iterations/neb0_image06_iter121_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 02:07:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.228 0.490- 6 1.64 5 1.64
2 0.559 0.472 0.418- 6 1.61 8 1.64
3 0.322 0.354 0.675- 5 1.64 7 1.64
4 0.351 0.576 0.526- 7 1.65 8 1.70
5 0.330 0.224 0.575- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.600 0.319 0.449- 11 1.48 12 1.49 2 1.61 1 1.64
7 0.293 0.516 0.668- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.495 0.620 0.445- 16 1.51 17 1.51 2 1.64 4 1.70
9 0.329 0.101 0.657- 5 1.49
10 0.214 0.226 0.480- 5 1.49
11 0.654 0.263 0.324- 6 1.48
12 0.699 0.322 0.561- 6 1.49
13 0.146 0.537 0.675- 7 1.49
14 0.362 0.578 0.785- 7 1.49
15 0.380 0.802 0.465-
16 0.487 0.681 0.307- 8 1.51
17 0.591 0.699 0.531- 8 1.51
18 0.329 0.754 0.501-
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)
0.470219620 0.228043300 0.489901060
0.558524420 0.471865250 0.417702820
0.322353290 0.353937740 0.675460520
0.351238390 0.576361640 0.525958030
0.329769290 0.224317450 0.574690680
0.600251870 0.319319790 0.449069310
0.292970910 0.515568480 0.667871150
0.494657340 0.620186190 0.445223420
0.328960320 0.100763160 0.657280900
0.213980430 0.225969210 0.480237970
0.654296880 0.263470340 0.323591160
0.698586970 0.321807360 0.560508930
0.145724680 0.537022940 0.674668580
0.361745970 0.578182730 0.784554440
0.379589280 0.801778280 0.465260680
0.487322210 0.680501150 0.307258820
0.590993920 0.699178140 0.530770260
0.328900300 0.754244780 0.501049250
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)
0.47021962 0.22804330 0.48990106
0.55852442 0.47186525 0.41770282
0.32235329 0.35393774 0.67546052
0.35123839 0.57636164 0.52595803
0.32976929 0.22431745 0.57469068
0.60025187 0.31931979 0.44906931
0.29297091 0.51556848 0.66787115
0.49465734 0.62018619 0.44522342
0.32896032 0.10076316 0.65728090
0.21398043 0.22596921 0.48023797
0.65429688 0.26347034 0.32359116
0.69858697 0.32180736 0.56050893
0.14572468 0.53702294 0.67466858
0.36174597 0.57818273 0.78455444
0.37958928 0.80177828 0.46526068
0.48732221 0.68050115 0.30725882
0.59099392 0.69917814 0.53077026
0.32890030 0.75424478 0.50104925
position of ions in cartesian coordinates (Angst):
4.70219620 2.28043300 4.89901060
5.58524420 4.71865250 4.17702820
3.22353290 3.53937740 6.75460520
3.51238390 5.76361640 5.25958030
3.29769290 2.24317450 5.74690680
6.00251870 3.19319790 4.49069310
2.92970910 5.15568480 6.67871150
4.94657340 6.20186190 4.45223420
3.28960320 1.00763160 6.57280900
2.13980430 2.25969210 4.80237970
6.54296880 2.63470340 3.23591160
6.98586970 3.21807360 5.60508930
1.45724680 5.37022940 6.74668580
3.61745970 5.78182730 7.84554440
3.79589280 8.01778280 4.65260680
4.87322210 6.80501150 3.07258820
5.90993920 6.99178140 5.30770260
3.28900300 7.54244780 5.01049250
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
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 : 632
total energy-change (2. order) : 0.3757233E+03 (-0.1431081E+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 = 1157.14706569
-Hartree energ DENC = -2947.05207769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59800028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00035412
eigenvalues EBANDS = -267.69414917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.72330299 eV
energy without entropy = 375.72365711 energy(sigma->0) = 375.72342103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3719425E+03 (-0.3599834E+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 = 1157.14706569
-Hartree energ DENC = -2947.05207769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59800028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00741127
eigenvalues EBANDS = -639.64444988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.78076766 eV
energy without entropy = 3.77335640 energy(sigma->0) = 3.77829724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9930733E+02 (-0.9898018E+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 = 1157.14706569
