iterations/neb0_image08_iter100_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 01:08:34
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 0.471 0.219 0.490- 5 1.64 6 1.64
2 0.561 0.460 0.401- 6 1.64 8 1.64
3 0.328 0.352 0.678- 7 1.64 5 1.65
4 0.369 0.584 0.545- 7 1.64 8 1.65
5 0.333 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.513 0.676- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.505 0.605 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.329 0.099 0.663- 5 1.48
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.244 0.325- 6 1.48
12 0.698 0.314 0.560- 6 1.49
13 0.152 0.538 0.666- 7 1.49
14 0.357 0.570 0.801- 7 1.49
15 0.333 0.849 0.419- 18 0.75
16 0.473 0.683 0.332- 8 1.48
17 0.609 0.672 0.537- 8 1.49
18 0.307 0.816 0.481- 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)
0.471401480 0.219299130 0.489764250
0.561499560 0.459628580 0.400892570
0.328381450 0.351669540 0.678061430
0.369374140 0.583530860 0.544745790
0.332649210 0.220735670 0.577733400
0.603001420 0.307093710 0.444745760
0.299017850 0.513466810 0.675679180
0.505093730 0.604588660 0.453374240
0.329449980 0.099314870 0.662650880
0.217624120 0.227051090 0.483328010
0.663339230 0.243653940 0.325101220
0.697707330 0.314013730 0.559689240
0.152445910 0.538440290 0.665778430
0.356550850 0.570430430 0.800640300
0.332876570 0.848813330 0.418605200
0.473481640 0.683145830 0.332145520
0.608715890 0.671595110 0.536899830
0.307475800 0.816046390 0.481222700
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)
0.47140148 0.21929913 0.48976425
0.56149956 0.45962858 0.40089257
0.32838145 0.35166954 0.67806143
0.36937414 0.58353086 0.54474579
0.33264921 0.22073567 0.57773340
0.60300142 0.30709371 0.44474576
0.29901785 0.51346681 0.67567918
0.50509373 0.60458866 0.45337424
0.32944998 0.09931487 0.66265088
0.21762412 0.22705109 0.48332801
0.66333923 0.24365394 0.32510122
0.69770733 0.31401373 0.55968924
0.15244591 0.53844029 0.66577843
0.35655085 0.57043043 0.80064030
0.33287657 0.84881333 0.41860520
0.47348164 0.68314583 0.33214552
0.60871589 0.67159511 0.53689983
0.30747580 0.81604639 0.48122270
position of ions in cartesian coordinates (Angst):
4.71401480 2.19299130 4.89764250
5.61499560 4.59628580 4.00892570
3.28381450 3.51669540 6.78061430
3.69374140 5.83530860 5.44745790
3.32649210 2.20735670 5.77733400
6.03001420 3.07093710 4.44745760
2.99017850 5.13466810 6.75679180
5.05093730 6.04588660 4.53374240
3.29449980 0.99314870 6.62650880
2.17624120 2.27051090 4.83328010
6.63339230 2.43653940 3.25101220
6.97707330 3.14013730 5.59689240
1.52445910 5.38440290 6.65778430
3.56550850 5.70430430 8.00640300
3.32876570 8.48813330 4.18605200
4.73481640 6.83145830 3.32145520
6.08715890 6.71595110 5.36899830
3.07475800 8.16046390 4.81222700
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 4066 (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) : 0.3756096E+03 (-0.1428029E+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 = 1091.31479200
-Hartree energ DENC = -2882.42186634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18326906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00649982
eigenvalues EBANDS = -266.19791861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.60959393 eV
energy without entropy = 375.60309411 energy(sigma->0) = 375.60742732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3720654E+03 (-0.3589439E+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 = 1091.31479200
-Hartree energ DENC = -2882.42186634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18326906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00453095
eigenvalues EBANDS = -638.26134912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.54419454 eV
energy without entropy = 3.53966359 energy(sigma->0) = 3.54268422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002937E+03 (-0.9995322E+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 = 1091.31479200
-Hartree energ DENC = -2882.42186634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18326906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01532923
eigenvalues EBANDS = -738.56588890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74954695 eV
energy without entropy = -96.76487619 energy(sigma->0) = -96.75465670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4382520E+01 (-0.4372435E+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 = 1091.31479200
-Hartree energ DENC = -2882.42186634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18326906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02015544
