iterations/neb0_image03_iter248_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:04:57
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 0.456 0.267 0.489- 6 1.64 5 1.64
2 0.536 0.494 0.368- 6 1.64 8 1.65
3 0.304 0.353 0.697- 5 1.64 7 1.64
4 0.309 0.621 0.633- 18 0.96 7 1.66
5 0.324 0.240 0.581- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.584 0.350 0.430- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.254 0.505 0.738- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.565 0.657 0.362- 16 1.49 17 1.49 15 1.50 2 1.65
9 0.341 0.109 0.649- 5 1.48
10 0.206 0.239 0.489- 5 1.49
11 0.644 0.269 0.319- 6 1.49
12 0.683 0.375 0.540- 6 1.50
13 0.106 0.506 0.742- 7 1.49
14 0.317 0.538 0.868- 7 1.48
15 0.434 0.723 0.331- 8 1.50
16 0.664 0.686 0.255- 8 1.49
17 0.620 0.707 0.492- 8 1.49
18 0.263 0.632 0.549- 4 0.96
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)
0.456237230 0.267461140 0.488749140
0.535977830 0.493983930 0.368320170
0.303718430 0.353464530 0.696556000
0.308938180 0.620550840 0.632586340
0.323577960 0.239698650 0.580702920
0.584441880 0.350058670 0.429732760
0.254436080 0.504756540 0.738229910
0.564854040 0.656762460 0.362325950
0.341232680 0.109413580 0.648905700
0.206150600 0.239345750 0.489154970
0.643818650 0.269055350 0.319359080
0.683151580 0.375146020 0.539690540
0.105744830 0.505888490 0.742331660
0.316990300 0.538255400 0.868165930
0.434069670 0.723382680 0.331314800
0.663743030 0.686351940 0.254680560
0.620288910 0.707133720 0.491595530
0.262714300 0.631808370 0.548655660
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)
0.45623723 0.26746114 0.48874914
0.53597783 0.49398393 0.36832017
0.30371843 0.35346453 0.69655600
0.30893818 0.62055084 0.63258634
0.32357796 0.23969865 0.58070292
0.58444188 0.35005867 0.42973276
0.25443608 0.50475654 0.73822991
0.56485404 0.65676246 0.36232595
0.34123268 0.10941358 0.64890570
0.20615060 0.23934575 0.48915497
0.64381865 0.26905535 0.31935908
0.68315158 0.37514602 0.53969054
0.10574483 0.50588849 0.74233166
0.31699030 0.53825540 0.86816593
0.43406967 0.72338268 0.33131480
0.66374303 0.68635194 0.25468056
0.62028891 0.70713372 0.49159553
0.26271430 0.63180837 0.54865566
position of ions in cartesian coordinates (Angst):
4.56237230 2.67461140 4.88749140
5.35977830 4.93983930 3.68320170
3.03718430 3.53464530 6.96556000
3.08938180 6.20550840 6.32586340
3.23577960 2.39698650 5.80702920
5.84441880 3.50058670 4.29732760
2.54436080 5.04756540 7.38229910
5.64854040 6.56762460 3.62325950
3.41232680 1.09413580 6.48905700
2.06150600 2.39345750 4.89154970
6.43818650 2.69055350 3.19359080
6.83151580 3.75146020 5.39690540
1.05744830 5.05888490 7.42331660
3.16990300 5.38255400 8.68165930
4.34069670 7.23382680 3.31314800
6.63743030 6.86351940 2.54680560
6.20288910 7.07133720 4.91595530
2.62714300 6.31808370 5.48655660
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3633386E+03 (-0.1432500E+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 = 844.28272167
-Hartree energ DENC = -2638.71006721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78781479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01158763
eigenvalues EBANDS = -274.75826179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.33861308 eV
energy without entropy = 363.32702545 energy(sigma->0) = 363.33475054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3623851E+03 (-0.3521271E+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 = 844.28272167
-Hartree energ DENC = -2638.71006721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78781479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00253826
eigenvalues EBANDS = -637.13429907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.95352643 eV
energy without entropy = 0.95098817 energy(sigma->0) = 0.95268034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9700997E+02 (-0.9670023E+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 = 844.28272167
