./iterations/neb0_image09_iter271_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 09:09:07
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 0.212 0.495- 5 1.64 6 1.65
2 0.571 0.450 0.409- 6 1.64 8 1.65
3 0.323 0.351 0.673- 7 1.64 5 1.65
4 0.374 0.582 0.540- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.607 0.294 0.447- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.301 0.514 0.671- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.512 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.334 0.099 0.675- 5 1.49
10 0.219 0.209 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.707 0.291 0.557- 6 1.49
13 0.156 0.545 0.660- 7 1.49
14 0.360 0.567 0.796- 7 1.49
15 0.314 0.919 0.437- 18 0.76
16 0.477 0.671 0.329- 8 1.48
17 0.615 0.668 0.533- 8 1.49
18 0.276 0.859 0.464- 15 0.76
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)
0.472569180 0.212038040 0.494863670
0.571133090 0.449664170 0.409432200
0.322508170 0.351441950 0.673190960
0.374227500 0.581574520 0.540410940
0.333272090 0.214552640 0.581851820
0.606793500 0.294215870 0.446758710
0.300598580 0.513977000 0.670952980
0.512246450 0.597107910 0.452545060
0.334108870 0.098666070 0.674824070
0.218970800 0.209297950 0.486247850
0.658546480 0.228788890 0.323986270
0.707042990 0.291116920 0.557251360
0.155671250 0.545316620 0.660139930
0.360187040 0.567231070 0.796395090
0.313576850 0.919118630 0.436594430
0.477493590 0.670914380 0.328786800
0.615202950 0.668336060 0.533149540
0.275936800 0.859159220 0.463675980
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)
0.47256918 0.21203804 0.49486367
0.57113309 0.44966417 0.40943220
0.32250817 0.35144195 0.67319096
0.37422750 0.58157452 0.54041094
0.33327209 0.21455264 0.58185182
0.60679350 0.29421587 0.44675871
0.30059858 0.51397700 0.67095298
0.51224645 0.59710791 0.45254506
0.33410887 0.09866607 0.67482407
0.21897080 0.20929795 0.48624785
0.65854648 0.22878889 0.32398627
0.70704299 0.29111692 0.55725136
0.15567125 0.54531662 0.66013993
0.36018704 0.56723107 0.79639509
0.31357685 0.91911863 0.43659443
0.47749359 0.67091438 0.32878680
0.61520295 0.66833606 0.53314954
0.27593680 0.85915922 0.46367598
position of ions in cartesian coordinates (Angst):
4.72569180 2.12038040 4.94863670
5.71133090 4.49664170 4.09432200
3.22508170 3.51441950 6.73190960
3.74227500 5.81574520 5.40410940
3.33272090 2.14552640 5.81851820
6.06793500 2.94215870 4.46758710
3.00598580 5.13977000 6.70952980
5.12246450 5.97107910 4.52545060
3.34108870 0.98666070 6.74824070
2.18970800 2.09297950 4.86247850
6.58546480 2.28788890 3.23986270
7.07042990 2.91116920 5.57251360
1.55671250 5.45316620 6.60139930
3.60187040 5.67231070 7.96395090
3.13576850 9.19118630 4.36594430
4.77493590 6.70914380 3.28786800
6.15202950 6.68336060 5.33149540
2.75936800 8.59159220 4.63675980
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4062 (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) : 0.3739793E+03 (-0.1428036E+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 = 1066.40321166
-Hartree energ DENC = -2857.90767746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04200822
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02077000
eigenvalues EBANDS = -267.30386739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.97926303 eV
energy without entropy = 373.95849303 energy(sigma->0) = 373.97233970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707086E+03 (-0.3580751E+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 = 1066.40321166
-Hartree energ DENC = -2857.90767746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04200822
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145528
