./iterations/neb0_image02_iter22_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:29:23
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 0.469 0.238 0.474- 5 1.64 6 1.65
2 0.549 0.476 0.373- 6 1.65 8 1.65
3 0.333 0.378 0.661- 7 1.64 5 1.65
4 0.282 0.637 0.609- 18 1.02 7 1.62
5 0.329 0.246 0.561- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.599 0.331 0.432- 11 1.50 12 1.51 2 1.65 1 1.65
7 0.271 0.518 0.718- 13 1.49 14 1.51 4 1.62 3 1.64
8 0.527 0.640 0.378- 16 1.47 17 1.47 15 1.51 2 1.65
9 0.321 0.122 0.645- 5 1.49
10 0.214 0.255 0.467- 5 1.50
11 0.671 0.249 0.330- 6 1.50
12 0.687 0.345 0.553- 6 1.51
13 0.125 0.496 0.736- 7 1.49
14 0.342 0.540 0.849- 7 1.51
15 0.387 0.692 0.354- 8 1.51
16 0.605 0.702 0.271- 8 1.47
17 0.565 0.685 0.513- 8 1.47
18 0.335 0.723 0.606- 4 1.02
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)
0.468885260 0.238370450 0.474374830
0.548951690 0.476290150 0.372757880
0.332548520 0.377761200 0.660630680
0.282006310 0.636570660 0.608739970
0.329456520 0.245752760 0.561310530
0.598781040 0.330801250 0.431748670
0.270675580 0.518212840 0.718362070
0.527044240 0.639738980 0.378493900
0.320761940 0.122293020 0.645145810
0.213960130 0.254738390 0.466761920
0.671344150 0.248648990 0.329519890
0.686793110 0.344983970 0.553068910
0.124620390 0.496297060 0.736492610
0.342141980 0.540079190 0.849282930
0.386928150 0.691578540 0.353791760
0.605062090 0.701945570 0.270867790
0.564699130 0.685353700 0.513422180
0.335425920 0.723101240 0.606285650
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)
0.46888526 0.23837045 0.47437483
0.54895169 0.47629015 0.37275788
0.33254852 0.37776120 0.66063068
0.28200631 0.63657066 0.60873997
0.32945652 0.24575276 0.56131053
0.59878104 0.33080125 0.43174867
0.27067558 0.51821284 0.71836207
0.52704424 0.63973898 0.37849390
0.32076194 0.12229302 0.64514581
0.21396013 0.25473839 0.46676192
0.67134415 0.24864899 0.32951989
0.68679311 0.34498397 0.55306891
0.12462039 0.49629706 0.73649261
0.34214198 0.54007919 0.84928293
0.38692815 0.69157854 0.35379176
0.60506209 0.70194557 0.27086779
0.56469913 0.68535370 0.51342218
0.33542592 0.72310124 0.60628565
position of ions in cartesian coordinates (Angst):
4.68885260 2.38370450 4.74374830
5.48951690 4.76290150 3.72757880
3.32548520 3.77761200 6.60630680
2.82006310 6.36570660 6.08739970
3.29456520 2.45752760 5.61310530
5.98781040 3.30801250 4.31748670
2.70675580 5.18212840 7.18362070
5.27044240 6.39738980 3.78493900
3.20761940 1.22293020 6.45145810
2.13960130 2.54738390 4.66761920
6.71344150 2.48648990 3.29519890
6.86793110 3.44983970 5.53068910
1.24620390 4.96297060 7.36492610
3.42141980 5.40079190 8.49282930
3.86928150 6.91578540 3.53791760
6.05062090 7.01945570 2.70867790
5.64699130 6.85353700 5.13422180
3.35425920 7.23101240 6.06285650
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4060 (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) : 0.3662458E+03 (-0.1428242E+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 = 892.40094921
-Hartree energ DENC = -2689.21811184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77368554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00076744
eigenvalues EBANDS = -269.43631968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.24578867 eV
energy without entropy = 366.24502122 energy(sigma->0) = 366.24553285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3621020E+03 (-0.3476889E+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 = 892.40094921
-Hartree energ DENC = -2689.21811184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77368554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00341477
eigenvalues EBANDS = -631.54096491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.14379077 eV
energy without entropy = 4.14037599 energy(sigma->0) = 4.14265251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9952561E+02 (-0.9918114E+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 = 892.40094921