-Hartree energ DENC = -2947.05207769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59800028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01730761
eigenvalues EBANDS = -738.96167751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52656363 eV
energy without entropy = -95.54387124 energy(sigma->0) = -95.53233283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4783213E+01 (-0.4771058E+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 = 1157.14706569
-Hartree energ DENC = -2947.05207769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59800028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02398941
eigenvalues EBANDS = -743.75157192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30977624 eV
energy without entropy = -100.33376564 energy(sigma->0) = -100.31777270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9852811E-01 (-0.9848010E-01)
number of electron 50.0000078 magnetization
augmentation part 2.7012777 magnetization
Broyden mixing:
rms(total) = 0.22624E+01 rms(broyden)= 0.22615E+01
rms(prec ) = 0.27635E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -2947.05207769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59800028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02354199
eigenvalues EBANDS = -743.84965261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40830434 eV
energy without entropy = -100.43184633 energy(sigma->0) = -100.41615167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8593683E+01 (-0.3077076E+01)
number of electron 50.0000066 magnetization
augmentation part 2.1389060 magnetization
Broyden mixing:
rms(total) = 0.11788E+01 rms(broyden)= 0.11784E+01
rms(prec ) = 0.13093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
1.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3049.62289195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.30675048
PAW double counting = 3150.79020359 -3089.17845347
entropy T*S EENTRO = 0.03248749
eigenvalues EBANDS = -637.92493419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81462116 eV
energy without entropy = -91.84710865 energy(sigma->0) = -91.82545033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8156847E+00 (-0.1754086E+00)
number of electron 50.0000066 magnetization
augmentation part 2.0464037 magnetization
Broyden mixing:
rms(total) = 0.48014E+00 rms(broyden)= 0.48007E+00
rms(prec ) = 0.58448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
1.1300 1.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3077.36166455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44676554
PAW double counting = 4860.16313726 -4798.68337964
entropy T*S EENTRO = 0.03091441
eigenvalues EBANDS = -611.37692637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99893646 eV
energy without entropy = -91.02985087 energy(sigma->0) = -91.00924126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3773129E+00 (-0.4947255E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0658750 magnetization
Broyden mixing:
rms(total) = 0.16897E+00 rms(broyden)= 0.16896E+00
rms(prec ) = 0.23044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.2024 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3092.98418698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66819684
PAW double counting = 5595.42989518 -5533.95089312
entropy T*S EENTRO = 0.02613355
eigenvalues EBANDS = -596.59298593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62162358 eV
energy without entropy = -90.64775713 energy(sigma->0) = -90.63033476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9234342E-01 (-0.1390922E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0690189 magnetization
Broyden mixing:
rms(total) = 0.41872E-01 rms(broyden)= 0.41850E-01
rms(prec ) = 0.86421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.3741 1.1033 1.1033 1.5822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3109.37578189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68246892
PAW double counting = 5910.26492152 -5848.83661756
entropy T*S EENTRO = 0.02369505
eigenvalues EBANDS = -581.07018308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52928016 eV
