0.002 -0.036 0.061 -10.359 0.049 -0.082 12.808
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0.028 -0.035 -0.012 12.670 -0.082 0.017 -15.572 0.110
-0.002 0.002 0.049 -0.082 12.808 -0.065 0.110 -15.757
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.136 0.075 -0.006 0.055 0.030 -0.002
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-0.002 -0.001 0.050 -0.082 0.422 0.014 -0.023 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 251.39448 1269.50078 -437.73469 -72.91488 -78.40319 -691.04999
Hartree 922.20043 1707.35570 420.09088 -53.47849 -49.94275 -448.38015
E(xc) -204.61638 -203.98021 -205.03206 0.00745 -0.11248 -0.59758
Local -1750.58684 -3532.24340 -575.87341 126.84201 123.88573 1116.16936
n-local 15.06987 13.60838 15.72565 -0.21581 0.18432 0.67739
augment 7.54075 6.97489 8.06206 0.04256 0.10203 0.74856
Kinetic 748.74944 728.74220 764.70352 -0.27557 4.41794 22.38676
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7151903 -2.5086171 -2.5250111 0.0072680 0.1316054 -0.0456441
in kB -4.3502164 -4.0192495 -4.0455155 0.0116446 0.2108551 -0.0731299
external PRESSURE = -4.1383271 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.183E+03 0.638E+02 0.349E+02 -.199E+03 -.727E+02 -.465E+00 0.159E+02 0.894E+01 0.489E-04 -.353E-03 -.247E-03
-.163E+03 -.520E+02 0.107E+03 0.173E+03 0.554E+02 -.115E+03 -.103E+02 -.329E+01 0.775E+01 0.106E-03 0.161E-03 -.250E-03
0.930E+02 0.520E+02 -.184E+03 -.925E+02 -.570E+02 0.203E+03 -.513E+00 0.507E+01 -.184E+02 -.160E-03 0.947E-04 -.467E-04
0.112E+03 -.147E+03 0.527E+02 -.128E+03 0.155E+03 -.648E+02 0.155E+02 -.820E+01 0.121E+02 0.190E-03 0.271E-03 0.384E-04
0.110E+03 0.140E+03 -.209E+02 -.113E+03 -.142E+03 0.209E+02 0.260E+01 0.251E+01 -.335E-02 0.263E-03 -.472E-03 -.369E-03
-.164E+03 0.843E+02 0.410E+02 0.167E+03 -.858E+02 -.411E+02 -.351E+01 0.154E+01 0.195E+00 -.390E-03 0.563E-03 -.112E-03
0.102E+03 -.945E+02 -.132E+03 -.103E+03 0.966E+02 0.134E+03 0.106E+01 -.205E+01 -.230E+01 -.203E-04 0.520E-03 0.138E-03
-.688E+02 -.152E+03 0.760E+02 0.699E+02 0.155E+03 -.769E+02 -.103E+01 -.324E+01 0.810E+00 0.357E-03 -.541E-03 -.119E-03
0.872E+01 0.395E+02 -.338E+02 -.867E+01 -.420E+02 0.360E+02 -.342E-01 0.244E+01 -.215E+01 -.577E-05 -.698E-04 -.916E-05
0.442E+02 0.174E+02 0.278E+02 -.467E+02 -.176E+02 -.300E+02 0.240E+01 0.247E+00 0.210E+01 0.230E-04 -.295E-04 -.100E-05
-.287E+02 0.233E+02 0.419E+02 0.299E+02 -.246E+02 -.448E+02 -.114E+01 0.121E+01 0.280E+01 -.226E-04 0.124E-04 -.236E-04
-.441E+02 0.129E+02 -.287E+02 0.463E+02 -.133E+02 0.312E+02 -.212E+01 0.317E+00 -.238E+01 -.213E-04 0.326E-04 0.149E-06
0.497E+02 -.172E+02 -.125E+02 -.528E+02 0.179E+02 0.125E+02 0.312E+01 -.696E+00 -.201E-01 0.163E-04 0.214E-04 0.578E-04
-.997E+01 -.252E+02 -.483E+02 0.115E+02 0.265E+02 0.509E+02 -.152E+01 -.128E+01 -.250E+01 -.728E-05 0.565E-04 0.324E-04
0.144E+01 -.141E+02 0.145E+02 0.534E+00 0.183E+02 -.165E+02 -.198E+01 -.417E+01 0.198E+01 0.399E-04 -.201E-04 0.336E-04
0.176E+01 -.267E+02 0.477E+02 -.237E+01 0.279E+02 -.505E+02 0.623E+00 -.116E+01 0.291E+01 0.369E-04 0.412E-06 -.498E-05
-.340E+02 -.377E+02 -.158E+02 0.358E+02 0.396E+02 0.174E+02 -.184E+01 -.197E+01 -.163E+01 -.540E-04 -.204E-04 -.314E-04
0.200E+02 0.695E+01 -.430E+01 -.220E+02 -.111E+02 0.624E+01 0.200E+01 0.421E+01 -.197E+01 0.715E-04 0.362E-04 0.158E-04
-----------------------------------------------------------------------------------------------
-.283E+01 -.739E+01 -.829E+01 0.213E-13 -.213E-13 0.364E-13 0.282E+01 0.738E+01 0.829E+01 0.471E-03 0.263E-03 -.898E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74065 2.13183 4.93701 0.059236 0.049977 -0.033735
5.84390 4.52943 4.29555 -0.091139 0.121583 -0.002597
3.16739 3.53341 6.65624 0.032640 0.111553 0.035590
3.61431 5.77396 5.20386 -0.037634 -0.035367 0.001420
3.33979 2.14749 5.79180 -0.037732 0.000965 0.021330
6.11731 2.93262 4.53350 -0.039055 0.039948 0.026740
2.96794 5.16330 6.58916 -0.025151 0.008386 0.024930
5.05841 5.96282 4.43847 0.114936 0.061619 -0.113648
3.35626 1.03558 6.76727 0.014773 -0.080427 0.043491
2.22602 2.03319 4.81925 -0.092653 -0.042256 -0.059570
6.63232 2.37571 3.26526 0.010322 -0.106624 -0.103710
7.09624 2.78592 5.63658 0.089808 -0.014520 0.093471
1.51674 5.48806 6.59598 0.020542 -0.002771 -0.031300
3.67610 5.75725 7.75249 0.001889 -0.015010 0.071488
3.17333 9.15282 4.71854 -0.003797 -0.012246 -0.014007
4.76942 6.50162 3.08132 0.009360 -0.056945 0.046095
5.92736 6.89242 5.21596 -0.030146 -0.036883 0.015086
2.87736 8.52774 5.01233 0.003801 0.009017 -0.021074
-----------------------------------------------------------------------------------
total drift: -0.016819 -0.011988 0.001295
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3419301184 eV
energy without entropy= -91.3560174251 energy(sigma->0) = -91.34662589
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.232 2.984 0.004 4.220
3 1.236 2.975 0.005 4.216
4 1.238 2.969 0.005 4.213
5 0.674 0.960 0.309 1.943
6 0.672 0.959 0.311 1.942
7 0.673 0.958 0.305 1.937
8 0.672 0.954 0.306 1.932
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.531
User time (sec): 157.676
System time (sec): 0.856
Elapsed time (sec): 158.706
Maximum memory used (kb): 884364.
Average memory used (kb): N/A
Minor page faults: 129413
Major page faults: 0
Voluntary context switches: 2345