./iterations/neb0_image06_iter149_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 03:26:09
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 0.472 0.233 0.483- 5 1.63 6 1.65
2 0.575 0.475 0.438- 6 1.61 8 1.63
3 0.307 0.353 0.665- 7 1.64 5 1.66
4 0.332 0.571 0.511- 7 1.67 8 1.69
5 0.333 0.221 0.568- 10 1.49 9 1.49 1 1.63 3 1.66
6 0.609 0.319 0.450- 11 1.47 12 1.48 2 1.61 1 1.65
7 0.283 0.516 0.661- 14 1.47 13 1.51 3 1.64 4 1.67
8 0.483 0.610 0.447- 16 1.50 17 1.51 2 1.63 4 1.69
9 0.334 0.106 0.662- 5 1.49
10 0.223 0.214 0.468- 5 1.49
11 0.662 0.277 0.320- 6 1.47
12 0.705 0.304 0.561- 6 1.48
13 0.138 0.538 0.698- 7 1.51
14 0.372 0.587 0.754- 7 1.47
15 0.395 0.817 0.505- 18 0.77
16 0.474 0.660 0.306- 8 1.50
17 0.582 0.698 0.520- 8 1.51
18 0.332 0.774 0.514- 15 0.77
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)
0.472118790 0.232638250 0.483336030
0.574713120 0.475493360 0.437639360
0.306598780 0.353349370 0.664628240
0.331636090 0.570563880 0.510881180
0.333316410 0.221199510 0.567657570
0.608559750 0.318948650 0.450390160
0.282774690 0.515606800 0.660519580
0.483467300 0.610212970 0.447295950
0.333725210 0.105538480 0.662063670
0.223005710 0.213912840 0.467620860
0.661549110 0.277151200 0.320086100
0.705184280 0.303918260 0.561174890
0.138485580 0.537709700 0.698315990
0.371654220 0.587089420 0.753766980
0.394735630 0.817024500 0.505368400
0.474310970 0.660373770 0.306123820
0.582155350 0.698199160 0.520470090
0.332094990 0.773587730 0.513719150
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)
0.47211879 0.23263825 0.48333603
0.57471312 0.47549336 0.43763936
0.30659878 0.35334937 0.66462824
0.33163609 0.57056388 0.51088118
0.33331641 0.22119951 0.56765757
0.60855975 0.31894865 0.45039016
0.28277469 0.51560680 0.66051958
0.48346730 0.61021297 0.44729595
0.33372521 0.10553848 0.66206367
0.22300571 0.21391284 0.46762086
0.66154911 0.27715120 0.32008610
0.70518428 0.30391826 0.56117489
0.13848558 0.53770970 0.69831599
0.37165422 0.58708942 0.75376698
0.39473563 0.81702450 0.50536840
0.47431097 0.66037377 0.30612382
0.58215535 0.69819916 0.52047009
0.33209499 0.77358773 0.51371915
position of ions in cartesian coordinates (Angst):
4.72118790 2.32638250 4.83336030
5.74713120 4.75493360 4.37639360
3.06598780 3.53349370 6.64628240
3.31636090 5.70563880 5.10881180
3.33316410 2.21199510 5.67657570
6.08559750 3.18948650 4.50390160
2.82774690 5.15606800 6.60519580
4.83467300 6.10212970 4.47295950
3.33725210 1.05538480 6.62063670
2.23005710 2.13912840 4.67620860
6.61549110 2.77151200 3.20086100
7.05184280 3.03918260 5.61174890
1.38485580 5.37709700 6.98315990
3.71654220 5.87089420 7.53766980
3.94735630 8.17024500 5.05368400
4.74310970 6.60373770 3.06123820
5.82155350 6.98199160 5.20470090
3.32094990 7.73587730 5.13719150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4065 (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 : 640
total energy-change (2. order) : 0.3716585E+03 (-0.1434881E+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 = 1140.91301431
-Hartree energ DENC = -2931.28282838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48877578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01799200
eigenvalues EBANDS = -271.16727584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.65851186 eV
energy without entropy = 371.67650386 energy(sigma->0) = 371.66450919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3678866E+03 (-0.3562317E+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 = 1140.91301431
-Hartree energ DENC = -2931.28282838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48877578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00684834
eigenvalues EBANDS = -639.07870158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77192646 eV
energy without entropy = 3.76507812 energy(sigma->0) = 3.76964368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9980821E+02 (-0.9946750E+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 = 1140.91301431