-Hartree energ DENC = -2689.21811184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77368554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02311995
eigenvalues EBANDS = -731.08627869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38181784 eV
energy without entropy = -95.40493779 energy(sigma->0) = -95.38952449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4513101E+01 (-0.4502153E+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 = 892.40094921
-Hartree energ DENC = -2689.21811184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77368554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03389317
eigenvalues EBANDS = -735.61015328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89491921 eV
energy without entropy = -99.92881238 energy(sigma->0) = -99.90621693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8804906E-01 (-0.8800302E-01)
number of electron 50.0000033 magnetization
augmentation part 2.6722631 magnetization
Broyden mixing:
rms(total) = 0.22162E+01 rms(broyden)= 0.22152E+01
rms(prec ) = 0.27267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2689.21811184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77368554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03341909
eigenvalues EBANDS = -735.69772827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98296827 eV
energy without entropy = -100.01638736 energy(sigma->0) = -99.99410797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8581902E+01 (-0.3074958E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1111063 magnetization
Broyden mixing:
rms(total) = 0.11622E+01 rms(broyden)= 0.11618E+01
rms(prec ) = 0.12962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2791.70320937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47833172
PAW double counting = 3099.64381201 -3038.05653668
entropy T*S EENTRO = 0.02002490
eigenvalues EBANDS = -629.81958940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40106641 eV
energy without entropy = -91.42109131 energy(sigma->0) = -91.40774138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8194910E+00 (-0.1804323E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0242886 magnetization
Broyden mixing:
rms(total) = 0.48237E+00 rms(broyden)= 0.48231E+00
rms(prec ) = 0.59022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.1379 1.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2817.23801043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.51769670
PAW double counting = 4706.83839113 -4645.36875859
entropy T*S EENTRO = 0.02148653
eigenvalues EBANDS = -605.38848112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58157538 eV
energy without entropy = -90.60306190 energy(sigma->0) = -90.58873755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3858062E+00 (-0.5831574E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0474826 magnetization
Broyden mixing:
rms(total) = 0.16785E+00 rms(broyden)= 0.16783E+00
rms(prec ) = 0.22997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
2.1949 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2832.10827966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.74421943
PAW double counting = 5412.09426749 -5350.62576349
entropy T*S EENTRO = 0.02122156
eigenvalues EBANDS = -591.35753497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19576923 eV
energy without entropy = -90.21699079 energy(sigma->0) = -90.20284308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8764071E-01 (-0.1411813E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0506110 magnetization
Broyden mixing:
rms(total) = 0.44296E-01 rms(broyden)= 0.44271E-01
rms(prec ) = 0.87890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.3373 1.1107 1.1107 1.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2848.18339674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77035839
PAW double counting = 5713.23519542 -5651.82356768
entropy T*S EENTRO = 0.02124463
eigenvalues EBANDS = -576.16406294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10812851 eV
