iterations/neb0_image01_iter251_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 08:13:17
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 0.463 0.259 0.480- 6 1.64 5 1.64
2 0.555 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.370 0.682- 5 1.64 7 1.65
4 0.272 0.633 0.623- 18 0.97 7 1.65
5 0.327 0.249 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.332 0.120 0.644- 5 1.49
10 0.209 0.259 0.482- 5 1.49
11 0.663 0.251 0.327- 6 1.48
12 0.683 0.371 0.542- 6 1.49
13 0.107 0.494 0.747- 7 1.49
14 0.322 0.546 0.861- 7 1.49
15 0.407 0.681 0.307- 8 1.49
16 0.649 0.706 0.280- 8 1.49
17 0.553 0.687 0.501- 8 1.50
18 0.359 0.676 0.615- 4 0.97
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)
0.462780270 0.259403590 0.479553690
0.555083210 0.477770570 0.349657140
0.321828850 0.370086000 0.682333460
0.271524260 0.633444660 0.623148770
0.327261350 0.249355730 0.571296720
0.595744360 0.338440850 0.426147880
0.253948190 0.511479980 0.732917570
0.540125740 0.641363210 0.358871700
0.331594970 0.119976300 0.644213600
0.208657960 0.258548290 0.481731060
0.663099260 0.251298090 0.326879680
0.682774840 0.371490240 0.542400910
0.107152130 0.494173780 0.747412980
0.321503230 0.546399320 0.860894960
0.406611630 0.680688500 0.306744320
0.649078940 0.706100510 0.280304410
0.552794230 0.686778370 0.501420270
0.358522480 0.675719740 0.615128770
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)
0.46278027 0.25940359 0.47955369
0.55508321 0.47777057 0.34965714
0.32182885 0.37008600 0.68233346
0.27152426 0.63344466 0.62314877
0.32726135 0.24935573 0.57129672
0.59574436 0.33844085 0.42614788
0.25394819 0.51147998 0.73291757
0.54012574 0.64136321 0.35887170
0.33159497 0.11997630 0.64421360
0.20865796 0.25854829 0.48173106
0.66309926 0.25129809 0.32687968
0.68277484 0.37149024 0.54240091
0.10715213 0.49417378 0.74741298
0.32150323 0.54639932 0.86089496
0.40661163 0.68068850 0.30674432
0.64907894 0.70610051 0.28030441
0.55279423 0.68677837 0.50142027
0.35852248 0.67571974 0.61512877
position of ions in cartesian coordinates (Angst):
4.62780270 2.59403590 4.79553690
5.55083210 4.77770570 3.49657140
3.21828850 3.70086000 6.82333460
2.71524260 6.33444660 6.23148770
3.27261350 2.49355730 5.71296720
5.95744360 3.38440850 4.26147880
2.53948190 5.11479980 7.32917570
5.40125740 6.41363210 3.58871700
3.31594970 1.19976300 6.44213600
2.08657960 2.58548290 4.81731060
6.63099260 2.51298090 3.26879680
6.82774840 3.71490240 5.42400910
1.07152130 4.94173780 7.47412980
3.21503230 5.46399320 8.60894960
4.06611630 6.80688500 3.06744320
6.49078940 7.06100510 2.80304410
5.52794230 6.86778370 5.01420270
3.58522480 6.75719740 6.15128770
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3658606E+03 (-0.1430091E+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 = 837.65192391
-Hartree energ DENC = -2631.80442315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86390090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00169106
eigenvalues EBANDS = -272.57735625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.86055446 eV
energy without entropy = 365.85886340 energy(sigma->0) = 365.85999077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3625557E+03 (-0.3493373E+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 = 837.65192391
-Hartree energ DENC = -2631.80442315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86390090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00253435
eigenvalues EBANDS = -635.13385462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30489938 eV