eigenvalues EBANDS = -637.99311605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.27069965 eV
energy without entropy = 3.26924437 energy(sigma->0) = 3.27021456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9991764E+02 (-0.9958873E+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 = 1066.40321166
-Hartree energ DENC = -2857.90767746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04200822
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01417901
eigenvalues EBANDS = -737.92348427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64694484 eV
energy without entropy = -96.66112385 energy(sigma->0) = -96.65167118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4612134E+01 (-0.4601317E+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 = 1066.40321166
-Hartree energ DENC = -2857.90767746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04200822
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01752611
eigenvalues EBANDS = -742.53896554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25907901 eV
energy without entropy = -101.27660512 energy(sigma->0) = -101.26492105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9137196E-01 (-0.9133453E-01)
number of electron 50.0000093 magnetization
augmentation part 2.7023606 magnetization
Broyden mixing:
rms(total) = 0.22699E+01 rms(broyden)= 0.22690E+01
rms(prec ) = 0.27732E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -2857.90767746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04200822
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01719664
eigenvalues EBANDS = -742.63000803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35045097 eV
energy without entropy = -101.36764761 energy(sigma->0) = -101.35618318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8674988E+01 (-0.3097036E+01)
number of electron 50.0000077 magnetization
augmentation part 2.1334163 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.13217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -2959.92786223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88533368
PAW double counting = 3157.13293675 -3095.52800995
entropy T*S EENTRO = 0.01766612
eigenvalues EBANDS = -637.29389033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67546310 eV
energy without entropy = -92.69312921 energy(sigma->0) = -92.68135180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8660869E+00 (-0.1717222E+00)
number of electron 50.0000075 magnetization
augmentation part 2.0474353 magnetization
Broyden mixing:
rms(total) = 0.47931E+00 rms(broyden)= 0.47925E+00
rms(prec ) = 0.58272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1153 1.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -2986.26050915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06765078
PAW double counting = 4873.30985469 -4811.83044289
entropy T*S EENTRO = 0.01548475
eigenvalues EBANDS = -612.14977719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80937615 eV
energy without entropy = -91.82486090 energy(sigma->0) = -91.81453774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3746114E+00 (-0.5442454E-01)
number of electron 50.0000076 magnetization
augmentation part 2.0663153 magnetization
Broyden mixing:
rms(total) = 0.16229E+00 rms(broyden)= 0.16228E+00
rms(prec ) = 0.22100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1934 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3001.79571945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37087388
PAW double counting = 5644.00750123 -5582.54044899
entropy T*S EENTRO = 0.01414622
eigenvalues EBANDS = -597.52948049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43476474 eV
