iterations/neb0_image08_iter265_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 08:52:24
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 0.473 0.220 0.494- 6 1.64 5 1.64
2 0.589 0.455 0.426- 8 1.64 6 1.64
3 0.315 0.352 0.670- 5 1.64 7 1.65
4 0.367 0.573 0.525- 7 1.64 8 1.64
5 0.332 0.217 0.578- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.613 0.295 0.453- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.299 0.515 0.663- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.509 0.596 0.445- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.100 0.670- 5 1.49
10 0.221 0.209 0.479- 5 1.49
11 0.664 0.232 0.327- 6 1.49
12 0.711 0.279 0.565- 6 1.49
13 0.155 0.552 0.659- 7 1.49
14 0.368 0.571 0.783- 7 1.49
15 0.313 0.916 0.476- 18 0.75
16 0.474 0.652 0.312- 8 1.48
17 0.596 0.688 0.523- 8 1.49
18 0.277 0.852 0.482- 15 0.75
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)
0.473123050 0.219556780 0.493605990
0.588735390 0.454792100 0.426132520
0.315406530 0.351717960 0.670119310
0.367220250 0.572702930 0.525450240
0.331964910 0.216528450 0.577966080
0.613238740 0.294621510 0.453094310
0.298796770 0.515242570 0.663379230
0.508844630 0.596461100 0.445391930
0.334326110 0.099732940 0.669734660
0.220998860 0.209006400 0.478782550
0.663529560 0.232355670 0.327249610
0.711309660 0.279157640 0.564828210
0.154514260 0.551518400 0.658703160
0.367593760 0.571186080 0.783182850
0.313450180 0.916395840 0.475736100
0.474272270 0.651619470 0.311930410
0.595819300 0.688283190 0.523483770
0.276941980 0.851638850 0.482286820
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)
0.47312305 0.21955678 0.49360599
0.58873539 0.45479210 0.42613252
0.31540653 0.35171796 0.67011931
0.36722025 0.57270293 0.52545024
0.33196491 0.21652845 0.57796608
0.61323874 0.29462151 0.45309431
0.29879677 0.51524257 0.66337923
0.50884463 0.59646110 0.44539193
0.33432611 0.09973294 0.66973466
0.22099886 0.20900640 0.47878255
0.66352956 0.23235567 0.32724961
0.71130966 0.27915764 0.56482821
0.15451426 0.55151840 0.65870316
0.36759376 0.57118608 0.78318285
0.31345018 0.91639584 0.47573610
0.47427227 0.65161947 0.31193041
0.59581930 0.68828319 0.52348377
0.27694198 0.85163885 0.48228682
position of ions in cartesian coordinates (Angst):
4.73123050 2.19556780 4.93605990
5.88735390 4.54792100 4.26132520
3.15406530 3.51717960 6.70119310
3.67220250 5.72702930 5.25450240
3.31964910 2.16528450 5.77966080
6.13238740 2.94621510 4.53094310
2.98796770 5.15242570 6.63379230
5.08844630 5.96461100 4.45391930
3.34326110 0.99732940 6.69734660
2.20998860 2.09006400 4.78782550
6.63529560 2.32355670 3.27249610
7.11309660 2.79157640 5.64828210
1.54514260 5.51518400 6.58703160
3.67593760 5.71186080 7.83182850
3.13450180 9.16395840 4.75736100
4.74272270 6.51619470 3.11930410
5.95819300 6.88283190 5.23483770
2.76941980 8.51638850 4.82286820
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1347
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742323E+03 (-0.1428268E+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 = 1078.66366433
-Hartree energ DENC = -2869.79989748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07541665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00364602
eigenvalues EBANDS = -267.43530742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.23234010 eV
energy without entropy = 374.22869408 energy(sigma->0) = 374.23112476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3702219E+03 (-0.3578961E+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 = 1078.66366433
-Hartree energ DENC = -2869.79989748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07541665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00203815
eigenvalues EBANDS = -637.65559042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.01044923 eV
energy without entropy = 4.00841108 energy(sigma->0) = 4.00976985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1007404E+03 (-0.1004141E+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 = 1078.66366433
-Hartree energ DENC = -2869.79989748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07541665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01459601
eigenvalues EBANDS = -738.40859393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72999642 eV
energy without entropy = -96.74459243 energy(sigma->0) = -96.73486176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4536284E+01 (-0.4523777E+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 = 1078.66366433
-Hartree energ DENC = -2869.79989748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07541665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01711725