-Hartree energ DENC = -2638.71006721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78781479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02232973
eigenvalues EBANDS = -734.16405951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05644254 eV
energy without entropy = -96.07877227 energy(sigma->0) = -96.06388579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4254456E+01 (-0.4244171E+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 = 844.28272167
-Hartree energ DENC = -2638.71006721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78781479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02640016
eigenvalues EBANDS = -738.42258565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31089825 eV
energy without entropy = -100.33729841 energy(sigma->0) = -100.31969831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8256534E-01 (-0.8253899E-01)
number of electron 49.9999991 magnetization
augmentation part 2.6769484 magnetization
Broyden mixing:
rms(total) = 0.22254E+01 rms(broyden)= 0.22244E+01
rms(prec ) = 0.27379E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2638.71006721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78781479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02610316
eigenvalues EBANDS = -738.50485399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39346359 eV
energy without entropy = -100.41956675 energy(sigma->0) = -100.40216464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8672829E+01 (-0.3133807E+01)
number of electron 49.9999995 magnetization
augmentation part 2.1124053 magnetization
Broyden mixing:
rms(total) = 0.11706E+01 rms(broyden)= 0.11702E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2742.35240980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57055008
PAW double counting = 3106.82173565 -3045.24238138
entropy T*S EENTRO = 0.02537455
eigenvalues EBANDS = -631.46137654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72063457 eV
energy without entropy = -91.74600912 energy(sigma->0) = -91.72909275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8378449E+00 (-0.1796682E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0264321 magnetization
Broyden mixing:
rms(total) = 0.48421E+00 rms(broyden)= 0.48414E+00
rms(prec ) = 0.59206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1327 1.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2768.73068851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66844872
PAW double counting = 4729.76643592 -4668.29634844
entropy T*S EENTRO = 0.02465714
eigenvalues EBANDS = -606.23316731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88278962 eV
energy without entropy = -90.90744676 energy(sigma->0) = -90.89100866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3919215E+00 (-0.5538388E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0480565 magnetization
Broyden mixing:
rms(total) = 0.16940E+00 rms(broyden)= 0.16939E+00
rms(prec ) = 0.23220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.1953 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2784.08263422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92582134
PAW double counting = 5446.40151317 -5384.93695089
entropy T*S EENTRO = 0.02412979
eigenvalues EBANDS = -591.74062014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49086808 eV
energy without entropy = -90.51499787 energy(sigma->0) = -90.49891134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9182656E-01 (-0.1333190E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0519045 magnetization
Broyden mixing:
rms(total) = 0.43529E-01 rms(broyden)= 0.43508E-01
rms(prec ) = 0.88389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
2.3873 1.1083 1.1083 1.4902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2800.19978328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95901672
PAW double counting = 5751.10926396 -5689.69859716
entropy T*S EENTRO = 0.02363840
eigenvalues EBANDS = -576.51045302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39904152 eV