energy without entropy = -91.44891096 energy(sigma->0) = -91.43948015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8065839E-01 (-0.1315356E-01)
number of electron 50.0000076 magnetization
augmentation part 2.0684272 magnetization
Broyden mixing:
rms(total) = 0.42067E-01 rms(broyden)= 0.42047E-01
rms(prec ) = 0.84606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5762
2.4364 1.0967 1.0967 1.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3017.49164793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37534742
PAW double counting = 5943.91189692 -5882.49833264
entropy T*S EENTRO = 0.01412628
eigenvalues EBANDS = -582.70385927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35410635 eV
energy without entropy = -91.36823263 energy(sigma->0) = -91.35881511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8124424E-02 (-0.4421556E-02)
number of electron 50.0000076 magnetization
augmentation part 2.0578562 magnetization
Broyden mixing:
rms(total) = 0.30029E-01 rms(broyden)= 0.30018E-01
rms(prec ) = 0.52665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
2.4807 2.4807 0.9494 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3027.27701051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76149138
PAW double counting = 5957.61778051 -5896.21899091
entropy T*S EENTRO = 0.01443365
eigenvalues EBANDS = -573.28204890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34598193 eV
energy without entropy = -91.36041557 energy(sigma->0) = -91.35079314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4635888E-02 (-0.1261611E-02)
number of electron 50.0000076 magnetization
augmentation part 2.0652658 magnetization
Broyden mixing:
rms(total) = 0.14018E-01 rms(broyden)= 0.14010E-01
rms(prec ) = 0.29412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6614
2.8128 1.9969 1.9094 0.9444 1.1523 1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3028.43811545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66774511
PAW double counting = 5878.44636779 -5817.00044136
entropy T*S EENTRO = 0.01435681
eigenvalues EBANDS = -572.07889356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35061781 eV
energy without entropy = -91.36497462 energy(sigma->0) = -91.35540342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3010699E-02 (-0.2770074E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0655335 magnetization
Broyden mixing:
rms(total) = 0.11022E-01 rms(broyden)= 0.11021E-01
rms(prec ) = 0.19029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7921
3.6519 2.5332 2.0774 1.1530 1.1530 0.9558 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3031.45703724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76775032
PAW double counting = 5895.03165609 -5833.58324053
entropy T*S EENTRO = 0.01434113
eigenvalues EBANDS = -569.16546116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35362851 eV
energy without entropy = -91.36796965 energy(sigma->0) = -91.35840889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3658157E-02 (-0.1876739E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0624714 magnetization
Broyden mixing:
rms(total) = 0.43536E-02 rms(broyden)= 0.43492E-02
rms(prec ) = 0.85683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8958
4.5633 2.5590 2.2176 1.5556 1.1478 1.1478 0.9692 1.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3033.18369653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79097612
PAW double counting = 5898.51973780 -5837.07396706
entropy T*S EENTRO = 0.01438326
eigenvalues EBANDS = -567.46308312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35728667 eV
energy without entropy = -91.37166993 energy(sigma->0) = -91.36208109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3336949E-02 (-0.5455421E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0629319 magnetization