energy without entropy = -90.12937315 energy(sigma->0) = -90.11521006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7056301E-02 (-0.3778474E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0408844 magnetization
Broyden mixing:
rms(total) = 0.30269E-01 rms(broyden)= 0.30257E-01
rms(prec ) = 0.54994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
2.2475 2.2475 1.1033 1.1033 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2856.20994059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10788398
PAW double counting = 5748.75864705 -5687.36016504
entropy T*S EENTRO = 0.02200261
eigenvalues EBANDS = -568.45560062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10107221 eV
energy without entropy = -90.12307482 energy(sigma->0) = -90.10840642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3586503E-02 (-0.6628974E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0418361 magnetization
Broyden mixing:
rms(total) = 0.16407E-01 rms(broyden)= 0.16405E-01
rms(prec ) = 0.35270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5145
2.6151 2.0476 1.0454 1.0454 1.1667 1.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2858.25891152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11110925
PAW double counting = 5705.46218119 -5644.03569494
entropy T*S EENTRO = 0.02206386
eigenvalues EBANDS = -566.44150695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10465871 eV
energy without entropy = -90.12672257 energy(sigma->0) = -90.11201333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2987756E-02 (-0.5337153E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0453979 magnetization
Broyden mixing:
rms(total) = 0.11042E-01 rms(broyden)= 0.11033E-01
rms(prec ) = 0.22816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
2.6337 2.6337 0.9546 1.1332 1.1332 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2860.46336587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16821034
PAW double counting = 5698.45675564 -5637.01772135
entropy T*S EENTRO = 0.02186867
eigenvalues EBANDS = -564.30949431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10764647 eV
energy without entropy = -90.12951514 energy(sigma->0) = -90.11493603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3177381E-02 (-0.8267511E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0457573 magnetization
Broyden mixing:
rms(total) = 0.78457E-02 rms(broyden)= 0.78452E-02
rms(prec ) = 0.15144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
3.5278 2.3353 2.1658 0.9438 1.0846 1.0846 1.1178 1.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2861.51377159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15637457
PAW double counting = 5677.38734971 -5615.94175990
entropy T*S EENTRO = 0.02208499
eigenvalues EBANDS = -563.25720203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11082385 eV
energy without entropy = -90.13290884 energy(sigma->0) = -90.11818551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3082372E-02 (-0.1700580E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0438117 magnetization
Broyden mixing:
rms(total) = 0.52586E-02 rms(broyden)= 0.52540E-02
rms(prec ) = 0.90732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7494
4.5359 2.6435 2.2432 1.1354 1.1354 0.9321 1.0131 1.0529 1.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2863.07044694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19706695
PAW double counting = 5691.25099811 -5629.80749356
entropy T*S EENTRO = 0.02218965
eigenvalues EBANDS = -561.74232084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11390622 eV
energy without entropy = -90.13609588 energy(sigma->0) = -90.12130277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.2322264E-02 (-0.5007234E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0437699 magnetization
Broyden mixing:
rms(total) = 0.27714E-02 rms(broyden)= 0.27694E-02
rms(prec ) = 0.48986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7451