eigenvalues EBANDS = -742.95323491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13206675 eV
energy without entropy = -101.15222219 energy(sigma->0) = -101.13878523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8733542E-01 (-0.8729680E-01)
number of electron 50.0000232 magnetization
augmentation part 2.6962437 magnetization
Broyden mixing:
rms(total) = 0.22683E+01 rms(broyden)= 0.22674E+01
rms(prec ) = 0.27704E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -2882.42186634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18326906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01978204
eigenvalues EBANDS = -743.04019693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21940217 eV
energy without entropy = -101.23918421 energy(sigma->0) = -101.22599619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8619468E+01 (-0.3077132E+01)
number of electron 50.0000195 magnetization
augmentation part 2.1280820 magnetization
Broyden mixing:
rms(total) = 0.11876E+01 rms(broyden)= 0.11873E+01
rms(prec ) = 0.13201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
1.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -2984.13033973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98717247
PAW double counting = 3156.29120776 -3094.67666252
entropy T*S EENTRO = 0.01916353
eigenvalues EBANDS = -638.04041914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59993445 eV
energy without entropy = -92.61909798 energy(sigma->0) = -92.60632229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8659098E+00 (-0.1691203E+00)
number of electron 50.0000191 magnetization
augmentation part 2.0420978 magnetization
Broyden mixing:
rms(total) = 0.48044E+00 rms(broyden)= 0.48038E+00
rms(prec ) = 0.58481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.1140 1.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3010.62340448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15691543
PAW double counting = 4871.52076115 -4810.03111694
entropy T*S EENTRO = 0.01663162
eigenvalues EBANDS = -612.72375464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73402468 eV
energy without entropy = -91.75065630 energy(sigma->0) = -91.73956855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3792252E+00 (-0.5584947E-01)
number of electron 50.0000193 magnetization
augmentation part 2.0616394 magnetization
Broyden mixing:
rms(total) = 0.16181E+00 rms(broyden)= 0.16179E+00
rms(prec ) = 0.22131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.1903 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3026.36172103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45847467
PAW double counting = 5643.08490246 -5581.60571212
entropy T*S EENTRO = 0.01500654
eigenvalues EBANDS = -597.89569322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35479951 eV
energy without entropy = -91.36980605 energy(sigma->0) = -91.35980169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8214447E-01 (-0.1296799E-01)
number of electron 50.0000193 magnetization
augmentation part 2.0636665 magnetization
Broyden mixing:
rms(total) = 0.42445E-01 rms(broyden)= 0.42423E-01
rms(prec ) = 0.86131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5913
2.4596 1.0968 1.0968 1.7119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3042.13254970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45299975
PAW double counting = 5943.58723305 -5882.16153757
entropy T*S EENTRO = 0.01488464
eigenvalues EBANDS = -582.98362839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27265503 eV
energy without entropy = -91.28753967 energy(sigma->0) = -91.27761658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9158645E-02 (-0.4665964E-02)
number of electron 50.0000192 magnetization
augmentation part 2.0529347 magnetization
Broyden mixing:
rms(total) = 0.30660E-01 rms(broyden)= 0.30647E-01
rms(prec ) = 0.53557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
2.4991 2.4991 0.9482 1.1577 1.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3052.33085108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85428742
PAW double counting = 5958.80572754 -5897.39555713
entropy T*S EENTRO = 0.01521991
eigenvalues EBANDS = -573.16226625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26349639 eV
energy without entropy = -91.27871630 energy(sigma->0) = -91.26856969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4642907E-02 (-0.1364653E-02)
number of electron 50.0000192 magnetization
augmentation part 2.0604255 magnetization
Broyden mixing:
rms(total) = 0.15306E-01 rms(broyden)= 0.15298E-01
rms(prec ) = 0.30271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6685