-Hartree energ DENC = -2931.28282838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48877578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01740400
eigenvalues EBANDS = -738.89746683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03628313 eV
energy without entropy = -96.05368714 energy(sigma->0) = -96.04208447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4405874E+01 (-0.4393808E+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 = 1140.91301431
-Hartree energ DENC = -2931.28282838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48877578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02345208
eigenvalues EBANDS = -743.30938903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.44215726 eV
energy without entropy = -100.46560934 energy(sigma->0) = -100.44997462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8607594E-01 (-0.8603311E-01)
number of electron 49.9999967 magnetization
augmentation part 2.6960607 magnetization
Broyden mixing:
rms(total) = 0.22652E+01 rms(broyden)= 0.22643E+01
rms(prec ) = 0.27660E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -2931.28282838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48877578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02312036
eigenvalues EBANDS = -743.39513324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52823320 eV
energy without entropy = -100.55135355 energy(sigma->0) = -100.53593998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8590690E+01 (-0.3064624E+01)
number of electron 49.9999971 magnetization
augmentation part 2.1302988 magnetization
Broyden mixing:
rms(total) = 0.11864E+01 rms(broyden)= 0.11860E+01
rms(prec ) = 0.13171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
1.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3033.00097731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.21730186
PAW double counting = 3151.77433514 -3090.15239596
entropy T*S EENTRO = 0.02141416
eigenvalues EBANDS = -638.34538667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.93754328 eV
energy without entropy = -91.95895744 energy(sigma->0) = -91.94468133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8301609E+00 (-0.1746337E+00)
number of electron 49.9999972 magnetization
augmentation part 2.0398624 magnetization
Broyden mixing:
rms(total) = 0.48125E+00 rms(broyden)= 0.48117E+00
rms(prec ) = 0.58602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
1.1224 1.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3059.86928157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.34545463
PAW double counting = 4866.16616920 -4804.67062995
entropy T*S EENTRO = 0.01807056
eigenvalues EBANDS = -612.64533075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10738237 eV
energy without entropy = -91.12545293 energy(sigma->0) = -91.11340589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3763063E+00 (-0.5475240E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0617486 magnetization
Broyden mixing:
rms(total) = 0.16810E+00 rms(broyden)= 0.16809E+00
rms(prec ) = 0.22883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.1858 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3075.26669391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57974670
PAW double counting = 5606.38772366 -5544.89380964
entropy T*S EENTRO = 0.01509005
eigenvalues EBANDS = -598.10129840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73107604 eV
energy without entropy = -90.74616609 energy(sigma->0) = -90.73610606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8918843E-01 (-0.1312338E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0629107 magnetization
Broyden mixing:
rms(total) = 0.42331E-01 rms(broyden)= 0.42307E-01
rms(prec ) = 0.86511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
2.3807 1.0924 1.0924 1.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3091.61517599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59452923
PAW double counting = 5910.40101659 -5848.96421733
entropy T*S EENTRO = 0.01404473