energy without entropy = -90.42267991 energy(sigma->0) = -90.40692098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6501811E-02 (-0.4905351E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0411296 magnetization
Broyden mixing:
rms(total) = 0.33736E-01 rms(broyden)= 0.33720E-01
rms(prec ) = 0.58133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
2.2025 2.2025 0.9242 1.1299 1.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2808.85026693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32811823
PAW double counting = 5787.71338864 -5726.31787827
entropy T*S EENTRO = 0.02302650
eigenvalues EBANDS = -568.20680074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39253971 eV
energy without entropy = -90.41556621 energy(sigma->0) = -90.40021521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4625126E-02 (-0.9478322E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0457492 magnetization
Broyden mixing:
rms(total) = 0.11861E-01 rms(broyden)= 0.11853E-01
rms(prec ) = 0.33005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
2.6561 2.1442 1.0559 1.0559 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2809.65253075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25614159
PAW double counting = 5728.54272192 -5667.10930249
entropy T*S EENTRO = 0.02316097
eigenvalues EBANDS = -567.37522894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39716483 eV
energy without entropy = -90.42032580 energy(sigma->0) = -90.40488516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2903856E-02 (-0.4894718E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0468913 magnetization
Broyden mixing:
rms(total) = 0.12058E-01 rms(broyden)= 0.12054E-01
rms(prec ) = 0.23433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
2.7420 2.7420 1.1965 1.1965 0.9758 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2812.57382298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35461991
PAW double counting = 5735.70709575 -5674.26709741
entropy T*S EENTRO = 0.02297863
eigenvalues EBANDS = -564.56171545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40006869 eV
energy without entropy = -90.42304732 energy(sigma->0) = -90.40772823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.4153160E-02 (-0.1808127E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0460669 magnetization
Broyden mixing:
rms(total) = 0.85550E-02 rms(broyden)= 0.85528E-02
rms(prec ) = 0.14661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
3.4753 2.3227 2.3227 0.9376 1.1024 1.1024 1.0431 1.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2813.83059748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34886364
PAW double counting = 5717.61846868 -5656.17103418
entropy T*S EENTRO = 0.02266865
eigenvalues EBANDS = -563.31046402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40422185 eV
energy without entropy = -90.42689050 energy(sigma->0) = -90.41177807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3074867E-02 (-0.1058994E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0446640 magnetization
Broyden mixing:
rms(total) = 0.55614E-02 rms(broyden)= 0.55599E-02
rms(prec ) = 0.87347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7637
4.5489 2.5139 2.4355 1.1738 1.1738 1.1026 0.9115 1.0066 1.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2815.15597361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39405863
PAW double counting = 5734.01594921 -5672.56967778
entropy T*S EENTRO = 0.02256596
eigenvalues EBANDS = -562.03209200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40729672 eV
energy without entropy = -90.42986267 energy(sigma->0) = -90.41481870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2168019E-02 (-0.3724827E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0444312 magnetization
Broyden mixing:
rms(total) = 0.28832E-02 rms(broyden)= 0.28820E-02
rms(prec ) = 0.48923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8820