energy without entropy = 3.30236503 energy(sigma->0) = 3.30405460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9881243E+02 (-0.9846590E+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 = 837.65192391
-Hartree energ DENC = -2631.80442315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86390090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02116198
eigenvalues EBANDS = -733.96491696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50753532 eV
energy without entropy = -95.52869730 energy(sigma->0) = -95.51458932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4742631E+01 (-0.4730404E+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 = 837.65192391
-Hartree energ DENC = -2631.80442315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86390090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03103790
eigenvalues EBANDS = -738.71742432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25016677 eV
energy without entropy = -100.28120466 energy(sigma->0) = -100.26051273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9328313E-01 (-0.9323932E-01)
number of electron 50.0000101 magnetization
augmentation part 2.6724741 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27344E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2631.80442315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86390090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03062703
eigenvalues EBANDS = -738.81029659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34344990 eV
energy without entropy = -100.37407693 energy(sigma->0) = -100.35365891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8640481E+01 (-0.3100738E+01)
number of electron 50.0000085 magnetization
augmentation part 2.1095147 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2734.93346353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63982411
PAW double counting = 3108.23451928 -3046.65127621
entropy T*S EENTRO = 0.02161692
eigenvalues EBANDS = -632.30126492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70296925 eV
energy without entropy = -91.72458616 energy(sigma->0) = -91.71017488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8099304E+00 (-0.1832988E+00)
number of electron 50.0000083 magnetization
augmentation part 2.0224787 magnetization
Broyden mixing:
rms(total) = 0.48437E+00 rms(broyden)= 0.48431E+00
rms(prec ) = 0.58983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
1.1407 1.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2761.11122639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73269172
PAW double counting = 4739.06121760 -4677.58869470
entropy T*S EENTRO = 0.01988370
eigenvalues EBANDS = -607.29398586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89303883 eV
energy without entropy = -90.91292252 energy(sigma->0) = -90.89966673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3780055E+00 (-0.5531457E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0456447 magnetization
Broyden mixing:
rms(total) = 0.16819E+00 rms(broyden)= 0.16818E+00
rms(prec ) = 0.22776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2062 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2775.98878908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97021956
PAW double counting = 5454.65396986 -5393.18308711
entropy T*S EENTRO = 0.01889073
eigenvalues EBANDS = -593.27331237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51503330 eV
energy without entropy = -90.53392403 energy(sigma->0) = -90.52133021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8378883E-01 (-0.1347486E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0489252 magnetization
Broyden mixing:
rms(total) = 0.42455E-01 rms(broyden)= 0.42432E-01