Broyden mixing:
rms(total) = 0.27260E-02 rms(broyden)= 0.27245E-02
rms(prec ) = 0.47668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9456
5.6141 2.6950 2.3260 1.6561 0.9271 1.0599 1.0599 1.0863 1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3033.63299492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78787971
PAW double counting = 5900.80924716 -5839.36275369
entropy T*S EENTRO = 0.01438629
eigenvalues EBANDS = -567.01475103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36062362 eV
energy without entropy = -91.37500991 energy(sigma->0) = -91.36541905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1318093E-02 (-0.1152711E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0625237 magnetization
Broyden mixing:
rms(total) = 0.26696E-02 rms(broyden)= 0.26693E-02
rms(prec ) = 0.39280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9781
6.1033 2.7317 2.0802 2.0802 0.9486 0.9486 1.2562 1.2562 1.1880 1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3033.80039860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79160911
PAW double counting = 5901.71178631 -5840.26693439
entropy T*S EENTRO = 0.01438532
eigenvalues EBANDS = -566.85075233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36194171 eV
energy without entropy = -91.37632703 energy(sigma->0) = -91.36673682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1274700E-02 (-0.2776255E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0634008 magnetization
Broyden mixing:
rms(total) = 0.19079E-02 rms(broyden)= 0.19060E-02
rms(prec ) = 0.26175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9979
6.8170 3.1807 2.5131 2.0202 1.1514 1.1514 1.1251 0.9457 0.9457 1.0635
1.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3033.66684086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77936052
PAW double counting = 5895.44303899 -5833.99576431
entropy T*S EENTRO = 0.01436887
eigenvalues EBANDS = -566.97574248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36321641 eV
energy without entropy = -91.37758528 energy(sigma->0) = -91.36800604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1987195E-03 (-0.3294413E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0633291 magnetization
Broyden mixing:
rms(total) = 0.11743E-02 rms(broyden)= 0.11742E-02
rms(prec ) = 0.15886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9916
7.0787 3.3933 2.5742 2.0945 1.4636 1.1606 1.1606 1.1439 1.1439 0.9419
0.9419 0.8014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3033.69768291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78067652
PAW double counting = 5897.32238169 -5835.87576013
entropy T*S EENTRO = 0.01437383
eigenvalues EBANDS = -566.94576699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36341513 eV
energy without entropy = -91.37778896 energy(sigma->0) = -91.36820641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2274790E-03 (-0.5155735E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0632792 magnetization
Broyden mixing:
rms(total) = 0.10188E-02 rms(broyden)= 0.10180E-02
rms(prec ) = 0.13030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
7.3522 4.0990 2.5095 2.5095 1.8301 0.9626 0.9626 1.1326 1.1326 1.0376
1.0376 0.9043 0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3033.67391395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77981961
PAW double counting = 5897.43701709 -5835.99028108
entropy T*S EENTRO = 0.01437803
eigenvalues EBANDS = -566.96902517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36364261 eV