5.7639 2.7164 2.2192 1.8500 1.0517 1.0517 1.1327 1.1327 0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2815.50129985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39372575
PAW double counting = 5729.19641248 -5667.75102310
entropy T*S EENTRO = 0.02258140
eigenvalues EBANDS = -561.68773428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40946473 eV
energy without entropy = -90.43204613 energy(sigma->0) = -90.41699187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1414734E-02 (-0.3101609E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0455845 magnetization
Broyden mixing:
rms(total) = 0.22545E-02 rms(broyden)= 0.22529E-02
rms(prec ) = 0.33723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
5.9860 3.0299 2.6023 1.6255 1.6255 1.0658 1.0658 1.1380 1.1380 0.9267
0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2815.38421476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37872674
PAW double counting = 5725.25064946 -5663.80297855
entropy T*S EENTRO = 0.02258960
eigenvalues EBANDS = -561.79352482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41087947 eV
energy without entropy = -90.43346907 energy(sigma->0) = -90.41840934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.7720453E-03 (-0.1167521E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0453050 magnetization
Broyden mixing:
rms(total) = 0.10057E-02 rms(broyden)= 0.10051E-02
rms(prec ) = 0.14076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9628
6.4198 3.4053 2.5550 2.2723 1.7497 1.0649 1.0649 1.1293 1.1293 0.9738
0.9282 0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2815.46936220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38143998
PAW double counting = 5728.88051915 -5667.43405811
entropy T*S EENTRO = 0.02254714
eigenvalues EBANDS = -561.71061033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41165151 eV
energy without entropy = -90.43419865 energy(sigma->0) = -90.41916723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2514202E-03 (-0.5671986E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0450501 magnetization
Broyden mixing:
rms(total) = 0.10417E-02 rms(broyden)= 0.10411E-02
rms(prec ) = 0.13408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9636
7.0734 3.8067 2.5660 2.1959 1.4929 1.0750 1.0750 1.1466 1.1466 0.9560
0.9560 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2815.43577621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37901373
PAW double counting = 5729.02008008 -5667.57378776
entropy T*S EENTRO = 0.02252292
eigenvalues EBANDS = -561.74182856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41190293 eV
energy without entropy = -90.43442586 energy(sigma->0) = -90.41941057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4559001E-04 (-0.6250215E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0450981 magnetization
Broyden mixing:
rms(total) = 0.47027E-03 rms(broyden)= 0.47015E-03
rms(prec ) = 0.65557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9665
7.1958 4.0388 2.5367 2.2730 1.4294 1.4294 1.0774 1.0774 1.3390 1.1404
1.1404 0.9151 0.9151 1.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2815.42438272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37838813
PAW double counting = 5728.59123302 -5667.14478949
entropy T*S EENTRO = 0.02252997
eigenvalues EBANDS = -561.75280030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41194852 eV
energy without entropy = -90.43447849 energy(sigma->0) = -90.41945851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.6695314E-04 (-0.2038985E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0452983 magnetization
Broyden mixing:
rms(total) = 0.53901E-03 rms(broyden)= 0.53839E-03
rms(prec ) = 0.69805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0337
7.6547 4.6779 2.8714 2.4926 1.9544 1.1086 1.1086 1.2293 1.2293 1.1279
1.1279 1.1507 0.9683 0.9017 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2815.40172221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37726073
PAW double counting = 5727.94172331 -5666.49501577
entropy T*S EENTRO = 0.02254374