rms(prec ) = 0.83799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.3889 1.1077 1.1077 1.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2791.91130146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00380680
PAW double counting = 5767.09943941 -5705.68432581
entropy T*S EENTRO = 0.01835803
eigenvalues EBANDS = -578.24429655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43124447 eV
energy without entropy = -90.44960250 energy(sigma->0) = -90.43736381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4693163E-02 (-0.4670876E-02)
number of electron 50.0000083 magnetization
augmentation part 2.0377956 magnetization
Broyden mixing:
rms(total) = 0.31970E-01 rms(broyden)= 0.31956E-01
rms(prec ) = 0.53549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
2.2893 2.2893 0.9139 1.1204 1.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2800.70749358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37821222
PAW double counting = 5804.61463772 -5743.21387692
entropy T*S EENTRO = 0.01805931
eigenvalues EBANDS = -569.80316516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42655131 eV
energy without entropy = -90.44461062 energy(sigma->0) = -90.43257108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3878652E-02 (-0.6860566E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0404196 magnetization
Broyden mixing:
rms(total) = 0.13184E-01 rms(broyden)= 0.13182E-01
rms(prec ) = 0.31475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6772 1.9489 1.0254 1.1863 1.2351 1.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2801.44170144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31721250
PAW double counting = 5750.25941951 -5688.82488545
entropy T*S EENTRO = 0.01774999
eigenvalues EBANDS = -569.04530018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43042996 eV
energy without entropy = -90.44817995 energy(sigma->0) = -90.43634662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3634592E-02 (-0.7301728E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0451686 magnetization
Broyden mixing:
rms(total) = 0.13591E-01 rms(broyden)= 0.13581E-01
rms(prec ) = 0.23415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
2.6071 2.6071 0.9551 1.1237 1.1237 1.0832 1.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2803.80589035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38663890
PAW double counting = 5748.79787913 -5687.35032961
entropy T*S EENTRO = 0.01736929
eigenvalues EBANDS = -566.76680702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43406455 eV
energy without entropy = -90.45143385 energy(sigma->0) = -90.43985432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2475988E-02 (-0.1801488E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0431883 magnetization
Broyden mixing:
rms(total) = 0.74847E-02 rms(broyden)= 0.74829E-02
rms(prec ) = 0.14520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
3.2855 2.5908 1.9726 0.9253 1.0855 1.0855 1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2804.72318613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37989228
PAW double counting = 5732.44151392 -5670.99330241
entropy T*S EENTRO = 0.01739839
eigenvalues EBANDS = -565.84593169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43654054 eV
energy without entropy = -90.45393893 energy(sigma->0) = -90.44234000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3052473E-02 (-0.1342639E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0419215 magnetization
Broyden mixing:
rms(total) = 0.63654E-02 rms(broyden)= 0.63624E-02
rms(prec ) = 0.96505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