eigenvalues EBANDS = -742.94739910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26628035 eV
energy without entropy = -101.28339760 energy(sigma->0) = -101.27198610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8769648E-01 (-0.8764785E-01)
number of electron 49.9999918 magnetization
augmentation part 2.7058018 magnetization
Broyden mixing:
rms(total) = 0.22736E+01 rms(broyden)= 0.22727E+01
rms(prec ) = 0.27770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -2869.79989748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07541665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01681246
eigenvalues EBANDS = -743.03479080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35397684 eV
energy without entropy = -101.37078930 energy(sigma->0) = -101.35958099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8697175E+01 (-0.3105860E+01)
number of electron 49.9999930 magnetization
augmentation part 2.1368373 magnetization
Broyden mixing:
rms(total) = 0.11888E+01 rms(broyden)= 0.11884E+01
rms(prec ) = 0.13208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -2971.98091379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92290333
PAW double counting = 3159.05868824 -3097.45728048
entropy T*S EENTRO = 0.01902543
eigenvalues EBANDS = -637.51804046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65680220 eV
energy without entropy = -92.67582763 energy(sigma->0) = -92.66314401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8632222E+00 (-0.1720278E+00)
number of electron 49.9999932 magnetization
augmentation part 2.0508694 magnetization
Broyden mixing:
rms(total) = 0.47961E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1135 1.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -2998.45076103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10754514
PAW double counting = 4875.53011045 -4814.05795884
entropy T*S EENTRO = 0.01643810
eigenvalues EBANDS = -612.23776931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79357997 eV
energy without entropy = -91.81001806 energy(sigma->0) = -91.79905933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3742968E+00 (-0.5352328E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0690060 magnetization
Broyden mixing:
rms(total) = 0.16248E+00 rms(broyden)= 0.16246E+00
rms(prec ) = 0.22097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.1960 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3014.04535857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41256150
PAW double counting = 5647.26065378 -5585.80182281
entropy T*S EENTRO = 0.01443705
eigenvalues EBANDS = -597.55856966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41928317 eV
energy without entropy = -91.43372022 energy(sigma->0) = -91.42409552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8067815E-01 (-0.1327043E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0715611 magnetization
Broyden mixing:
rms(total) = 0.42052E-01 rms(broyden)= 0.42030E-01
rms(prec ) = 0.84407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
2.4577 1.0983 1.0983 1.7193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3029.68288816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41309581
PAW double counting = 5948.41863012 -5887.01200015
entropy T*S EENTRO = 0.01420232
eigenvalues EBANDS = -582.78846048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33860502 eV
energy without entropy = -91.35280734 energy(sigma->0) = -91.34333912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8131260E-02 (-0.4611131E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0606306 magnetization
Broyden mixing:
rms(total) = 0.30524E-01 rms(broyden)= 0.30512E-01
rms(prec ) = 0.52689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
2.5054 2.5054 0.9570 1.1718 1.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3039.73318340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80864891
PAW double counting = 5959.96546406 -5898.57432762
entropy T*S EENTRO = 0.01460871
eigenvalues EBANDS = -573.11049993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33047376 eV
energy without entropy = -91.34508246 energy(sigma->0) = -91.33534332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4959306E-02 (-0.1528320E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0689304 magnetization
Broyden mixing:
rms(total) = 0.15799E-01 rms(broyden)= 0.15790E-01
rms(prec ) = 0.30262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6764
2.8424 1.9845 1.9845 0.9430 1.1520 1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3040.64856109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69709553