eigenvalues EBANDS = -582.62025034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64188761 eV
energy without entropy = -90.65593234 energy(sigma->0) = -90.64656919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9552978E-02 (-0.3508788E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0545609 magnetization
Broyden mixing:
rms(total) = 0.28172E-01 rms(broyden)= 0.28162E-01
rms(prec ) = 0.53861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
2.5090 2.5090 0.9516 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3100.47223585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94272422
PAW double counting = 5927.73366232 -5866.30749536
entropy T*S EENTRO = 0.01379153
eigenvalues EBANDS = -574.09094700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63233463 eV
energy without entropy = -90.64612616 energy(sigma->0) = -90.63693181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4080513E-02 (-0.8893785E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0597366 magnetization
Broyden mixing:
rms(total) = 0.14278E-01 rms(broyden)= 0.14272E-01
rms(prec ) = 0.29883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5855
2.6500 2.1419 1.4265 0.9713 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3103.31297654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91640151
PAW double counting = 5847.60199670 -5786.13490039
entropy T*S EENTRO = 0.01371143
eigenvalues EBANDS = -571.26881335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63641514 eV
energy without entropy = -90.65012657 energy(sigma->0) = -90.64098562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2515693E-02 (-0.1757457E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0586751 magnetization
Broyden mixing:
rms(total) = 0.86513E-02 rms(broyden)= 0.86504E-02
rms(prec ) = 0.19772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7380
3.4210 2.5006 2.0236 1.1278 1.1278 0.9824 0.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3105.61654852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99822041
PAW double counting = 5867.06490816 -5805.59812963
entropy T*S EENTRO = 0.01359300
eigenvalues EBANDS = -569.04913977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63893084 eV
energy without entropy = -90.65252384 energy(sigma->0) = -90.64346184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4167508E-02 (-0.1613969E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0588913 magnetization
Broyden mixing:
rms(total) = 0.61970E-02 rms(broyden)= 0.61951E-02
rms(prec ) = 0.11047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
3.5669 2.3961 2.2763 0.9359 1.1138 1.1138 1.1338 1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3107.51485198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01107871
PAW double counting = 5859.90792418 -5798.43272483
entropy T*S EENTRO = 0.01351684
eigenvalues EBANDS = -567.17620678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64309835 eV
energy without entropy = -90.65661519 energy(sigma->0) = -90.64760396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2713343E-02 (-0.6557942E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0579277 magnetization
Broyden mixing:
rms(total) = 0.28130E-02 rms(broyden)= 0.28099E-02
rms(prec ) = 0.62913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8506
5.1377 2.6526 2.2878 0.9077 1.2343 1.1111 1.1111 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3108.19882358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02499285
PAW double counting = 5866.13399675 -5804.66247041
entropy T*S EENTRO = 0.01361157
eigenvalues EBANDS = -566.50528436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64581169 eV
energy without entropy = -90.65942325 energy(sigma->0) = -90.65034888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2248191E-02 (-0.2780063E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0575115 magnetization
Broyden mixing:
rms(total) = 0.32205E-02 rms(broyden)= 0.32198E-02
rms(prec ) = 0.48814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8833