energy without entropy = -91.37802064 energy(sigma->0) = -91.36843529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1059239E-03 (-0.9943952E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0631878 magnetization
Broyden mixing:
rms(total) = 0.47695E-03 rms(broyden)= 0.47689E-03
rms(prec ) = 0.62364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0429
7.6655 4.4206 2.7339 2.4584 1.9329 1.0417 1.0417 1.1584 1.1584 1.1110
1.1110 0.9385 0.9140 0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3033.65926910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77944848
PAW double counting = 5897.61349255 -5836.16687513
entropy T*S EENTRO = 0.01437652
eigenvalues EBANDS = -566.98328472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36374854 eV
energy without entropy = -91.37812506 energy(sigma->0) = -91.36854071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3808673E-04 (-0.1509816E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0630577 magnetization
Broyden mixing:
rms(total) = 0.34119E-03 rms(broyden)= 0.34056E-03
rms(prec ) = 0.44707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0556
7.7364 4.7083 2.6816 2.6651 1.9194 1.9194 0.9950 0.9950 1.1569 1.1569
1.1016 1.1016 0.9194 0.9194 0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3033.67369634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78050197
PAW double counting = 5898.09699356 -5836.65062102
entropy T*S EENTRO = 0.01437525
eigenvalues EBANDS = -566.96970290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36378662 eV
energy without entropy = -91.37816187 energy(sigma->0) = -91.36857837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1696825E-04 (-0.2728883E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0630707 magnetization
Broyden mixing:
rms(total) = 0.21509E-03 rms(broyden)= 0.21506E-03
rms(prec ) = 0.27083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0589
7.9450 4.9722 2.9894 2.6686 2.1842 1.8862 1.0151 1.0151 1.1787 1.1787
1.1312 1.1312 0.9245 0.9245 0.9075 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3033.66971615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78018499
PAW double counting = 5898.05091366 -5836.60451511
entropy T*S EENTRO = 0.01437554
eigenvalues EBANDS = -566.97340938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36380359 eV
energy without entropy = -91.37817913 energy(sigma->0) = -91.36859544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.2699468E-05 (-0.1558138E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0630707 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.40321166
-Hartree energ DENC = -3033.66985599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78022434
PAW double counting = 5898.05610839 -5836.60970590
entropy T*S EENTRO = 0.01437593
eigenvalues EBANDS = -566.97331593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36380629 eV
energy without entropy = -91.37818222 energy(sigma->0) = -91.36859827
--------------------------------------------------------------------------------------------------------
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 -79.6928 2 -79.7384 3 -79.7374 4 -79.7534 5 -93.1548
6 -93.1419 7 -93.1562 8 -93.1666 9 -39.6751 10 -39.6599
11 -39.6684 12 -39.6293 13 -39.6961 14 -39.6815 15 -40.3718
16 -39.6958 17 -39.6858 18 -40.3725
E-fermi : -5.7099 XC(G=0): -2.6043 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3280 2.00000
2 -23.8098 2.00000
3 -23.7978 2.00000
4 -23.2570 2.00000
5 -14.3175 2.00000
6 -13.0880 2.00000
7 -13.0719 2.00000
8 -11.0963 2.00000
9 -10.2668 2.00000
10 -9.6387 2.00000
11 -9.3505 2.00000
12 -9.1903 2.00000
13 -9.0941 2.00000
14 -9.0788 2.00000
15 -8.7909 2.00000
16 -8.5496 2.00000
17 -8.1517 2.00000
18 -7.6686 2.00000
19 -7.5932 2.00000