4.3869 2.4136 2.4136 1.1419 1.1419 1.0576 0.8963 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2806.11608744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41293545
PAW double counting = 5740.95410956 -5679.50628891
entropy T*S EENTRO = 0.01727475
eigenvalues EBANDS = -564.48861154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43959301 eV
energy without entropy = -90.45686776 energy(sigma->0) = -90.44535126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1859034E-02 (-0.3519515E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0408826 magnetization
Broyden mixing:
rms(total) = 0.51020E-02 rms(broyden)= 0.51010E-02
rms(prec ) = 0.73355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7626
5.0849 2.6147 2.4031 1.0682 1.0682 1.3926 1.0738 1.0738 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2806.66113810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42927484
PAW double counting = 5746.23031074 -5684.78547979
entropy T*S EENTRO = 0.01717261
eigenvalues EBANDS = -563.95866746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44145205 eV
energy without entropy = -90.45862466 energy(sigma->0) = -90.44717625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1456749E-02 (-0.9518772E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0430733 magnetization
Broyden mixing:
rms(total) = 0.36286E-02 rms(broyden)= 0.36234E-02
rms(prec ) = 0.50356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8740
6.0866 2.9828 2.5609 1.8535 1.0163 1.0163 1.1275 1.1275 1.0232 0.9483
0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2806.56099541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41265224
PAW double counting = 5740.02772738 -5678.57810183
entropy T*S EENTRO = 0.01712189
eigenvalues EBANDS = -564.04838818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44290880 eV
energy without entropy = -90.46003069 energy(sigma->0) = -90.44861609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7444042E-03 (-0.1271882E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0430751 magnetization
Broyden mixing:
rms(total) = 0.30518E-02 rms(broyden)= 0.30516E-02
rms(prec ) = 0.38247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8826
6.5208 3.1050 2.4604 2.2322 1.0390 1.0390 1.1463 1.1463 1.0480 0.9799
0.9799 0.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2806.60748631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41120089
PAW double counting = 5741.41205618 -5679.96274052
entropy T*S EENTRO = 0.01714802
eigenvalues EBANDS = -564.00090657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44365320 eV
energy without entropy = -90.46080122 energy(sigma->0) = -90.44936921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2992411E-03 (-0.1222569E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0427677 magnetization
Broyden mixing:
rms(total) = 0.10502E-02 rms(broyden)= 0.10482E-02
rms(prec ) = 0.13897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
6.9874 3.5655 2.4573 2.4573 1.6767 1.0560 1.0560 1.1422 1.1422 0.9851
0.9851 0.8769 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2806.57442915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40862337
PAW double counting = 5742.45914136 -5681.00950189
entropy T*S EENTRO = 0.01715081
eigenvalues EBANDS = -564.03201204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44395244 eV
energy without entropy = -90.46110325 energy(sigma->0) = -90.44966938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1430506E-03 (-0.3863264E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0422809 magnetization
Broyden mixing:
rms(total) = 0.80643E-03 rms(broyden)= 0.80567E-03