PAW double counting = 5874.62293687 -5813.18150538
entropy T*S EENTRO = 0.01458141
eigenvalues EBANDS = -572.13879593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33543306 eV
energy without entropy = -91.35001447 energy(sigma->0) = -91.34029353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2748258E-02 (-0.2932424E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0688320 magnetization
Broyden mixing:
rms(total) = 0.11316E-01 rms(broyden)= 0.11315E-01
rms(prec ) = 0.19215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8387
3.8754 2.5449 2.1295 1.1662 1.1662 0.9427 1.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3043.68351341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80495990
PAW double counting = 5897.86694501 -5836.42537671
entropy T*S EENTRO = 0.01454777
eigenvalues EBANDS = -569.21455941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33818132 eV
energy without entropy = -91.35272909 energy(sigma->0) = -91.34303058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3764872E-02 (-0.2804422E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0648306 magnetization
Broyden mixing:
rms(total) = 0.57348E-02 rms(broyden)= 0.57286E-02
rms(prec ) = 0.94717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8379
4.2508 2.4968 2.2013 1.4675 0.9698 1.0206 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3045.61241668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83659860
PAW double counting = 5903.41791704 -5841.98061538
entropy T*S EENTRO = 0.01462985
eigenvalues EBANDS = -567.31687514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34194619 eV
energy without entropy = -91.35657604 energy(sigma->0) = -91.34682281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3332155E-02 (-0.9948151E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0668308 magnetization
Broyden mixing:
rms(total) = 0.30288E-02 rms(broyden)= 0.30262E-02
rms(prec ) = 0.51492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9764
5.7268 2.6961 2.4280 1.7699 1.1145 1.1145 0.9173 1.0104 1.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3045.70284507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81769605
PAW double counting = 5901.15557774 -5839.71447008
entropy T*S EENTRO = 0.01469648
eigenvalues EBANDS = -567.21474898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34527835 eV
energy without entropy = -91.35997483 energy(sigma->0) = -91.35017717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1316564E-02 (-0.1950766E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0662878 magnetization
Broyden mixing:
rms(total) = 0.19918E-02 rms(broyden)= 0.19912E-02
rms(prec ) = 0.32866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9411
6.0481 2.7511 2.1288 2.1288 0.9564 0.9564 1.1491 1.1491 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3045.99359953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82603736
PAW double counting = 5904.56347701 -5843.12532900
entropy T*S EENTRO = 0.01469294
eigenvalues EBANDS = -566.93068921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34659491 eV
energy without entropy = -91.36128784 energy(sigma->0) = -91.35149255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.9309377E-03 (-0.1476847E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0663788 magnetization
Broyden mixing:
rms(total) = 0.10985E-02 rms(broyden)= 0.10973E-02
rms(prec ) = 0.19033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0251
6.8498 3.2471 2.5132 2.0493 1.3887 1.1453 1.1453 0.9555 0.9555 1.0129
1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3045.89917303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81775204
PAW double counting = 5900.76938118 -5839.32964171
entropy T*S EENTRO = 0.01463949
eigenvalues EBANDS = -567.01929935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34752585 eV
energy without entropy = -91.36216534 energy(sigma->0) = -91.35240568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4840373E-03 (-0.4782623E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0661962 magnetization
Broyden mixing:
rms(total) = 0.11914E-02 rms(broyden)= 0.11912E-02
rms(prec ) = 0.15870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9611
7.0267 3.3495 2.5396 2.0835 1.6247 1.1436 1.1436 0.9497 0.9497 0.9447
0.9447 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3045.93245735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81966571
PAW double counting = 5901.95583588 -5840.51664816
entropy T*S EENTRO = 0.01464586
eigenvalues EBANDS = -566.98786734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34800988 eV