5.8001 2.7254 2.3282 1.8144 1.0981 1.0981 0.9262 0.9262 1.0581 1.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3108.53895247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02565229
PAW double counting = 5868.60407151 -5807.13357850
entropy T*S EENTRO = 0.01363466
eigenvalues EBANDS = -566.16705287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64805988 eV
energy without entropy = -90.66169453 energy(sigma->0) = -90.65260476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1414458E-02 (-0.2133204E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0576911 magnetization
Broyden mixing:
rms(total) = 0.16538E-02 rms(broyden)= 0.16526E-02
rms(prec ) = 0.26380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0103
6.8249 3.2019 2.5571 1.9859 1.0566 1.0566 1.2723 1.1531 1.1531 0.9049
0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3108.56473279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02053403
PAW double counting = 5866.96780028 -5805.49699611
entropy T*S EENTRO = 0.01361525
eigenvalues EBANDS = -566.13786050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64947434 eV
energy without entropy = -90.66308959 energy(sigma->0) = -90.65401275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.7540096E-03 (-0.1212908E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0582908 magnetization
Broyden mixing:
rms(total) = 0.13851E-02 rms(broyden)= 0.13842E-02
rms(prec ) = 0.18219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9824
6.9988 3.3988 2.4957 2.1660 1.4600 1.1313 1.1313 0.9134 1.0081 1.0081
1.0387 1.0387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3108.45794040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01327724
PAW double counting = 5865.29522918 -5803.82301601
entropy T*S EENTRO = 0.01363293
eigenvalues EBANDS = -566.23957678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65022835 eV
energy without entropy = -90.66386128 energy(sigma->0) = -90.65477266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2183246E-03 (-0.2477385E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0582220 magnetization
Broyden mixing:
rms(total) = 0.63567E-03 rms(broyden)= 0.63547E-03
rms(prec ) = 0.84804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0730
7.4914 4.1149 2.6569 2.4913 1.7404 1.0635 1.0635 1.1673 1.1673 1.0701
1.0701 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3108.45587238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01319750
PAW double counting = 5865.01403930 -5803.54203542
entropy T*S EENTRO = 0.01364385
eigenvalues EBANDS = -566.24158502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65044667 eV
energy without entropy = -90.66409052 energy(sigma->0) = -90.65499462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1321768E-03 (-0.2133734E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0580275 magnetization
Broyden mixing:
rms(total) = 0.35806E-03 rms(broyden)= 0.35779E-03
rms(prec ) = 0.48406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0393
7.6112 4.3156 2.6596 2.3564 1.8058 1.1110 1.1110 1.1828 1.1828 1.1200
1.1200 1.1026 0.9161 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3108.45616761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01380847
PAW double counting = 5865.71311259 -5804.24129562
entropy T*S EENTRO = 0.01364745
eigenvalues EBANDS = -566.24184964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65057885 eV
energy without entropy = -90.66422630 energy(sigma->0) = -90.65512800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2477641E-04 (-0.3003673E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0580213 magnetization
Broyden mixing:
rms(total) = 0.10426E-03 rms(broyden)= 0.10417E-03
rms(prec ) = 0.17977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0951
7.8173 4.7485 2.7158 2.7158 2.1004 1.7269 1.0831 1.0831 1.1945 1.1945
1.1268 1.1268 0.9301 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3108.45360893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01381937
PAW double counting = 5865.85648660 -5804.38465252