energy without entropy = -90.55297521 energy(sigma->0) = -90.53717851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8862447E-02 (-0.3859055E-02)
number of electron 50.0000065 magnetization
augmentation part 2.0597511 magnetization
Broyden mixing:
rms(total) = 0.29517E-01 rms(broyden)= 0.29507E-01
rms(prec ) = 0.54897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6433
2.4483 2.4483 0.9654 1.1771 1.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3118.41184365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03184629
PAW double counting = 5919.69504931 -5858.27889000
entropy T*S EENTRO = 0.02388749
eigenvalues EBANDS = -572.36268405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52041771 eV
energy without entropy = -90.54430521 energy(sigma->0) = -90.52838021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4344445E-02 (-0.1424629E-02)
number of electron 50.0000066 magnetization
augmentation part 2.0670838 magnetization
Broyden mixing:
rms(total) = 0.17619E-01 rms(broyden)= 0.17606E-01
rms(prec ) = 0.32833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
2.5506 2.3161 1.0304 1.0304 1.1469 1.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3120.89072237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99359755
PAW double counting = 5844.10889834 -5782.64676741
entropy T*S EENTRO = 0.02495836
eigenvalues EBANDS = -569.89694351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52476216 eV
energy without entropy = -90.54972052 energy(sigma->0) = -90.53308161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1130676E-02 (-0.2193345E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0648713 magnetization
Broyden mixing:
rms(total) = 0.11930E-01 rms(broyden)= 0.11929E-01
rms(prec ) = 0.24206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6205
2.7204 2.7204 0.9440 1.3061 1.3061 1.1735 1.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3122.83747675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06906938
PAW double counting = 5861.57937678 -5800.12271184
entropy T*S EENTRO = 0.02447934
eigenvalues EBANDS = -568.02084663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52589283 eV
energy without entropy = -90.55037217 energy(sigma->0) = -90.53405261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) :-0.5195611E-02 (-0.5505858E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0629336 magnetization
Broyden mixing:
rms(total) = 0.98750E-02 rms(broyden)= 0.98652E-02
rms(prec ) = 0.15409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
3.3190 2.5348 1.7778 0.9103 1.1001 1.1001 1.0178 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3125.07765678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09317695
PAW double counting = 5856.12238986 -5794.65567477
entropy T*S EENTRO = 0.02306428
eigenvalues EBANDS = -565.81860487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53108845 eV
energy without entropy = -90.55415273 energy(sigma->0) = -90.53877654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1024304E-02 (-0.8276971E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0637184 magnetization
Broyden mixing:
rms(total) = 0.77048E-02 rms(broyden)= 0.77045E-02
rms(prec ) = 0.11892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6639
4.0429 2.5330 2.2251 1.1475 1.1475 0.9517 0.9517 0.9878 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3125.55554061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10176623
PAW double counting = 5858.20109393 -5796.73306330
entropy T*S EENTRO = 0.02338908
eigenvalues EBANDS = -565.35197497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53211275 eV
energy without entropy = -90.55550183 energy(sigma->0) = -90.53990911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2226720E-02 (-0.9341576E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0631324 magnetization
Broyden mixing:
rms(total) = 0.27846E-02 rms(broyden)= 0.27786E-02
rms(prec ) = 0.56614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8006