energy without entropy = -91.36265574 energy(sigma->0) = -91.35289184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1044182E-03 (-0.9851301E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0662305 magnetization
Broyden mixing:
rms(total) = 0.62687E-03 rms(broyden)= 0.62674E-03
rms(prec ) = 0.88184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0779
7.4085 4.1274 2.5465 2.5465 1.7634 1.1014 1.1014 1.1578 1.1578 1.1875
1.0185 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3045.91189398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81861842
PAW double counting = 5901.11544359 -5839.67606354
entropy T*S EENTRO = 0.01466124
eigenvalues EBANDS = -567.00769555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34811430 eV
energy without entropy = -91.36277554 energy(sigma->0) = -91.35300138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.1585167E-03 (-0.3323706E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0662520 magnetization
Broyden mixing:
rms(total) = 0.61077E-03 rms(broyden)= 0.61013E-03
rms(prec ) = 0.78582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0231
7.5449 4.3806 2.5468 2.5468 1.8683 1.1250 1.1250 1.1576 1.1576 1.0676
1.0676 0.9333 0.9333 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3045.87834780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81719623
PAW double counting = 5900.30720978 -5838.86779724
entropy T*S EENTRO = 0.01467765
eigenvalues EBANDS = -567.04002697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34827282 eV
energy without entropy = -91.36295047 energy(sigma->0) = -91.35316537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1166049E-04 (-0.2922243E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0661995 magnetization
Broyden mixing:
rms(total) = 0.32434E-03 rms(broyden)= 0.32430E-03
rms(prec ) = 0.42616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0197
7.7182 4.5126 2.5995 2.5995 1.8867 1.2518 1.2518 1.0811 1.0811 1.1318
1.1318 1.2323 0.9573 0.9573 0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3045.89523719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81823525
PAW double counting = 5900.78190579 -5839.34265981
entropy T*S EENTRO = 0.01466712
eigenvalues EBANDS = -567.02401116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34828448 eV
energy without entropy = -91.36295160 energy(sigma->0) = -91.35317352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1874802E-04 (-0.6315237E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0661235 magnetization
Broyden mixing:
rms(total) = 0.21869E-03 rms(broyden)= 0.21813E-03
rms(prec ) = 0.28729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0299
7.8861 4.8029 2.8948 2.4930 1.9959 1.9959 1.1989 1.1989 1.1269 1.1269
1.0041 1.0041 0.9531 0.9531 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3045.90189692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81864052
PAW double counting = 5900.87112034 -5839.43197052
entropy T*S EENTRO = 0.01465812
eigenvalues EBANDS = -567.01767030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34830323 eV
energy without entropy = -91.36296135 energy(sigma->0) = -91.35318927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.8302800E-05 (-0.1265136E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0661235 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.66366433
-Hartree energ DENC = -3045.89933093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81848364
PAW double counting = 5900.87202461 -5839.43286136
entropy T*S EENTRO = 0.01466085
eigenvalues EBANDS = -567.02010386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34831153 eV
energy without entropy = -91.36297238 energy(sigma->0) = -91.35319848
--------------------------------------------------------------------------------------------------------
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 -79.6959 2 -79.7209 3 -79.7164 4 -79.7470 5 -93.1520
6 -93.1614 7 -93.1743 8 -93.1470 9 -39.6974 10 -39.6605
11 -39.6397 12 -39.6148 13 -39.7171 14 -39.7132 15 -40.4849
16 -39.6826 17 -39.6750 18 -40.4827
E-fermi : -5.7015 XC(G=0): -2.5982 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3315 2.00000
2 -23.7985 2.00000
3 -23.7938 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.051 -0.082 0.426 0.014 -0.023 0.081
------------------------ 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 263.23431 1228.06972 -412.64242 -51.09616 -63.95125 -699.11404
Hartree 930.56135 1675.29145 440.04010 -41.55689 -43.47188 -454.95256
E(xc) -204.49504 -203.92948 -204.93890 0.05982 -0.05294 -0.59498
Local -1769.73653 -3459.32694 -621.00824 95.05475 105.15084 1131.07224
n-local 14.58392 13.62401 15.41856 -0.55288 0.08846 0.93718