eigenvalues EBANDS = -561.77467814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41201548 eV
energy without entropy = -90.43455922 energy(sigma->0) = -90.41953006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2493453E-04 (-0.4247402E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0452365 magnetization
Broyden mixing:
rms(total) = 0.22103E-03 rms(broyden)= 0.22096E-03
rms(prec ) = 0.28307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9760
7.7544 4.7285 2.8258 2.4697 2.0545 1.5041 1.1269 1.1269 1.0232 1.0232
1.1357 1.1357 0.9628 0.9628 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2815.41187543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37810041
PAW double counting = 5728.45072720 -5667.00429660
entropy T*S EENTRO = 0.02253532
eigenvalues EBANDS = -561.76510418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41204041 eV
energy without entropy = -90.43457574 energy(sigma->0) = -90.41955219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4056907E-05 (-0.1996938E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0452365 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.28272167
-Hartree energ DENC = -2815.41270864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37813100
PAW double counting = 5728.40380016 -5666.95736760
entropy T*S EENTRO = 0.02253196
eigenvalues EBANDS = -561.76430421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41204447 eV
energy without entropy = -90.43457643 energy(sigma->0) = -90.41955512
--------------------------------------------------------------------------------------------------------
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 -79.6964 2 -79.6198 3 -79.6353 4 -79.6354 5 -93.0842
6 -93.0909 7 -92.9672 8 -92.7356 9 -39.6401 10 -39.6349
11 -39.5848 12 -39.5867 13 -39.5823 14 -39.6319 15 -39.7024
16 -39.6491 17 -39.6309 18 -44.0548
E-fermi : -5.7713 XC(G=0): -2.6722 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2131 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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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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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
13.684 -16.767 -0.027 -0.016 0.002 0.034 0.020 -0.002
-16.767 20.574 0.035 0.020 -0.002 -0.044 -0.026 0.002
-0.027 0.035 -10.247 0.026 -0.049 12.657 -0.034 0.065
-0.016 0.020 0.026 -10.260 0.068 -0.034 12.675 -0.091
0.002 -0.002 -0.049 0.068 -10.337 0.065 -0.091 12.777
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0.020 -0.026 -0.034 12.675 -0.091 0.046 -15.577 0.122
-0.002 0.002 0.065 -0.091 12.777 -0.087 0.122 -15.714
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.095 0.054 -0.006 0.038 0.022 -0.002
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0.095 0.088 2.278 -0.051 0.100 0.281 -0.035 0.067
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-0.002 -0.001 0.067 -0.093 0.403 0.019 -0.026 0.075
------------------------ 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 -85.70933 869.43906 60.55089 54.56473 -121.17365 -594.44747
Hartree 684.29391 1333.59957 797.52127 22.58419 -62.39177 -444.10286
E(xc) -204.31225 -203.61578 -204.15811 0.09592 -0.16900 -0.21005
Local -1186.65388 -2764.91725 -1433.58913 -73.88298 175.39810 1034.80773
n-local 15.98007 16.03542 16.88747 -0.06793 -0.17519 0.41175
augment 7.87308 7.04785 6.92504 -0.10923 0.40172 -0.16338
Kinetic 757.71101 732.00522 745.30065 -3.32938 8.01508 3.77501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2843149 -2.8728609 -3.0288762 -0.1446773 -0.0947142 0.0707292
in kB -5.2620549 -4.6028327 -4.8527968 -0.2317987 -0.1517489 0.1133207
external PRESSURE = -4.9058948 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
-----------------------------------------------------------------------------------------------
-.335E+02 0.151E+03 0.560E+02 0.341E+02 -.162E+03 -.625E+02 -.582E+00 0.112E+02 0.658E+01 0.159E-03 -.300E-03 -.360E-04