rms(prec ) = 0.99365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9378
7.2038 4.0269 2.6757 2.1807 1.9049 1.0429 1.0429 1.1303 1.1303 1.0850
1.0850 0.9704 0.8475 0.8034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2806.61211864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41153945
PAW double counting = 5744.71652139 -5683.26770183
entropy T*S EENTRO = 0.01714219
eigenvalues EBANDS = -563.99655316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44409549 eV
energy without entropy = -90.46123768 energy(sigma->0) = -90.44980955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3407316E-04 (-0.3769805E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0422263 magnetization
Broyden mixing:
rms(total) = 0.90101E-03 rms(broyden)= 0.90093E-03
rms(prec ) = 0.11081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9907
7.6732 4.2127 2.4289 2.4112 2.4112 1.5735 1.0646 1.0646 1.1307 1.1307
1.0722 1.0722 0.9178 0.8487 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2806.61918071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41211313
PAW double counting = 5744.62697726 -5683.17836148
entropy T*S EENTRO = 0.01715216
eigenvalues EBANDS = -563.98990504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44412957 eV
energy without entropy = -90.46128173 energy(sigma->0) = -90.44984695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3681297E-04 (-0.8062265E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0422702 magnetization
Broyden mixing:
rms(total) = 0.45491E-03 rms(broyden)= 0.45479E-03
rms(prec ) = 0.58055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
7.6897 4.4041 2.8125 2.8125 2.1372 1.5843 1.0565 1.0565 1.0595 1.0595
1.0829 1.0829 0.9197 0.8090 0.8090 0.7114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2806.59878760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41125141
PAW double counting = 5743.10652960 -5681.65784369
entropy T*S EENTRO = 0.01715116
eigenvalues EBANDS = -564.00954235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44416638 eV
energy without entropy = -90.46131753 energy(sigma->0) = -90.44988343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5710381E-05 (-0.7184627E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0422702 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65192391
-Hartree energ DENC = -2806.58948535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41070944
PAW double counting = 5742.89715465 -5681.44828209
entropy T*S EENTRO = 0.01714396
eigenvalues EBANDS = -564.01848781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44417209 eV
energy without entropy = -90.46131605 energy(sigma->0) = -90.44988674
--------------------------------------------------------------------------------------------------------
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 -79.7073 2 -79.7170 3 -79.6483 4 -79.6246 5 -93.1100
6 -93.1124 7 -92.9600 8 -92.8792 9 -39.6506 10 -39.6384
11 -39.6688 12 -39.6453 13 -39.6182 14 -39.5882 15 -39.8136
16 -39.8020 17 -39.9303 18 -43.9182
E-fermi : -5.8199 XC(G=0): -2.6581 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2117 2.00000
2 -24.0274 2.00000
3 -23.6806 2.00000
4 -23.3539 2.00000
5 -14.1243 2.00000
6 -13.3855 2.00000
7 -12.6543 2.00000
8 -11.6123 2.00000
9 -10.5973 2.00000
10 -9.7252 2.00000
11 -9.4675 2.00000
12 -9.2624 2.00000
13 -9.0528 2.00000
14 -8.6179 2.00000
15 -8.4610 2.00000
16 -8.2214 2.00000
17 -7.9242 2.00000
18 -7.7464 2.00000
19 -7.1586 2.00000
20 -6.8715 2.00000
21 -6.7338 2.00000
22 -6.5606 2.00000
23 -6.3514 2.00111
24 -6.2147 2.01737
25 -5.9804 1.98134
26 -0.0214 0.00000
27 0.0395 0.00000
28 0.5471 0.00000
29 0.6722 0.00000