5.3794 2.7395 2.1194 1.4587 1.1218 1.1218 0.9510 0.9510 1.0818 1.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3126.20300573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11491770
PAW double counting = 5862.67892111 -5801.21423394
entropy T*S EENTRO = 0.02384634
eigenvalues EBANDS = -564.71700185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53433947 eV
energy without entropy = -90.55818582 energy(sigma->0) = -90.54228825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2437354E-02 (-0.4212566E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0634777 magnetization
Broyden mixing:
rms(total) = 0.35618E-02 rms(broyden)= 0.35607E-02
rms(prec ) = 0.49464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8486
6.0162 2.6806 2.6806 1.6850 1.0422 1.0422 1.0892 1.0892 0.9001 1.0548
1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3126.28563448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10418208
PAW double counting = 5858.45018090 -5796.98664829
entropy T*S EENTRO = 0.02396087
eigenvalues EBANDS = -564.62503479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53677682 eV
energy without entropy = -90.56073769 energy(sigma->0) = -90.54476378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1110566E-02 (-0.8032748E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0633584 magnetization
Broyden mixing:
rms(total) = 0.24188E-02 rms(broyden)= 0.24185E-02
rms(prec ) = 0.32773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9316
6.8416 3.1440 2.4914 2.0678 1.1253 1.1253 1.1390 1.1390 1.1154 1.1154
0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3126.41545355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10807408
PAW double counting = 5861.76213872 -5800.29967900
entropy T*S EENTRO = 0.02366699
eigenvalues EBANDS = -564.49885152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53788739 eV
energy without entropy = -90.56155438 energy(sigma->0) = -90.54577639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.5061098E-03 (-0.2509970E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0636670 magnetization
Broyden mixing:
rms(total) = 0.15147E-02 rms(broyden)= 0.15109E-02
rms(prec ) = 0.20261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
7.1860 3.5062 2.6119 2.1267 1.1343 1.1343 1.2575 1.0846 1.0846 0.9368
0.9368 1.0383 1.0383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3126.28874693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10010429
PAW double counting = 5859.51702065 -5798.05315624
entropy T*S EENTRO = 0.02325863
eigenvalues EBANDS = -564.61909079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53839350 eV
energy without entropy = -90.56165213 energy(sigma->0) = -90.54614638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1625794E-03 (-0.3857274E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0634867 magnetization
Broyden mixing:
rms(total) = 0.80411E-03 rms(broyden)= 0.80386E-03
rms(prec ) = 0.10418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9683
7.5352 3.8826 2.6059 2.3209 1.1527 1.1527 1.5182 1.1845 1.1845 1.2086
1.2086 0.9333 0.8642 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3126.30317138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10107629
PAW double counting = 5860.01510517 -5798.55195726
entropy T*S EENTRO = 0.02334135
eigenvalues EBANDS = -564.60516713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53855608 eV
energy without entropy = -90.56189743 energy(sigma->0) = -90.54633653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.1155949E-03 (-0.3488484E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0634745 magnetization
Broyden mixing:
rms(total) = 0.80687E-03 rms(broyden)= 0.80604E-03
rms(prec ) = 0.10716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.6143 4.5041 2.7449 2.3692 2.0024 1.1324 1.1324 1.1271 1.1271 1.2260
1.0125 1.0125 0.9516 0.7966 0.7966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3126.27774330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10001592
PAW double counting = 5859.80150483 -5798.33806770
entropy T*S EENTRO = 0.02332561