20 -7.2033 2.00000
21 -7.0105 2.00000
22 -6.8700 2.00000
23 -6.2089 2.00237
24 -6.1681 2.00559
25 -5.8722 1.98578
26 0.1589 0.00000
27 0.3938 0.00000
28 0.5241 0.00000
29 0.5689 0.00000
30 0.7556 0.00000
31 1.2915 0.00000
32 1.4117 0.00000
33 1.4903 0.00000
34 1.5856 0.00000
35 1.7796 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.8102 2.00000
3 -23.7982 2.00000
4 -23.2575 2.00000
5 -14.3177 2.00000
6 -13.0881 2.00000
7 -13.0724 2.00000
8 -11.0969 2.00000
9 -10.2651 2.00000
10 -9.6409 2.00000
11 -9.3502 2.00000
12 -9.1916 2.00000
13 -9.0947 2.00000
14 -9.0792 2.00000
15 -8.7912 2.00000
16 -8.5500 2.00000
17 -8.1525 2.00000
18 -7.6689 2.00000
19 -7.5945 2.00000
20 -7.2046 2.00000
21 -7.0110 2.00000
22 -6.8709 2.00000
23 -6.2071 2.00247
24 -6.1676 2.00565
25 -5.8792 2.00203
26 0.2872 0.00000
27 0.3416 0.00000
28 0.5479 0.00000
29 0.6903 0.00000
30 0.7450 0.00000
31 0.9523 0.00000
32 1.3976 0.00000
33 1.5729 0.00000
34 1.6729 0.00000
35 1.7043 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.8103 2.00000
3 -23.7984 2.00000
4 -23.2574 2.00000
5 -14.3172 2.00000
6 -13.0890 2.00000
7 -13.0729 2.00000
8 -11.0957 2.00000
9 -10.2432 2.00000
10 -9.6174 2.00000
11 -9.4383 2.00000
12 -9.2650 2.00000
13 -9.1595 2.00000
14 -8.9288 2.00000
15 -8.7263 2.00000
16 -8.5503 2.00000
17 -8.1785 2.00000
18 -7.6700 2.00000
19 -7.5936 2.00000
20 -7.2054 2.00000
21 -7.0098 2.00000
22 -6.8838 2.00000
23 -6.2089 2.00237
24 -6.1695 2.00544
25 -5.8697 1.97950
26 0.2547 0.00000
27 0.4306 0.00000
28 0.4869 0.00000
29 0.6557 0.00000
30 0.9362 0.00000
31 1.0682 0.00000
32 1.3046 0.00000
33 1.5373 0.00000
34 1.6105 0.00000
35 1.7228 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.8102 2.00000
3 -23.7983 2.00000
4 -23.2575 2.00000
5 -14.3177 2.00000
6 -13.0882 2.00000
7 -13.0722 2.00000
8 -11.0968 2.00000
9 -10.2668 2.00000
10 -9.6392 2.00000
11 -9.3509 2.00000
12 -9.1908 2.00000
13 -9.0948 2.00000
14 -9.0797 2.00000
15 -8.7914 2.00000
16 -8.5492 2.00000
17 -8.1527 2.00000
18 -7.6692 2.00000
19 -7.5942 2.00000
20 -7.2046 2.00000
21 -7.0098 2.00000
22 -6.8709 2.00000
23 -6.2093 2.00235
24 -6.1699 2.00540
25 -5.8741 1.99044
26 0.2511 0.00000
27 0.4500 0.00000
28 0.5171 0.00000
29 0.6878 0.00000
30 0.7472 0.00000
31 0.8389 0.00000
32 1.3151 0.00000
33 1.5061 0.00000
34 1.6757 0.00000
35 1.7634 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.8101 2.00000
3 -23.7983 2.00000
4 -23.2575 2.00000
5 -14.3172 2.00000
6 -13.0890 2.00000
7 -13.0731 2.00000
8 -11.0956 2.00000
9 -10.2412 2.00000
10 -9.6191 2.00000
11 -9.4377 2.00000
12 -9.2652 2.00000
13 -9.1603 2.00000
14 -8.9286 2.00000
15 -8.7261 2.00000
16 -8.5501 2.00000
17 -8.1787 2.00000
18 -7.6697 2.00000
19 -7.5939 2.00000
20 -7.2058 2.00000
21 -7.0098 2.00000
22 -6.8836 2.00000
23 -6.2071 2.00247
24 -6.1678 2.00563
25 -5.8760 1.99477
26 0.3228 0.00000
27 0.5198 0.00000
28 0.5289 0.00000
29 0.6389 0.00000
30 0.9197 0.00000
31 1.0924 0.00000
32 1.2482 0.00000
33 1.4649 0.00000
34 1.4916 0.00000
35 1.6186 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.8101 2.00000
3 -23.7984 2.00000
4 -23.2575 2.00000
5 -14.3172 2.00000
6 -13.0890 2.00000
7 -13.0729 2.00000
8 -11.0957 2.00000
9 -10.2429 2.00000
10 -9.6176 2.00000
11 -9.4381 2.00000
12 -9.2649 2.00000
13 -9.1602 2.00000
14 -8.9290 2.00000
15 -8.7261 2.00000
16 -8.5494 2.00000
17 -8.1790 2.00000
18 -7.6701 2.00000
19 -7.5938 2.00000
20 -7.2056 2.00000
21 -7.0086 2.00000
22 -6.8835 2.00000
23 -6.2087 2.00238
24 -6.1704 2.00535
25 -5.8710 1.98273
26 0.3566 0.00000
27 0.3839 0.00000
28 0.5541 0.00000
29 0.7137 0.00000
30 0.9327 0.00000
31 1.0387 0.00000
32 1.2660 0.00000
33 1.3563 0.00000
34 1.5316 0.00000