30 0.7148 0.00000
31 1.0856 0.00000
32 1.3820 0.00000
33 1.5003 0.00000
34 1.6332 0.00000
35 1.6503 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2123 2.00000
2 -24.0279 2.00000
3 -23.6811 2.00000
4 -23.3543 2.00000
5 -14.1246 2.00000
6 -13.3858 2.00000
7 -12.6549 2.00000
8 -11.6126 2.00000
9 -10.5968 2.00000
10 -9.7251 2.00000
11 -9.4700 2.00000
12 -9.2627 2.00000
13 -9.0525 2.00000
14 -8.6183 2.00000
15 -8.4610 2.00000
16 -8.2210 2.00000
17 -7.9253 2.00000
18 -7.7472 2.00000
19 -7.1608 2.00000
20 -6.8731 2.00000
21 -6.7343 2.00000
22 -6.5617 2.00000
23 -6.3543 2.00104
24 -6.2086 2.01913
25 -5.9863 1.99557
26 0.0290 0.00000
27 0.1117 0.00000
28 0.5809 0.00000
29 0.6789 0.00000
30 0.7773 0.00000
31 0.9419 0.00000
32 1.2293 0.00000
33 1.4301 0.00000
34 1.6524 0.00000
35 1.6893 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2122 2.00000
2 -24.0279 2.00000
3 -23.6810 2.00000
4 -23.3543 2.00000
5 -14.1243 2.00000
6 -13.3856 2.00000
7 -12.6558 2.00000
8 -11.6130 2.00000
9 -10.5951 2.00000
10 -9.7259 2.00000
11 -9.4682 2.00000
12 -9.2636 2.00000
13 -9.0526 2.00000
14 -8.6166 2.00000
15 -8.4646 2.00000
16 -8.2232 2.00000
17 -7.9282 2.00000
18 -7.7462 2.00000
19 -7.1577 2.00000
20 -6.8736 2.00000
21 -6.7380 2.00000
22 -6.5605 2.00000
23 -6.3484 2.00120
24 -6.2157 2.01712
25 -5.9752 1.96756
26 0.0009 0.00000
27 0.0803 0.00000
28 0.5134 0.00000
29 0.6528 0.00000
30 0.9705 0.00000
31 0.9721 0.00000
32 1.0694 0.00000
33 1.4300 0.00000
34 1.5777 0.00000
35 1.7048 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2122 2.00000
2 -24.0279 2.00000
3 -23.6811 2.00000
4 -23.3542 2.00000
5 -14.1247 2.00000
6 -13.3854 2.00000
7 -12.6549 2.00000
8 -11.6131 2.00000
9 -10.5971 2.00000
10 -9.7259 2.00000
11 -9.4687 2.00000
12 -9.2642 2.00000
13 -9.0511 2.00000
14 -8.6168 2.00000
15 -8.4616 2.00000
16 -8.2227 2.00000
17 -7.9256 2.00000
18 -7.7468 2.00000
19 -7.1608 2.00000
20 -6.8695 2.00000
21 -6.7347 2.00000
22 -6.5599 2.00000
23 -6.3552 2.00101
24 -6.2160 2.01701
25 -5.9809 1.98269
26 0.0234 0.00000
27 0.1325 0.00000
28 0.4842 0.00000
29 0.6608 0.00000
30 0.7866 0.00000
31 1.0214 0.00000
32 1.1497 0.00000
33 1.4202 0.00000
34 1.6074 0.00000
35 1.6745 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2122 2.00000
2 -24.0279 2.00000
3 -23.6811 2.00000
4 -23.3543 2.00000
5 -14.1243 2.00000
6 -13.3855 2.00000
7 -12.6559 2.00000
8 -11.6128 2.00000
9 -10.5944 2.00000
10 -9.7253 2.00000
11 -9.4703 2.00000
12 -9.2634 2.00000
13 -9.0517 2.00000
14 -8.6166 2.00000
15 -8.4644 2.00000
16 -8.2225 2.00000
17 -7.9286 2.00000
18 -7.7463 2.00000
19 -7.1594 2.00000
20 -6.8743 2.00000
21 -6.7374 2.00000
22 -6.5607 2.00000
23 -6.3505 2.00114
24 -6.2088 2.01904
25 -5.9800 1.98023
26 0.0447 0.00000
27 0.1236 0.00000
28 0.5877 0.00000
29 0.7248 0.00000
30 0.8491 0.00000
31 1.0316 0.00000
32 1.2026 0.00000
33 1.2766 0.00000
34 1.4688 0.00000
35 1.5377 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2122 2.00000
2 -24.0279 2.00000
3 -23.6811 2.00000
4 -23.3542 2.00000
5 -14.1244 2.00000
6 -13.3853 2.00000
7 -12.6560 2.00000
8 -11.6130 2.00000
9 -10.5946 2.00000
10 -9.7261 2.00000
11 -9.4689 2.00000
12 -9.2651 2.00000
13 -9.0504 2.00000
14 -8.6151 2.00000
15 -8.4648 2.00000
16 -8.2242 2.00000
17 -7.9290 2.00000
18 -7.7459 2.00000
19 -7.1592 2.00000
20 -6.8706 2.00000
21 -6.7379 2.00000
22 -6.5590 2.00000
23 -6.3516 2.00111
24 -6.2164 2.01692
25 -5.9748 1.96649
26 0.0421 0.00000
27 0.1431 0.00000
28 0.5415 0.00000
29 0.6753 0.00000
30 0.8120 0.00000
31 1.0062 0.00000
32 1.1328 0.00000
33 1.3002 0.00000
34 1.4556 0.00000
35 1.7771 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2120 2.00000