5.1366 2.6837 2.2268 1.0589 1.0589 1.3338 1.0882 1.0882 0.9351 0.8406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2863.34063775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19330785
PAW double counting = 5689.57403297 -5628.13038405
entropy T*S EENTRO = 0.02204405
eigenvalues EBANDS = -561.47069196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11622849 eV
energy without entropy = -90.13827254 energy(sigma->0) = -90.12357650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1236202E-02 (-0.1906447E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0442847 magnetization
Broyden mixing:
rms(total) = 0.21908E-02 rms(broyden)= 0.21899E-02
rms(prec ) = 0.35429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8864
6.1990 3.0508 2.4899 1.9096 1.1073 1.1073 0.9207 0.9955 0.9955 0.9873
0.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2863.42764007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19001124
PAW double counting = 5688.47266513 -5627.02737431
entropy T*S EENTRO = 0.02205394
eigenvalues EBANDS = -561.38328103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11746469 eV
energy without entropy = -90.13951863 energy(sigma->0) = -90.12481600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9877640E-03 (-0.1284678E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0446491 magnetization
Broyden mixing:
rms(total) = 0.15274E-02 rms(broyden)= 0.15270E-02
rms(prec ) = 0.21539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
6.5058 3.0870 2.4522 2.1319 1.0188 1.0188 1.0762 1.0762 1.1693 0.8949
1.0233 1.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2863.49484654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18806021
PAW double counting = 5689.59022375 -5628.14408437
entropy T*S EENTRO = 0.02206273
eigenvalues EBANDS = -561.31596864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11845245 eV
energy without entropy = -90.14051518 energy(sigma->0) = -90.12580670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2951444E-03 (-0.9450708E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0441655 magnetization
Broyden mixing:
rms(total) = 0.10936E-02 rms(broyden)= 0.10922E-02
rms(prec ) = 0.14954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9509
6.9816 3.8067 2.6515 2.4086 1.6377 0.9983 0.9983 1.0792 1.0792 1.0198
1.0198 0.9141 0.7667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2863.50835025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18877119
PAW double counting = 5690.61506388 -5629.16968896
entropy T*S EENTRO = 0.02208181
eigenvalues EBANDS = -561.30272568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11874760 eV
energy without entropy = -90.14082941 energy(sigma->0) = -90.12610820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1402835E-03 (-0.1664189E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0441433 magnetization
Broyden mixing:
rms(total) = 0.10491E-02 rms(broyden)= 0.10491E-02
rms(prec ) = 0.13345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9346
7.2137 3.9914 2.6800 2.3188 1.9155 0.9942 0.9942 0.9419 0.9310 0.9310
1.0784 1.0784 1.0081 1.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2863.48515639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18764957
PAW double counting = 5690.72247966 -5629.27707227
entropy T*S EENTRO = 0.02207346
eigenvalues EBANDS = -561.32496232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11888788 eV
energy without entropy = -90.14096134 energy(sigma->0) = -90.12624570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3655344E-04 (-0.9163173E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0441458 magnetization
Broyden mixing:
rms(total) = 0.52620E-03 rms(broyden)= 0.52599E-03
rms(prec ) = 0.66470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9608
7.5107 4.3374 2.5937 2.5937 1.7626 1.4616 1.0277 1.0277 1.0684 1.0684
1.1174 1.1174 0.8991 0.9134 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2863.48723936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18821336