augment 7.57148 7.01775 8.08038 0.01740 0.05635 0.72449
Kinetic 747.68149 729.02894 764.29336 -1.71735 2.18635 21.60384
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0659585 -2.6914849 -3.2241098 0.2086966 0.0059322 -0.3238337
in kB -4.9122092 -4.3122362 -5.1655956 0.3343690 0.0095044 -0.5188390
external PRESSURE = -4.7966803 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.180E+03 0.638E+02 0.315E+02 -.194E+03 -.724E+02 0.616E-01 0.141E+02 0.866E+01 -.104E-03 -.447E-03 -.175E-03
-.166E+03 -.519E+02 0.114E+03 0.177E+03 0.552E+02 -.123E+03 -.109E+02 -.340E+01 0.915E+01 0.110E-03 0.166E-03 -.285E-03
0.949E+02 0.563E+02 -.188E+03 -.947E+02 -.619E+02 0.208E+03 -.304E+00 0.555E+01 -.193E+02 -.129E-03 0.116E-03 -.132E-03
0.105E+03 -.147E+03 0.456E+02 -.120E+03 0.153E+03 -.572E+02 0.144E+02 -.647E+01 0.116E+02 0.983E-04 0.252E-03 0.105E-03
0.112E+03 0.141E+03 -.157E+02 -.114E+03 -.144E+03 0.155E+02 0.251E+01 0.237E+01 0.108E+00 0.335E-03 -.417E-03 -.379E-03
-.164E+03 0.866E+02 0.397E+02 0.167E+03 -.884E+02 -.397E+02 -.296E+01 0.179E+01 -.703E-02 -.444E-03 0.481E-03 -.846E-04
0.101E+03 -.979E+02 -.134E+03 -.102E+03 0.998E+02 0.136E+03 0.118E+01 -.184E+01 -.202E+01 -.154E-04 0.483E-03 0.138E-03
-.663E+02 -.156E+03 0.741E+02 0.673E+02 0.159E+03 -.749E+02 -.105E+01 -.308E+01 0.764E+00 0.321E-03 -.491E-03 -.126E-03
0.869E+01 0.405E+02 -.317E+02 -.865E+01 -.430E+02 0.337E+02 -.570E-01 0.252E+01 -.199E+01 -.130E-06 -.594E-04 -.160E-04
0.439E+02 0.164E+02 0.286E+02 -.462E+02 -.166E+02 -.306E+02 0.234E+01 0.161E+00 0.211E+01 0.336E-04 -.243E-04 0.985E-05
-.280E+02 0.246E+02 0.409E+02 0.290E+02 -.259E+02 -.435E+02 -.107E+01 0.133E+01 0.268E+01 -.215E-04 -.363E-07 -.299E-04
-.435E+02 0.133E+02 -.287E+02 0.455E+02 -.136E+02 0.310E+02 -.206E+01 0.330E+00 -.234E+01 -.182E-04 0.293E-04 0.121E-04
0.496E+02 -.184E+02 -.113E+02 -.526E+02 0.191E+02 0.112E+02 0.309E+01 -.778E+00 0.108E+00 0.222E-04 0.187E-04 0.588E-04
-.956E+01 -.245E+02 -.483E+02 0.110E+02 0.257E+02 0.508E+02 -.146E+01 -.118E+01 -.255E+01 -.485E-05 0.570E-04 0.273E-04
-.480E+00 -.145E+02 0.809E+01 0.306E+01 0.191E+02 -.857E+01 -.250E+01 -.442E+01 0.456E+00 0.434E-04 -.186E-04 0.302E-04
0.342E+01 -.275E+02 0.472E+02 -.415E+01 0.287E+02 -.501E+02 0.759E+00 -.119E+01 0.289E+01 0.342E-04 0.818E-05 -.120E-04
-.339E+02 -.380E+02 -.162E+02 0.358E+02 0.400E+02 0.179E+02 -.187E+01 -.196E+01 -.167E+01 -.576E-04 -.123E-04 -.213E-04
0.223E+02 0.862E+01 0.358E+01 -.249E+02 -.132E+02 -.313E+01 0.251E+01 0.445E+01 -.446E+00 0.808E-04 0.348E-04 0.301E-04
-----------------------------------------------------------------------------------------------
-.269E+01 -.827E+01 -.825E+01 0.103E-12 0.124E-13 -.293E-13 0.267E+01 0.826E+01 0.825E+01 0.285E-03 0.177E-03 -.848E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73123 2.19557 4.93606 -0.064297 -0.033076 0.034927
5.88735 4.54792 4.26133 0.072678 -0.121730 -0.036480
3.15407 3.51718 6.70119 -0.033258 -0.007836 0.038377
3.67220 5.72703 5.25450 -0.020146 0.072967 0.034550
3.31965 2.16528 5.77966 0.091821 0.027851 -0.052769
6.13239 2.94622 4.53094 0.050124 0.002741 -0.035555
2.98797 5.15243 6.63379 -0.037078 -0.033480 0.021750
5.08845 5.96461 4.45392 0.002960 -0.009140 -0.031200
3.34326 0.99733 6.69735 -0.017883 0.024611 -0.003291
2.20999 2.09006 4.78783 -0.005516 -0.024869 0.037300
6.63530 2.32356 3.27250 -0.042099 0.062996 0.082400
7.11310 2.79158 5.64828 -0.056029 0.029666 -0.062923
1.54514 5.51518 6.58703 0.036559 -0.017483 0.022599
3.67594 5.71186 7.83183 -0.027982 0.007023 -0.039192
3.13450 9.16396 4.75736 0.083457 0.134635 -0.027762
4.74272 6.51619 3.11930 0.030467 -0.006961 -0.007323
5.95819 6.88283 5.23484 0.019808 0.042879 0.022811
2.76942 8.51639 4.82287 -0.083584 -0.150796 0.001782
-----------------------------------------------------------------------------------
total drift: -0.014299 -0.011204 -0.000726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3483115304 eV
energy without entropy= -91.3629723785 energy(sigma->0) = -91.35319848
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.978 0.005 4.217
2 1.233 2.982 0.004 4.219
3 1.237 2.972 0.005 4.214
4 1.237 2.974 0.005 4.215
5 0.672 0.954 0.305 1.932
6 0.670 0.951 0.307 1.928
7 0.673 0.956 0.305 1.934
8 0.672 0.957 0.309 1.939
9 0.152 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 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 156.404
User time (sec): 155.620
System time (sec): 0.784
Elapsed time (sec): 156.589
Maximum memory used (kb): 887528.
Average memory used (kb): N/A
Minor page faults: 161568
Major page faults: 0
Voluntary context switches: 2410