2.7979 1.9785 1.9785 0.9467 1.1547 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3053.50908198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75025779
PAW double counting = 5870.00985886 -5808.55138514
entropy T*S EENTRO = 0.01515341
eigenvalues EBANDS = -571.93288541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26813930 eV
energy without entropy = -91.28329270 energy(sigma->0) = -91.27319043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2931557E-02 (-0.3049601E-03)
number of electron 50.0000192 magnetization
augmentation part 2.0610755 magnetization
Broyden mixing:
rms(total) = 0.12104E-01 rms(broyden)= 0.12103E-01
rms(prec ) = 0.20178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
3.5696 2.5780 1.9546 1.0047 1.0047 1.1408 1.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3056.44011266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85010301
PAW double counting = 5891.74274435 -5830.28132385
entropy T*S EENTRO = 0.01508063
eigenvalues EBANDS = -569.10750553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27107085 eV
energy without entropy = -91.28615149 energy(sigma->0) = -91.27609773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3554934E-02 (-0.1507426E-03)
number of electron 50.0000192 magnetization
augmentation part 2.0584562 magnetization
Broyden mixing:
rms(total) = 0.46090E-02 rms(broyden)= 0.46055E-02
rms(prec ) = 0.91758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8281
4.2667 2.5091 2.2036 0.9411 1.1817 1.1817 1.1703 1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3058.03020717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86667542
PAW double counting = 5892.66893339 -5831.20899456
entropy T*S EENTRO = 0.01512449
eigenvalues EBANDS = -567.53610055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27462579 eV
energy without entropy = -91.28975028 energy(sigma->0) = -91.27966728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3120360E-02 (-0.6364548E-04)
number of electron 50.0000192 magnetization
augmentation part 2.0575985 magnetization
Broyden mixing:
rms(total) = 0.38472E-02 rms(broyden)= 0.38450E-02
rms(prec ) = 0.61314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9090
5.4021 2.6643 2.3627 1.5341 0.9100 1.0907 1.0907 1.0629 1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3058.74025634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87991141
PAW double counting = 5900.48673914 -5839.02839535
entropy T*S EENTRO = 0.01516881
eigenvalues EBANDS = -566.84085700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27774615 eV
energy without entropy = -91.29291495 energy(sigma->0) = -91.28280242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1878146E-02 (-0.1921993E-04)
number of electron 50.0000192 magnetization
augmentation part 2.0570718 magnetization
Broyden mixing:
rms(total) = 0.41328E-02 rms(broyden)= 0.41323E-02
rms(prec ) = 0.55234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9758
6.1930 2.8091 2.3789 1.9319 1.1879 1.1879 0.9404 0.9404 1.0945 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3058.99779319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88495434
PAW double counting = 5902.33325555 -5840.87692271
entropy T*S EENTRO = 0.01514698
eigenvalues EBANDS = -566.58820845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27962429 eV
energy without entropy = -91.29477127 energy(sigma->0) = -91.28467329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1274207E-02 (-0.3851077E-04)
number of electron 50.0000192 magnetization
augmentation part 2.0585335 magnetization
Broyden mixing:
rms(total) = 0.19758E-02 rms(broyden)= 0.19729E-02
rms(prec ) = 0.27643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
6.8536 3.1850 2.5409 1.9633 1.1562 1.1562 1.1716 0.9803 0.9347 1.0237
1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3058.79801665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86786632
PAW double counting = 5893.49211252 -5832.03233005
entropy T*S EENTRO = 0.01511207
eigenvalues EBANDS = -566.77558591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28089850 eV
energy without entropy = -91.29601057 energy(sigma->0) = -91.28593586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3687653E-03 (-0.7083976E-05)
number of electron 50.0000192 magnetization
augmentation part 2.0585929 magnetization
Broyden mixing:
rms(total) = 0.14417E-02 rms(broyden)= 0.14412E-02
rms(prec ) = 0.18687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9747
7.0164 3.3201 2.5853 2.1637 1.5335 1.1100 1.1100 1.1126 1.1126 0.8925
0.8925 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3058.80577016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86799718