entropy T*S EENTRO = 0.01364333
eigenvalues EBANDS = -566.24445697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65060362 eV
energy without entropy = -90.66424695 energy(sigma->0) = -90.65515140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.2354271E-04 (-0.5691166E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0580344 magnetization
Broyden mixing:
rms(total) = 0.28280E-03 rms(broyden)= 0.28265E-03
rms(prec ) = 0.36052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0368
7.8442 4.8832 2.8736 2.6081 2.0061 1.8670 1.1231 1.1231 1.1388 1.1388
1.0946 1.0946 0.9287 0.9287 0.9679 0.9679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3108.45122108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01370218
PAW double counting = 5865.71758392 -5804.24573629
entropy T*S EENTRO = 0.01364197
eigenvalues EBANDS = -566.24676337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65062717 eV
energy without entropy = -90.66426913 energy(sigma->0) = -90.65517449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1431592E-05 (-0.7972033E-07)
number of electron 49.9999973 magnetization
augmentation part 2.0580344 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.91301431
-Hartree energ DENC = -3108.45597780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01390472
PAW double counting = 5865.75713062 -5804.28532993
entropy T*S EENTRO = 0.01364493
eigenvalues EBANDS = -566.24216665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65062860 eV
energy without entropy = -90.66427353 energy(sigma->0) = -90.65517691
--------------------------------------------------------------------------------------------------------
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 -79.7201 2 -79.6173 3 -79.6261 4 -79.7344 5 -93.1178
6 -92.9968 7 -93.2494 8 -93.2631 9 -39.6556 10 -39.5490
11 -39.6842 12 -39.6271 13 -39.8543 14 -39.7824 15 -40.7251
16 -39.6054 17 -39.5266 18 -40.9125
E-fermi : -5.6160 XC(G=0): -2.5634 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.685 -16.768 -0.034 -0.027 0.003 0.042 0.034 -0.004
-16.768 20.576 0.043 0.035 -0.004 -0.054 -0.044 0.005
-0.034 0.043 -10.253 0.011 -0.044 12.666 -0.015 0.059
-0.027 0.035 0.011 -10.253 0.058 -0.015 12.666 -0.078
0.003 -0.004 -0.044 0.058 -10.356 0.059 -0.078 12.803
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0.034 -0.044 -0.015 12.666 -0.078 0.020 -15.565 0.105
-0.004 0.005 0.059 -0.078 12.803 -0.080 0.105 -15.749
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.121 0.092 -0.018 0.049 0.037 -0.007
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0.121 0.109 2.272 -0.030 0.089 0.281 -0.017 0.061
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-0.007 -0.003 0.061 -0.078 0.421 0.017 -0.022 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 324.27436 1244.36917 -427.73266 -75.69737 -86.50426 -671.82431
Hartree 978.85748 1688.53356 441.06546 -54.42084 -63.01392 -439.52368
E(xc) -204.48004 -203.95800 -205.09791 -0.04334 -0.02086 -0.55440
Local -1875.63375 -3492.26446 -607.42370 130.01636 147.93938 1091.23184
n-local 15.46900 13.75829 15.26199 0.66293 -0.25706 -0.57794
augment 7.26367 7.10286 8.04007 -0.03771 0.04476 0.76008
Kinetic 741.48993 736.85684 764.88615 -2.88184 2.22150 22.12114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2262945 1.9313076 -3.4675499 -2.4017954 0.4095395 1.6327232
in kB -8.3734505 3.0942972 -5.5556299 -3.8481021 0.6561549 2.6159122
external PRESSURE = -3.6115944 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
-----------------------------------------------------------------------------------------------
-.412E+02 0.188E+03 0.761E+02 0.426E+02 -.202E+03 -.873E+02 -.104E+01 0.136E+02 0.111E+02 0.838E-04 -.492E-03 -.215E-03
-.171E+03 -.658E+02 0.886E+02 0.183E+03 0.726E+02 -.934E+02 -.119E+02 -.658E+01 0.473E+01 -.883E-04 0.111E-03 -.138E-03
0.926E+02 0.719E+02 -.191E+03 -.933E+02 -.794E+02 0.210E+03 0.835E+00 0.736E+01 -.187E+02 -.142E-03 0.132E-03 -.234E-03