PAW double counting = 5690.72591417 -5629.28077798
entropy T*S EENTRO = 0.02206324
eigenvalues EBANDS = -561.32319827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11892443 eV
energy without entropy = -90.14098767 energy(sigma->0) = -90.12627885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3547654E-04 (-0.9722834E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0442149 magnetization
Broyden mixing:
rms(total) = 0.19347E-03 rms(broyden)= 0.19285E-03
rms(prec ) = 0.25318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9503
7.7257 4.6033 2.6490 2.6490 1.8133 1.7117 1.0208 1.0208 1.0719 1.0719
1.0955 1.0955 0.9235 0.9235 0.9152 0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2863.46984678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18730020
PAW double counting = 5689.90200355 -5628.45684218
entropy T*S EENTRO = 0.02205562
eigenvalues EBANDS = -561.33973073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11895991 eV
energy without entropy = -90.14101553 energy(sigma->0) = -90.12631179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9433737E-05 (-0.3066589E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0442149 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40094921
-Hartree energ DENC = -2863.46454844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18700826
PAW double counting = 5689.77851501 -5628.33325268
entropy T*S EENTRO = 0.02205486
eigenvalues EBANDS = -561.34484676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11896934 eV
energy without entropy = -90.14102421 energy(sigma->0) = -90.12632097
--------------------------------------------------------------------------------------------------------
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 -79.5698 2 -79.7584 3 -79.5755 4 -79.7888 5 -93.1358
6 -93.1320 7 -92.9404 8 -92.7895 9 -39.6968 10 -39.6527
11 -39.5209 12 -39.4818 13 -39.3500 14 -39.5295 15 -39.5429
16 -39.7616 17 -39.9011 18 -43.7041
E-fermi : -5.6983 XC(G=0): -2.6508 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1424 2.00000
2 -23.9502 2.00000
3 -23.6044 2.00000
4 -23.2456 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.736 20.534 0.059 0.027 -0.008 -0.075 -0.035 0.010
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-0.022 0.027 0.012 -10.227 0.060 -0.016 12.630 -0.080
0.006 -0.008 -0.037 0.060 -10.320 0.049 -0.080 12.754
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total augmentation occupancy for first ion, spin component: 1
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0.161 0.152 2.266 -0.019 0.070 0.283 -0.015 0.051
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-0.008 -0.004 0.051 -0.082 0.409 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -53.88040 1071.31989 -125.04064 -69.33259 -49.48082 -590.20943
Hartree 719.89900 1454.98347 688.59671 -62.07842 -24.37556 -431.88379
E(xc) -204.04694 -203.05631 -204.21091 0.08141 -0.00610 -0.29216
Local -1254.04513 -3068.95033 -1158.93693 138.51244 71.43148 1011.52684
n-local 15.89723 16.74804 16.27871 -0.48526 -1.49021 -0.07076
augment 7.82117 5.96296 8.29556 -0.46146 0.23031 0.34031
Kinetic 757.00396 709.50730 764.79630 -5.71790 3.64967 9.49309
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8180485 -5.9519268 -2.6881317 0.5182099 -0.0412268 -1.0958990
in kB -6.1171907 -9.5360422 -4.3068637 0.8302642 -0.0660526 -1.7558245
external PRESSURE = -6.6533655 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.186E+03 0.630E+02 0.361E+02 -.205E+03 -.718E+02 -.263E+01 0.192E+02 0.886E+01 0.390E-04 -.856E-03 0.237E-03
-.600E+02 -.423E+02 0.134E+03 0.551E+02 0.383E+02 -.146E+03 0.497E+01 0.377E+01 0.128E+02 0.237E-03 0.230E-03 0.604E-04
0.187E+02 0.553E+02 -.132E+03 -.612E+01 -.575E+02 0.140E+03 -.124E+02 0.179E+01 -.862E+01 -.173E-04 -.287E-03 0.317E-03
0.922E+02 -.149E+03 0.288E+02 -.111E+03 0.142E+03 -.521E+02 0.200E+02 0.919E+01 0.226E+02 -.411E-03 0.569E-03 -.300E-04