eigenvalues EBANDS = -564.62992391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53867167 eV
energy without entropy = -90.56199728 energy(sigma->0) = -90.54644688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3228085E-04 (-0.2676389E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0634483 magnetization
Broyden mixing:
rms(total) = 0.84766E-03 rms(broyden)= 0.84757E-03
rms(prec ) = 0.11072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9786
7.8371 4.8955 2.8924 2.3550 2.1969 1.1162 1.1162 1.3969 0.9981 0.9981
1.1186 1.1186 0.9917 0.9917 0.9127 0.7224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3126.27744514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10034322
PAW double counting = 5860.02306613 -5798.55965877
entropy T*S EENTRO = 0.02324054
eigenvalues EBANDS = -564.63046682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53870395 eV
energy without entropy = -90.56194449 energy(sigma->0) = -90.54645080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.8560849E-05 (-0.2797061E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0634483 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.14706569
-Hartree energ DENC = -3126.27795627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10050309
PAW double counting = 5860.05761249 -5798.59419464
entropy T*S EENTRO = 0.02316533
eigenvalues EBANDS = -564.63005942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53871252 eV
energy without entropy = -90.56187785 energy(sigma->0) = -90.54643429
--------------------------------------------------------------------------------------------------------
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 -79.6396 2 -79.5691 3 -79.5881 4 -79.5947 5 -93.0657
6 -92.9759 7 -93.0927 8 -93.4237 9 -39.6244 10 -39.6037
11 -39.6029 12 -39.6444 13 -39.6181 14 -39.6062 15 -40.6573
16 -39.8444 17 -39.7808 18 -41.0762
E-fermi : -5.7209 XC(G=0): -2.5568 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2811 2.00000
2 -23.7429 2.00000
3 -23.6797 2.00000
4 -23.1135 2.00000
5 -14.2961 2.00000
6 -13.0853 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
13.672 -16.751 -0.041 -0.021 0.005 0.052 0.027 -0.006
-16.751 20.554 0.052 0.027 -0.007 -0.066 -0.034 0.008
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-0.021 0.027 0.013 -10.238 0.058 -0.018 12.645 -0.077
0.005 -0.007 -0.042 0.058 -10.336 0.057 -0.077 12.776
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0.027 -0.034 -0.018 12.645 -0.077 0.024 -15.537 0.104
-0.006 0.008 0.057 -0.077 12.776 -0.076 0.104 -15.713
total augmentation occupancy for first ion, spin component: 1
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0.146 0.134 2.277 -0.029 0.084 0.284 -0.018 0.058
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-0.007 -0.003 0.058 -0.080 0.415 0.016 -0.023 0.078
------------------------ 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 156.53949 1297.06584 -296.46031 -70.16601 -106.91562 -713.62467
Hartree 862.80587 1718.86250 544.56812 -58.44206 -71.15666 -472.27806
E(xc) -204.62893 -203.93079 -205.05924 -0.07766 -0.13447 -0.63501
Local -1597.11990 -3573.20764 -838.82598 129.56392 173.93137 1164.34942
n-local 13.65495 14.66215 15.35260 1.10950 0.14891 0.57751
augment 7.72706 6.92735 7.93307 -0.20857 0.11268 0.63361
Kinetic 749.46763 733.57058 760.82502 -4.55797 4.21314 21.59103
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0207855 1.4830388 -4.1336561 -2.7788386 0.1993591 0.6138232
in kB -6.4420114 2.3760911 -6.6228501 -4.4521921 0.3194086 0.9834536
external PRESSURE = -3.5629235 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
-----------------------------------------------------------------------------------------------
-.418E+02 0.196E+03 0.677E+02 0.439E+02 -.213E+03 -.764E+02 -.213E+01 0.167E+02 0.868E+01 -.206E-02 0.102E-02 0.207E-02
-.144E+03 -.479E+02 0.139E+03 0.147E+03 0.504E+02 -.151E+03 -.332E+01 -.199E+01 0.121E+02 -.204E-02 0.208E-02 0.172E-02
0.736E+02 0.679E+02 -.204E+03 -.691E+02 -.740E+02 0.225E+03 -.458E+01 0.600E+01 -.209E+02 -.114E-02 0.391E-02 0.313E-02