-.172E+02 -.432E+02 0.127E+03 0.199E+01 0.399E+02 -.138E+03 0.152E+02 0.337E+01 0.111E+02 0.302E-03 0.161E-03 0.147E-03
0.455E+02 0.801E+02 -.150E+03 -.396E+02 -.868E+02 0.165E+03 -.585E+01 0.682E+01 -.151E+02 -.322E-03 -.130E-03 0.306E-03
-.229E+01 -.178E+03 -.213E+02 0.325E+02 0.196E+03 0.369E+02 -.300E+02 -.181E+02 -.153E+02 -.159E-04 0.648E-03 0.169E-03
0.939E+02 0.145E+03 0.509E+01 -.964E+02 -.148E+03 -.537E+01 0.251E+01 0.270E+01 0.198E+00 -.208E-03 0.235E-04 0.348E-03
-.155E+03 0.672E+02 0.290E+02 0.159E+03 -.677E+02 -.291E+02 -.368E+01 0.530E+00 0.693E-01 0.262E-03 -.127E-03 -.304E-04
0.943E+02 -.468E+02 -.136E+03 -.963E+02 0.485E+02 0.138E+03 0.213E+01 -.156E+01 -.212E+01 -.121E-03 -.132E-03 0.678E-04
-.476E+02 -.141E+03 0.433E+02 0.487E+02 0.144E+03 -.433E+02 -.122E+01 -.330E+01 0.324E-02 -.405E-04 0.271E-03 0.494E-05
0.288E+01 0.457E+02 -.210E+02 -.249E+01 -.486E+02 0.226E+02 -.391E+00 0.284E+01 -.149E+01 -.641E-04 -.108E-03 0.281E-04
0.436E+02 0.162E+02 0.275E+02 -.461E+02 -.162E+02 -.295E+02 0.247E+01 0.228E-01 0.195E+01 -.921E-04 -.284E-04 -.140E-05
-.294E+02 0.287E+02 0.348E+02 0.306E+02 -.304E+02 -.370E+02 -.125E+01 0.171E+01 0.234E+01 0.595E-04 -.693E-04 0.113E-04
-.436E+02 0.145E+01 -.276E+02 0.456E+02 -.988E+00 0.298E+02 -.203E+01 -.516E+00 -.227E+01 0.668E-04 -.202E-04 -.922E-06
0.492E+02 -.558E+01 -.143E+02 -.524E+02 0.559E+01 0.144E+02 0.315E+01 -.283E-01 -.993E-01 -.623E-04 0.132E-04 0.281E-04
-.813E+01 -.141E+02 -.469E+02 0.951E+01 0.148E+02 0.498E+02 -.138E+01 -.740E+00 -.285E+01 -.301E-04 0.460E-04 0.530E-04
0.244E+02 -.297E+02 0.189E+02 -.269E+02 0.310E+02 -.196E+02 0.265E+01 -.136E+01 0.646E+00 -.256E-04 0.866E-04 0.174E-04
-.284E+02 -.190E+02 0.300E+02 0.304E+02 0.196E+02 -.323E+02 -.206E+01 -.621E+00 0.224E+01 0.602E-05 0.674E-04 -.217E-04
-.242E+02 -.271E+02 -.240E+02 0.253E+02 0.281E+02 0.267E+02 -.114E+01 -.105E+01 -.269E+01 -.327E-04 0.637E-04 -.709E-05
0.536E+02 -.314E+02 0.794E+02 -.576E+02 0.326E+02 -.871E+02 0.389E+01 -.119E+01 0.743E+01 -.513E-04 0.793E-04 -.310E-04
-----------------------------------------------------------------------------------------------
0.175E+02 -.771E+00 0.936E+01 0.284E-13 -.639E-13 0.568E-13 -.176E+02 0.762E+00 -.937E+01 -.210E-03 0.544E-03 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56237 2.67461 4.88749 0.052850 0.002113 -0.003421
5.35978 4.93984 3.68320 0.030405 0.130014 -0.026893
3.03718 3.53465 6.96556 0.021223 0.042498 0.042268
3.08938 6.20551 6.32586 0.144948 -0.097725 0.280588
3.23578 2.39699 5.80703 0.039509 -0.026396 -0.082080
5.84442 3.50059 4.29733 0.122967 -0.033809 0.034226
2.54436 5.04757 7.38230 0.055918 0.119886 -0.124729
5.64854 6.56762 3.62326 -0.140560 -0.028189 0.030083
3.41233 1.09414 6.48906 0.003424 -0.069210 0.027318
2.06151 2.39346 4.89155 -0.053755 0.001520 -0.003452
6.43819 2.69055 3.19359 -0.054414 0.032625 0.093337
6.83152 3.75146 5.39691 -0.073921 -0.051198 -0.066701
1.05745 5.05888 7.42332 -0.066719 -0.015908 0.023174
3.16990 5.38255 8.68166 -0.000020 0.002010 0.026977
4.34070 7.23383 3.31315 0.146870 -0.022357 0.043745
6.63743 6.86352 2.54681 -0.024151 0.002360 -0.060049
6.20289 7.07134 4.91596 -0.053183 -0.031629 -0.007844
2.62714 6.31808 5.48656 -0.151390 0.043394 -0.226545
-----------------------------------------------------------------------------------
total drift: -0.010879 -0.008281 -0.002770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4120444681 eV
energy without entropy= -90.4345764284 energy(sigma->0) = -90.41955512
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.234 2.972 0.005 4.212
3 1.236 2.978 0.005 4.218
4 1.245 2.946 0.011 4.202
5 0.670 0.960 0.313 1.944
6 0.668 0.956 0.311 1.936
7 0.675 0.961 0.298 1.934
8 0.687 0.973 0.200 1.859
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.981
User time (sec): 158.725
System time (sec): 1.256
Elapsed time (sec): 160.230
Maximum memory used (kb): 892508.
Average memory used (kb): N/A
Minor page faults: 174035
Major page faults: 0
Voluntary context switches: 4058