35 1.7157 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.8102 2.00000
3 -23.7981 2.00000
4 -23.2576 2.00000
5 -14.3178 2.00000
6 -13.0881 2.00000
7 -13.0724 2.00000
8 -11.0969 2.00000
9 -10.2648 2.00000
10 -9.6409 2.00000
11 -9.3502 2.00000
12 -9.1916 2.00000
13 -9.0948 2.00000
14 -9.0797 2.00000
15 -8.7910 2.00000
16 -8.5490 2.00000
17 -8.1530 2.00000
18 -7.6689 2.00000
19 -7.5944 2.00000
20 -7.2049 2.00000
21 -7.0099 2.00000
22 -6.8707 2.00000
23 -6.2068 2.00248
24 -6.1685 2.00556
25 -5.8806 2.00490
26 0.2753 0.00000
27 0.4047 0.00000
28 0.5390 0.00000
29 0.7336 0.00000
30 0.8659 0.00000
31 1.0618 0.00000
32 1.1781 0.00000
33 1.3991 0.00000
34 1.6302 0.00000
35 1.7256 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3281 2.00000
2 -23.8097 2.00000
3 -23.7979 2.00000
4 -23.2572 2.00000
5 -14.3171 2.00000
6 -13.0888 2.00000
7 -13.0728 2.00000
8 -11.0951 2.00000
9 -10.2408 2.00000
10 -9.6189 2.00000
11 -9.4372 2.00000
12 -9.2647 2.00000
13 -9.1605 2.00000
14 -8.9284 2.00000
15 -8.7256 2.00000
16 -8.5488 2.00000
17 -8.1789 2.00000
18 -7.6691 2.00000
19 -7.5934 2.00000
20 -7.2053 2.00000
21 -7.0084 2.00000
22 -6.8826 2.00000
23 -6.2063 2.00251
24 -6.1683 2.00557
25 -5.8766 1.99626
26 0.3511 0.00000
27 0.4795 0.00000
28 0.5452 0.00000
29 0.6747 0.00000
30 1.0400 0.00000
31 1.2178 0.00000
32 1.2443 0.00000
33 1.4395 0.00000
34 1.5323 0.00000
35 1.6280 0.00000
--------------------------------------------------------------------------------------------------------
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
13.681 -16.763 -0.040 -0.019 0.003 0.050 0.024 -0.004
-16.763 20.569 0.051 0.024 -0.004 -0.064 -0.031 0.005
-0.040 0.051 -10.247 0.011 -0.036 12.658 -0.015 0.048
-0.019 0.024 0.011 -10.252 0.064 -0.015 12.665 -0.085
0.003 -0.004 -0.036 0.064 -10.348 0.048 -0.085 12.793
0.050 -0.064 12.658 -0.015 0.048 -15.556 0.021 -0.064
0.024 -0.031 -0.015 12.665 -0.085 0.021 -15.564 0.115
-0.004 0.005 0.048 -0.085 12.793 -0.064 0.115 -15.736
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.140 0.065 -0.011 0.057 0.026 -0.004
0.574 0.140 0.131 0.061 -0.010 0.026 0.012 -0.002
0.140 0.131 2.259 -0.027 0.070 0.276 -0.017 0.049
0.065 0.061 -0.027 2.293 -0.122 -0.017 0.287 -0.087
-0.011 -0.010 0.070 -0.122 2.468 0.049 -0.087 0.415
0.057 0.026 0.276 -0.017 0.049 0.038 -0.005 0.014
0.026 0.012 -0.017 0.287 -0.087 -0.005 0.042 -0.024
-0.004 -0.002 0.049 -0.087 0.415 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 138.89255 1251.46087 -323.95231 -42.09116 -36.94867 -725.14327
Hartree 833.42741 1691.74295 508.49487 -35.85719 -23.62397 -468.97993
E(xc) -204.52713 -203.89925 -204.84118 0.05857 -0.06480 -0.64644
Local -1550.82667 -3499.10668 -775.92466 80.15246 57.79390 1169.17157
n-local 14.92441 13.86940 15.40627 -0.48609 0.02276 0.94848
augment 7.62143 6.95380 8.00606 0.01442 0.06027 0.78007
Kinetic 749.78069 728.55689 762.14887 -1.87515 2.78885 23.74901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1742630 -2.8889713 -3.1290244 -0.0841468 0.0283330 -0.1205242
in kB -5.0857323 -4.6286444 -5.0132520 -0.1348181 0.0453945 -0.1931011
external PRESSURE = -4.9092095 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.184E+03 0.574E+02 0.363E+02 -.200E+03 -.652E+02 -.116E+01 0.165E+02 0.776E+01 0.198E-05 0.515E-04 0.120E-03
-.131E+03 -.447E+02 0.152E+03 0.135E+03 0.467E+02 -.169E+03 -.440E+01 -.182E+01 0.162E+02 0.126E-03 0.135E-03 -.149E-03
0.845E+02 0.559E+02 -.184E+03 -.821E+02 -.616E+02 0.203E+03 -.231E+01 0.551E+01 -.184E+02 -.105E-03 -.455E-04 0.275E-03
0.911E+02 -.159E+03 0.205E+02 -.104E+03 0.169E+03 -.291E+02 0.129E+02 -.102E+02 0.859E+01 0.181E-03 0.636E-04 0.830E-04