2 -24.0279 2.00000
3 -23.6810 2.00000
4 -23.3544 2.00000
5 -14.1247 2.00000
6 -13.3855 2.00000
7 -12.6550 2.00000
8 -11.6129 2.00000
9 -10.5964 2.00000
10 -9.7253 2.00000
11 -9.4706 2.00000
12 -9.2641 2.00000
13 -9.0504 2.00000
14 -8.6166 2.00000
15 -8.4613 2.00000
16 -8.2219 2.00000
17 -7.9260 2.00000
18 -7.7472 2.00000
19 -7.1626 2.00000
20 -6.8702 2.00000
21 -6.7341 2.00000
22 -6.5602 2.00000
23 -6.3572 2.00097
24 -6.2092 2.01894
25 -5.9859 1.99450
26 0.0418 0.00000
27 0.2114 0.00000
28 0.6175 0.00000
29 0.6607 0.00000
30 0.8045 0.00000
31 0.9933 0.00000
32 1.1882 0.00000
33 1.2770 0.00000
34 1.3969 0.00000
35 1.5857 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2119 2.00000
2 -24.0275 2.00000
3 -23.6806 2.00000
4 -23.3539 2.00000
5 -14.1242 2.00000
6 -13.3851 2.00000
7 -12.6558 2.00000
8 -11.6125 2.00000
9 -10.5937 2.00000
10 -9.7252 2.00000
11 -9.4707 2.00000
12 -9.2646 2.00000
13 -9.0493 2.00000
14 -8.6146 2.00000
15 -8.4641 2.00000
16 -8.2230 2.00000
17 -7.9289 2.00000
18 -7.7455 2.00000
19 -7.1605 2.00000
20 -6.8707 2.00000
21 -6.7370 2.00000
22 -6.5588 2.00000
23 -6.3529 2.00108
24 -6.2090 2.01900
25 -5.9793 1.97841
26 0.0776 0.00000
27 0.1896 0.00000
28 0.5806 0.00000
29 0.6760 0.00000
30 0.9540 0.00000
31 1.0851 0.00000
32 1.1330 0.00000
33 1.2891 0.00000
34 1.4163 0.00000
35 1.5145 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.034 -0.019 0.001 0.043 0.023 -0.001
-16.767 20.575 0.043 0.024 -0.001 -0.054 -0.030 0.001
-0.034 0.043 -10.246 0.018 -0.040 12.656 -0.024 0.054
-0.019 0.024 0.018 -10.260 0.067 -0.024 12.675 -0.090
0.001 -0.001 -0.040 0.067 -10.346 0.054 -0.090 12.790
0.043 -0.054 12.656 -0.024 0.054 -15.553 0.032 -0.073
0.023 -0.030 -0.024 12.675 -0.090 0.032 -15.578 0.120
-0.001 0.001 0.054 -0.090 12.790 -0.073 0.120 -15.733
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.117 0.063 -0.002 0.047 0.026 -0.001
0.581 0.140 0.109 0.060 -0.003 0.021 0.012 -0.000
0.117 0.109 2.266 -0.035 0.083 0.275 -0.024 0.055
0.063 0.060 -0.035 2.305 -0.135 -0.024 0.296 -0.092
-0.002 -0.003 0.083 -0.135 2.468 0.055 -0.092 0.412
0.047 0.021 0.275 -0.024 0.055 0.038 -0.007 0.016
0.026 0.012 -0.024 0.296 -0.092 -0.007 0.044 -0.026
-0.001 -0.000 0.055 -0.092 0.412 0.016 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -15.96083 854.74444 -1.13374 -31.65328 -85.94828 -598.11112
Hartree 714.39720 1309.66820 782.53094 -42.10960 -47.27334 -425.54444
E(xc) -204.15453 -203.63683 -204.41300 0.09198 -0.08423 -0.34967
Local -1272.47432 -2722.79770 -1374.82274 81.79111 128.54724 1009.25910
n-local 17.10558 16.66498 15.87573 0.39624 -0.49111 -0.20969
augment 6.86569 6.71686 8.14973 -0.56578 0.28741 0.56190
Kinetic 743.69983 728.41704 763.37938 -7.89386 4.71949 14.38540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9883134 -2.6899480 -2.9006431 0.0568144 -0.2428345 -0.0085292
in kB -4.7878080 -4.3097737 -4.6473445 0.0910267 -0.3890639 -0.0136652
external PRESSURE = -4.5816421 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
-----------------------------------------------------------------------------------------------
-.267E+02 0.161E+03 0.554E+02 0.271E+02 -.175E+03 -.629E+02 -.410E+00 0.138E+02 0.758E+01 -.367E-03 -.929E-03 0.301E-03
-.511E+02 -.343E+02 0.143E+03 0.461E+02 0.289E+02 -.160E+03 0.492E+01 0.543E+01 0.172E+02 0.645E-03 0.351E-03 -.920E-03
0.139E+02 0.624E+02 -.141E+03 -.193E+01 -.659E+02 0.153E+03 -.119E+02 0.358E+01 -.124E+02 -.196E-03 -.393E-03 0.320E-03
0.101E+03 -.160E+03 0.333E+02 -.134E+03 0.167E+03 -.514E+02 0.329E+02 -.674E+01 0.181E+02 -.161E-02 0.101E-02 -.172E-03