0.117E+03 0.132E+03 -.450E+01 -.120E+03 -.134E+03 0.389E+01 0.252E+01 0.228E+01 0.766E+00 -.410E-03 -.210E-03 0.415E-03
-.164E+03 0.581E+02 0.243E+02 0.167E+03 -.606E+02 -.230E+02 -.354E+01 0.225E+01 -.110E+01 0.850E-03 -.124E-02 0.512E-03
0.773E+02 -.358E+02 -.155E+03 -.799E+02 0.361E+02 0.158E+03 0.228E+01 -.102E+01 -.198E+01 -.764E-04 0.520E-03 -.388E-03
-.215E+02 -.139E+03 0.474E+02 0.220E+02 0.144E+03 -.473E+02 -.101E+01 -.496E+01 -.247E+00 -.181E-03 0.176E-02 0.106E-03
0.119E+02 0.420E+02 -.256E+02 -.120E+02 -.445E+02 0.273E+02 0.181E+00 0.257E+01 -.176E+01 -.575E-04 -.835E-04 0.210E-04
0.442E+02 0.130E+02 0.281E+02 -.466E+02 -.128E+02 -.300E+02 0.240E+01 -.187E+00 0.199E+01 -.666E-04 -.637E-04 0.634E-04
-.333E+02 0.272E+02 0.322E+02 0.347E+02 -.286E+02 -.343E+02 -.152E+01 0.177E+01 0.209E+01 0.104E-03 -.172E-03 -.226E-04
-.421E+02 0.346E+01 -.307E+02 0.437E+02 -.300E+01 0.330E+02 -.180E+01 -.219E+00 -.247E+01 0.123E-03 -.786E-04 0.923E-04
0.493E+02 0.145E+01 -.199E+02 -.524E+02 -.187E+01 0.204E+02 0.311E+01 0.462E+00 -.362E+00 -.340E-04 0.971E-05 0.301E-05
-.112E+02 -.112E+02 -.469E+02 0.125E+02 0.117E+02 0.493E+02 -.144E+01 -.365E+00 -.267E+01 -.414E-05 0.362E-04 0.260E-04
0.272E+02 -.259E+02 0.230E+02 -.297E+02 0.265E+02 -.235E+02 0.275E+01 -.108E+01 0.495E+00 0.897E-05 0.162E-03 0.419E-04
-.227E+02 -.265E+02 0.316E+02 0.249E+02 0.280E+02 -.342E+02 -.167E+01 -.139E+01 0.241E+01 0.967E-05 0.186E-03 -.241E-04
-.237E+02 -.288E+02 -.254E+02 0.247E+02 0.299E+02 0.286E+02 -.817E+00 -.945E+00 -.291E+01 -.454E-04 0.163E-03 0.364E-04
-.339E+02 -.875E+02 -.290E+01 0.365E+02 0.915E+02 0.282E+01 -.357E+01 -.604E+01 0.380E+00 -.293E-03 -.383E-03 0.224E-04
-----------------------------------------------------------------------------------------------
-.784E+01 -.270E+02 -.303E+02 0.639E-13 0.284E-13 -.395E-13 0.782E+01 0.271E+02 0.303E+02 -.225E-03 0.265E-03 0.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68885 2.38370 4.74375 -0.128867 0.094216 0.033828
5.48952 4.76290 3.72758 -0.015626 -0.209321 -0.033366
3.32549 3.77761 6.60631 0.146089 -0.461480 -0.338959
2.82006 6.36571 6.08740 1.077402 2.485648 -0.665331
3.29457 2.45753 5.61311 0.070047 0.286212 0.152680
5.98781 3.30801 4.31749 0.061776 -0.288836 0.159776
2.70676 5.18213 7.18362 -0.247636 -0.655667 0.819093
5.27044 6.39739 3.78494 -0.524894 -0.036632 -0.153586
3.20762 1.22293 6.45146 0.023505 0.097140 -0.054685
2.13960 2.54738 4.66762 0.056593 0.005545 0.069991
6.71344 2.48649 3.29520 -0.142165 0.357753 -0.036967
6.86793 3.44984 5.53069 -0.174663 0.240058 -0.204145
1.24620 4.96297 7.36493 -0.010431 0.044688 0.101319
3.42142 5.40079 8.49283 -0.104421 0.205126 -0.308584
3.86928 6.91579 3.53792 0.199172 -0.494979 0.053371
6.05062 7.01946 2.70868 0.464952 0.127966 -0.177458
5.64699 6.85354 5.13422 0.247248 0.233673 0.286075
3.35426 7.23101 6.06286 -0.998081 -2.031110 0.296946
-----------------------------------------------------------------------------------
total drift: -0.022148 0.009374 0.002184
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1189693447 eV
energy without entropy= -90.1410242088 energy(sigma->0) = -90.12632097
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.968 0.005 4.211
2 1.230 2.975 0.004 4.209
3 1.234 2.976 0.004 4.214
4 1.237 2.949 0.008 4.194
5 0.669 0.947 0.300 1.917
6 0.667 0.942 0.299 1.908
7 0.671 0.967 0.319 1.957
8 0.686 0.981 0.206 1.872
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.153 0.001 0.000 0.154
14 0.150 0.001 0.000 0.150
15 0.148 0.001 0.000 0.149
16 0.154 0.001 0.000 0.154
17 0.154 0.001 0.000 0.154
18 0.138 0.005 0.000 0.143
--------------------------------------------------
tot 9.13 15.72 1.15 25.99
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.738
User time (sec): 157.514
System time (sec): 1.224
Elapsed time (sec): 159.013
Maximum memory used (kb): 893380.
Average memory used (kb): N/A
Minor page faults: 153927
Major page faults: 0
Voluntary context switches: 4908