0.114E+03 0.137E+03 -.201E+02 -.117E+03 -.140E+03 0.199E+02 0.246E+01 0.251E+01 0.215E+00 0.263E-03 0.102E-03 -.580E-05
-.165E+03 0.814E+02 0.413E+02 0.168E+03 -.827E+02 -.414E+02 -.336E+01 0.114E+01 0.143E+00 -.289E-03 -.975E-04 0.669E-04
0.105E+03 -.920E+02 -.131E+03 -.107E+03 0.936E+02 0.134E+03 0.159E+01 -.150E+01 -.234E+01 0.609E-04 -.141E-03 0.129E-03
-.778E+02 -.153E+03 0.615E+02 0.793E+02 0.156E+03 -.622E+02 -.145E+01 -.326E+01 0.638E+00 0.741E-05 -.172E-04 -.242E-04
0.929E+01 0.403E+02 -.320E+02 -.928E+01 -.428E+02 0.340E+02 -.237E-01 0.251E+01 -.201E+01 -.150E-04 -.990E-05 0.202E-04
0.450E+02 0.154E+02 0.268E+02 -.474E+02 -.156E+02 -.288E+02 0.241E+01 0.120E+00 0.203E+01 0.989E-05 0.603E-05 0.256E-04
-.287E+02 0.251E+02 0.404E+02 0.298E+02 -.266E+02 -.431E+02 -.112E+01 0.142E+01 0.266E+01 -.477E-07 -.529E-05 -.302E-04
-.452E+02 0.991E+01 -.279E+02 0.473E+02 -.996E+01 0.302E+02 -.211E+01 0.773E-01 -.232E+01 -.559E-05 0.138E-04 0.184E-04
0.505E+02 -.169E+02 -.954E+01 -.536E+02 0.176E+02 0.930E+01 0.311E+01 -.674E+00 0.234E+00 -.204E-05 -.162E-04 0.522E-04
-.698E+01 -.233E+02 -.490E+02 0.826E+01 0.245E+02 0.516E+02 -.127E+01 -.113E+01 -.269E+01 0.251E-05 0.446E-05 0.343E-04
-.196E+00 -.129E+02 0.165E+02 0.254E+01 0.166E+02 -.182E+02 -.246E+01 -.390E+01 0.179E+01 0.171E-04 -.344E-04 0.265E-04
0.237E+01 -.314E+02 0.436E+02 -.312E+01 0.330E+02 -.463E+02 0.771E+00 -.161E+01 0.270E+01 0.187E-04 0.188E-04 -.197E-04
-.387E+02 -.332E+02 -.180E+02 0.409E+02 0.347E+02 0.197E+02 -.219E+01 -.152E+01 -.170E+01 -.272E-04 -.516E-06 -.487E-05
0.226E+02 0.881E+01 -.191E+00 -.249E+02 -.126E+02 0.187E+01 0.246E+01 0.393E+01 -.176E+01 0.539E-04 0.261E-04 0.118E-04
-----------------------------------------------------------------------------------------------
-.383E+01 -.810E+01 -.117E+02 0.320E-13 -.444E-13 0.515E-13 0.381E+01 0.809E+01 0.117E+02 0.298E-03 0.530E-04 0.630E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72569 2.12038 4.94864 0.044831 0.057682 -0.017092
5.71133 4.49664 4.09432 -0.054660 0.174245 0.000961
3.22508 3.51442 6.73191 0.026219 -0.190458 -0.076311
3.74228 5.81575 5.40411 -0.006159 -0.006358 0.030574
3.33272 2.14553 5.81852 -0.019557 0.038668 0.052578
6.06794 2.94216 4.46759 0.003817 -0.160291 0.047678
3.00599 5.13977 6.70953 -0.022577 0.096454 0.027297
5.12246 5.97108 4.52545 0.029736 -0.080278 -0.036980
3.34109 0.98666 6.74824 -0.010296 0.029263 -0.007422
2.18971 2.09298 4.86248 0.013123 -0.005859 0.026445
6.58546 2.28789 3.23986 -0.010811 -0.005086 -0.001011
7.07043 2.91117 5.57251 -0.018734 0.025723 -0.017338
1.55671 5.45317 6.60140 -0.003238 -0.001052 -0.001797
3.60187 5.67231 7.96395 0.000324 0.022577 -0.005205
3.13577 9.19119 4.36594 -0.112862 -0.174337 0.062545
4.77494 6.70914 3.28787 0.020886 -0.003468 -0.029426
6.15203 6.68336 5.33150 0.006602 0.003981 0.024786
2.75937 8.59159 4.63676 0.113358 0.178595 -0.080284
-----------------------------------------------------------------------------------
total drift: -0.019629 -0.006484 0.017672
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3638062901 eV
energy without entropy= -91.3781822213 energy(sigma->0) = -91.36859827
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.235 2.978 0.005 4.217
3 1.236 2.973 0.005 4.214
4 1.236 2.974 0.005 4.215
5 0.672 0.953 0.304 1.929
6 0.671 0.956 0.308 1.934
7 0.673 0.958 0.308 1.939
8 0.672 0.955 0.305 1.933
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 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.189
User time (sec): 157.361
System time (sec): 0.828
Elapsed time (sec): 158.356
Maximum memory used (kb): 890136.
Average memory used (kb): N/A
Minor page faults: 145774
Major page faults: 0
Voluntary context switches: 2384