0.105E+03 0.136E+03 0.188E+01 -.107E+03 -.138E+03 -.209E+01 0.293E+01 0.236E+01 0.206E+00 -.544E-03 -.595E-03 0.286E-03
-.156E+03 0.667E+02 0.160E+02 0.160E+03 -.675E+02 -.154E+02 -.363E+01 0.874E+00 -.643E+00 0.675E-03 -.339E-03 0.522E-04
0.861E+02 -.334E+02 -.141E+03 -.877E+02 0.351E+02 0.143E+03 0.151E+01 -.176E+01 -.241E+01 -.325E-03 0.139E-02 -.622E-03
-.209E+02 -.145E+03 0.396E+02 0.206E+02 0.148E+03 -.397E+02 0.424E+00 -.306E+01 0.891E-01 0.302E-04 0.694E-03 -.212E-03
0.739E+01 0.448E+02 -.223E+02 -.730E+01 -.476E+02 0.239E+02 -.916E-01 0.278E+01 -.157E+01 -.739E-04 -.128E-03 0.620E-04
0.443E+02 0.135E+02 0.272E+02 -.468E+02 -.133E+02 -.291E+02 0.251E+01 -.193E+00 0.191E+01 -.851E-04 -.644E-04 0.688E-04
-.319E+02 0.306E+02 0.310E+02 0.333E+02 -.325E+02 -.332E+02 -.146E+01 0.189E+01 0.217E+01 0.102E-03 -.127E-03 -.105E-03
-.419E+02 -.878E+00 -.306E+02 0.437E+02 0.155E+01 0.330E+02 -.184E+01 -.691E+00 -.246E+01 0.153E-03 -.112E-04 0.132E-03
0.486E+02 0.770E+00 -.177E+02 -.518E+02 -.113E+01 0.180E+02 0.317E+01 0.356E+00 -.313E+00 -.558E-04 0.681E-04 -.558E-05
-.970E+01 -.140E+02 -.459E+02 0.111E+02 0.147E+02 0.487E+02 -.143E+01 -.738E+00 -.272E+01 -.590E-05 0.966E-04 0.694E-04
0.285E+02 -.239E+02 0.240E+02 -.314E+02 0.248E+02 -.252E+02 0.286E+01 -.823E+00 0.111E+01 -.272E-04 0.810E-04 -.607E-04
-.290E+02 -.266E+02 0.234E+02 0.313E+02 0.279E+02 -.250E+02 -.229E+01 -.135E+01 0.164E+01 0.295E-04 0.837E-04 -.799E-04
-.167E+02 -.287E+02 -.247E+02 0.170E+02 0.296E+02 0.275E+02 -.339E+00 -.921E+00 -.280E+01 0.115E-04 0.129E-03 0.835E-04
-.709E+02 -.601E+02 0.275E+01 0.783E+02 0.639E+02 -.364E+01 -.733E+01 -.378E+01 0.863E+00 -.108E-02 -.337E-03 0.123E-03
-----------------------------------------------------------------------------------------------
-.204E+02 -.110E+02 -.256E+02 0.142E-13 0.000E+00 -.222E-13 0.205E+02 0.110E+02 0.256E+02 -.272E-02 0.972E-03 -.678E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62780 2.59404 4.79554 -0.058221 -0.037529 0.010507
5.55083 4.77771 3.49657 -0.011669 0.022275 -0.015883
3.21829 3.70086 6.82333 0.015608 0.030397 0.013476
2.71524 6.33445 6.23149 -0.038622 0.018490 -0.063468
3.27261 2.49356 5.71297 0.004311 0.018591 -0.002363
5.95744 3.38441 4.26148 0.021802 0.033889 -0.003645
2.53948 5.11480 7.32918 -0.004591 -0.052723 0.063506
5.40126 6.41363 3.58872 0.058654 -0.002910 0.016498
3.31595 1.19976 6.44214 0.002521 -0.013309 -0.000185
2.08658 2.58548 4.81731 -0.006482 -0.012837 -0.021810
6.63099 2.51298 3.26880 0.010389 -0.032737 0.009421
6.82775 3.71490 5.42401 0.033463 -0.013910 0.023913
1.07152 4.94174 7.47413 -0.001065 -0.005089 -0.001828
3.21503 5.46399 8.60895 -0.006900 -0.029393 0.022755
4.06612 6.80689 3.06744 -0.019844 0.036160 -0.028079
6.49079 7.06101 2.80304 -0.029090 0.005559 -0.013345
5.52794 6.86778 5.01420 -0.034434 -0.001697 0.015817
3.58522 6.75720 6.15129 0.064170 0.036772 -0.025286
-----------------------------------------------------------------------------------
total drift: 0.015313 -0.008686 0.000607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4441720890 eV
energy without entropy= -90.4613160506 energy(sigma->0) = -90.44988674
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.982 0.005 4.220
2 1.234 2.975 0.005 4.214
3 1.236 2.974 0.005 4.214
4 1.246 2.946 0.011 4.202
5 0.671 0.957 0.309 1.937
6 0.671 0.960 0.311 1.942
7 0.675 0.962 0.301 1.938
8 0.687 0.978 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 158.721
User time (sec): 157.805
System time (sec): 0.916
Elapsed time (sec): 158.998
Maximum memory used (kb): 888004.
Average memory used (kb): N/A
Minor page faults: 176757
Major page faults: 0
Voluntary context switches: 3884