0.146E+03 -.116E+03 0.792E+02 -.163E+03 0.118E+03 -.957E+02 0.175E+02 -.223E+01 0.164E+02 -.518E-03 0.347E-03 -.467E-03
0.103E+03 0.152E+03 -.135E+02 -.106E+03 -.155E+03 0.129E+02 0.208E+01 0.248E+01 0.100E+01 0.524E-04 -.361E-03 -.272E-03
-.171E+03 0.881E+02 0.415E+02 0.174E+03 -.876E+02 -.422E+02 -.328E+01 -.104E+01 0.801E+00 0.543E-04 -.403E-03 -.550E-04
0.104E+03 -.947E+02 -.139E+03 -.103E+03 0.960E+02 0.142E+03 -.867E+00 -.149E+01 -.337E+01 0.787E-04 0.649E-03 -.576E-03
-.461E+02 -.159E+03 0.659E+02 0.518E+02 0.160E+03 -.688E+02 -.543E+01 -.137E+01 0.270E+01 -.811E-03 0.229E-03 0.180E-03
0.827E+01 0.413E+02 -.302E+02 -.818E+01 -.437E+02 0.321E+02 0.229E-01 0.242E+01 -.203E+01 -.875E-06 -.828E-04 -.407E-05
0.432E+02 0.193E+02 0.298E+02 -.456E+02 -.195E+02 -.319E+02 0.232E+01 0.135E+00 0.213E+01 -.657E-05 -.216E-04 -.258E-04
-.301E+02 0.201E+02 0.439E+02 0.314E+02 -.213E+02 -.471E+02 -.118E+01 0.885E+00 0.295E+01 0.294E-04 -.574E-04 -.538E-04
-.444E+02 0.130E+02 -.291E+02 0.467E+02 -.134E+02 0.317E+02 -.211E+01 0.286E+00 -.242E+01 0.383E-04 -.301E-04 0.184E-04
0.468E+02 -.146E+02 -.221E+02 -.494E+02 0.151E+02 0.225E+02 0.294E+01 -.391E+00 -.859E+00 -.626E-05 0.320E-04 0.108E-04
-.145E+02 -.279E+02 -.471E+02 0.166E+02 0.295E+02 0.496E+02 -.196E+01 -.160E+01 -.203E+01 -.204E-05 0.673E-04 0.967E-05
-.119E+02 -.368E+02 0.225E+01 0.153E+02 0.400E+02 -.263E+01 -.390E+01 -.289E+01 0.454E+00 -.191E-04 -.679E-05 0.223E-05
-.194E+01 -.265E+02 0.490E+02 0.141E+01 0.275E+02 -.516E+02 0.695E-01 -.101E+01 0.295E+01 -.193E-04 0.609E-04 -.301E-04
-.359E+02 -.373E+02 -.157E+02 0.373E+02 0.390E+02 0.172E+02 -.212E+01 -.169E+01 -.137E+01 -.462E-04 0.676E-04 -.734E-05
0.289E+02 -.256E+02 -.174E+01 -.327E+02 0.236E+02 0.221E+01 0.412E+01 0.271E+01 -.592E+00 -.600E-05 -.825E-04 0.730E-05
-----------------------------------------------------------------------------------------------
0.394E+01 -.964E+01 -.138E+02 0.355E-13 -.497E-13 -.488E-14 -.396E+01 0.961E+01 0.138E+02 -.133E-02 0.160E-03 -.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72119 2.32638 4.83336 0.377195 -0.121777 -0.037677
5.74713 4.75493 4.37639 -0.179998 0.204946 -0.051616
3.06599 3.53349 6.64628 0.153504 -0.211854 -0.038463
3.31636 5.70564 5.10881 0.516370 -0.083035 -0.154390
3.33316 2.21200 5.67658 -0.576422 0.245291 0.364504
6.08560 3.18949 4.50390 -0.129791 -0.503216 0.158757
2.82775 5.15607 6.60520 0.071391 -0.208238 -0.225003
4.83467 6.10213 4.47296 0.195816 0.093048 -0.236897
3.33725 1.05538 6.62064 0.123046 0.014191 -0.191026
2.23006 2.13913 4.67621 0.007071 -0.095078 0.049846
6.61549 2.77151 3.20086 0.142622 -0.308888 -0.232958
7.05184 3.03918 5.61175 0.160535 -0.172329 0.127858
1.38486 5.37710 6.98316 0.298994 0.153552 -0.446510
3.71654 5.87089 7.53767 0.132336 -0.014310 0.410799
3.94736 8.17025 5.05368 -0.433557 0.288277 0.076847
4.74311 6.60374 3.06124 -0.456019 0.007464 0.322987
5.82155 6.98199 5.20470 -0.700320 0.007219 0.224204
3.32095 7.73588 5.13719 0.297225 0.704736 -0.121263
-----------------------------------------------------------------------------------
total drift: -0.023083 -0.026586 -0.003852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6506285987 eV
energy without entropy= -90.6642735277 energy(sigma->0) = -90.65517691
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.981 0.005 4.220
2 1.235 3.002 0.005 4.241
3 1.237 2.968 0.005 4.210
4 1.241 2.942 0.006 4.189
5 0.671 0.952 0.305 1.929
6 0.675 0.978 0.326 1.979
7 0.673 0.952 0.297 1.922
8 0.669 0.929 0.292 1.890
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.155 0.001 0.000 0.155
12 0.154 0.001 0.000 0.154
13 0.149 0.001 0.000 0.149
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.159
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.71 1.24 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.952
User time (sec): 158.156
System time (sec): 0.796
Elapsed time (sec): 159.092
Maximum memory used (kb): 895196.
Average memory used (kb): N/A
Minor page faults: 153637
Major page faults: 0
Voluntary context switches: 2448