0.123E+03 -.120E+03 0.423E+02 -.136E+03 0.123E+03 -.553E+02 0.135E+02 -.255E+01 0.129E+02 -.437E-02 0.810E-03 0.315E-02
0.117E+03 0.148E+03 -.882E+01 -.120E+03 -.150E+03 0.882E+01 0.226E+01 0.192E+01 0.297E-01 -.264E-02 0.374E-02 0.437E-02
-.174E+03 0.817E+02 0.384E+02 0.177E+03 -.817E+02 -.391E+02 -.282E+01 -.372E+00 0.675E+00 0.799E-03 0.608E-03 0.371E-03
0.104E+03 -.918E+02 -.139E+03 -.106E+03 0.930E+02 0.142E+03 0.143E+01 -.125E+01 -.266E+01 0.237E-03 -.976E-03 -.113E-02
-.650E+02 -.166E+03 0.635E+02 0.702E+02 0.166E+03 -.651E+02 -.540E+01 -.806E+00 0.194E+01 -.455E-02 0.975E-03 0.252E-02
0.103E+02 0.427E+02 -.274E+02 -.103E+02 -.453E+02 0.292E+02 0.132E-01 0.266E+01 -.177E+01 -.285E-03 0.185E-04 0.336E-03
0.453E+02 0.165E+02 0.277E+02 -.476E+02 -.165E+02 -.296E+02 0.243E+01 -.216E-01 0.197E+01 -.139E-03 0.316E-03 0.337E-03
-.305E+02 0.232E+02 0.420E+02 0.318E+02 -.246E+02 -.449E+02 -.116E+01 0.120E+01 0.279E+01 0.157E-03 -.233E-04 -.295E-03
-.461E+02 0.832E+01 -.290E+02 0.482E+02 -.838E+01 0.314E+02 -.209E+01 -.869E-01 -.237E+01 0.197E-03 0.228E-03 0.406E-03
0.509E+02 -.143E+02 -.150E+02 -.540E+02 0.148E+02 0.150E+02 0.314E+01 -.428E+00 -.178E+00 0.556E-03 0.424E-04 0.132E-03
-.925E+01 -.255E+02 -.484E+02 0.107E+02 0.268E+02 0.508E+02 -.144E+01 -.130E+01 -.248E+01 -.450E-03 -.143E-03 -.326E-03
-.311E+01 -.414E+02 0.156E+02 0.531E+01 0.450E+02 -.174E+02 -.279E+01 -.303E+01 0.208E+01 -.374E-03 -.543E-03 0.347E-03
-.389E+01 -.283E+02 0.465E+02 0.346E+01 0.294E+02 -.489E+02 0.424E-01 -.120E+01 0.286E+01 -.307E-03 0.107E-03 0.134E-04
-.370E+02 -.344E+02 -.188E+02 0.386E+02 0.358E+02 0.204E+02 -.200E+01 -.158E+01 -.169E+01 -.365E-03 -.719E-05 0.260E-03
0.312E+02 -.314E+02 -.387E+01 -.340E+02 0.297E+02 0.559E+01 0.325E+01 0.279E+01 -.221E+01 -.196E-03 -.980E-03 0.421E-03
-----------------------------------------------------------------------------------------------
0.166E+01 -.167E+02 -.119E+02 0.924E-13 -.639E-13 -.444E-14 -.164E+01 0.167E+02 0.119E+02 -.170E-01 0.112E-01 0.178E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70220 2.28043 4.89901 -0.028165 -0.132329 -0.002528
5.58524 4.71865 4.17703 0.292690 0.465641 -0.277141
3.22353 3.53938 6.75461 -0.042050 -0.085177 0.093724
3.51238 5.76362 5.25958 0.417390 -0.209240 -0.100212
3.29769 2.24317 5.74691 -0.027448 -0.081525 0.036417
6.00252 3.19320 4.49069 0.063773 -0.327972 -0.024537
2.92971 5.15568 6.67871 0.075367 -0.070257 0.016353
4.94657 6.20186 4.45223 -0.222703 -0.702878 0.358732
3.28960 1.00763 6.57281 0.002877 0.019036 0.020361
2.13980 2.25969 4.80238 0.091096 0.019441 -0.004889
6.54297 2.63470 3.23591 0.159604 -0.175693 -0.076478
6.98587 3.21807 5.60509 0.073009 -0.146682 0.073359
1.45725 5.37023 6.74669 0.063462 0.087143 -0.133685
3.61746 5.78183 7.84554 0.001169 0.009961 -0.093999
3.79589 8.01778 4.65261 -0.596887 0.498727 0.224877
4.87322 6.80501 3.07259 -0.394120 -0.092474 0.457243
5.90994 6.99178 5.30770 -0.418672 -0.155908 -0.085511
3.28900 7.54245 5.01049 0.489608 1.080187 -0.482088
-----------------------------------------------------------------------------------
total drift: 0.004757 -0.019593 0.000761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5387125157 eV
energy without entropy= -90.5618778505 energy(sigma->0) = -90.54643429
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.233 2.999 0.005 4.236
3 1.238 2.971 0.005 4.215
4 1.238 2.960 0.005 4.202
5 0.672 0.959 0.307 1.937
6 0.674 0.973 0.325 1.972
7 0.672 0.955 0.303 1.931
8 0.668 0.915 0.285 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
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 0.159 0.001 0.000 0.160
16 0.149 0.001 0.000 0.149
17 0.149 0.001 0.000 0.149
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.72 1.24 26.10
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 157.550
User time (sec): 156.674
System time (sec): 0.876
Elapsed time (sec): 157.708
Maximum memory used (kb): 892488.
Average memory used (kb): N/A
Minor page faults: 167486
Major page faults: 0
Voluntary context switches: 3993