PAW double counting = 5894.60576221 -5833.14653139
entropy T*S EENTRO = 0.01513814
eigenvalues EBANDS = -566.76780644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28126727 eV
energy without entropy = -91.29640540 energy(sigma->0) = -91.28631331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2620273E-03 (-0.4630636E-05)
number of electron 50.0000192 magnetization
augmentation part 2.0584775 magnetization
Broyden mixing:
rms(total) = 0.12997E-02 rms(broyden)= 0.12993E-02
rms(prec ) = 0.16094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0136
7.3215 4.0432 2.6100 2.4241 1.8080 1.1529 1.1529 1.0657 1.0657 0.9054
0.9054 0.8611 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3058.76826389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86615751
PAW double counting = 5894.41861190 -5832.95937891
entropy T*S EENTRO = 0.01514270
eigenvalues EBANDS = -566.80374180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28152929 eV
energy without entropy = -91.29667200 energy(sigma->0) = -91.28657686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7848503E-04 (-0.1003113E-05)
number of electron 50.0000192 magnetization
augmentation part 2.0582931 magnetization
Broyden mixing:
rms(total) = 0.63790E-03 rms(broyden)= 0.63777E-03
rms(prec ) = 0.81430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9986
7.5510 4.2000 2.7090 2.3311 1.9137 1.0072 1.0072 1.1517 1.1517 1.0805
1.0805 0.9335 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3058.77382298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86689959
PAW double counting = 5895.31019655 -5833.85130969
entropy T*S EENTRO = 0.01513656
eigenvalues EBANDS = -566.79865100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28160778 eV
energy without entropy = -91.29674434 energy(sigma->0) = -91.28665330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3540330E-04 (-0.1640114E-05)
number of electron 50.0000192 magnetization
augmentation part 2.0582358 magnetization
Broyden mixing:
rms(total) = 0.33207E-03 rms(broyden)= 0.33119E-03
rms(prec ) = 0.44258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9897
7.7348 4.5243 2.6297 2.6297 1.7684 1.5037 0.9618 0.9618 1.1107 1.1107
1.1032 1.1032 0.9226 0.9226 0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3058.78182157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86759573
PAW double counting = 5895.65347682 -5834.19465936
entropy T*S EENTRO = 0.01512903
eigenvalues EBANDS = -566.79130704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28164318 eV
energy without entropy = -91.29677221 energy(sigma->0) = -91.28668619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1911405E-04 (-0.3286754E-06)
number of electron 50.0000192 magnetization
augmentation part 2.0582247 magnetization
Broyden mixing:
rms(total) = 0.31614E-03 rms(broyden)= 0.31610E-03
rms(prec ) = 0.40290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9774
7.8404 4.6947 2.7615 2.5158 1.8201 1.8201 0.9976 0.9976 1.1744 1.1744
1.0776 1.0776 0.9456 0.9456 0.8980 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3058.77800766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86736672
PAW double counting = 5895.80025420 -5834.34149754
entropy T*S EENTRO = 0.01513080
eigenvalues EBANDS = -566.79485201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28166230 eV
energy without entropy = -91.29679310 energy(sigma->0) = -91.28670590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9104528E-05 (-0.1541450E-06)
number of electron 50.0000192 magnetization
augmentation part 2.0582247 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.31479200
-Hartree energ DENC = -3058.77990728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86750143
PAW double counting = 5895.96377453 -5834.50505195
entropy T*S EENTRO = 0.01513255
eigenvalues EBANDS = -566.79306386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28167140 eV
energy without entropy = -91.29680395 energy(sigma->0) = -91.28671558
--------------------------------------------------------------------------------------------------------
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 -79.6932 2 -79.6987 3 -79.7328 4 -79.7503 5 -93.1508
6 -93.1166 7 -93.1699 8 -93.1478 9 -39.7229 10 -39.6795
11 -39.6837 12 -39.6349 13 -39.6918 14 -39.6905 15 -40.3680
16 -39.7219 17 -39.6685 18 -40.3926
E-fermi : -5.7428 XC(G=0): -2.5858 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3316 2.00000
2 -23.8076 2.00000
3 -23.7960 2.00000
4 -23.2514 2.00000
5 -14.2679 2.00000
6 -13.0758 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.762 20.569 0.054 0.026 -0.005 -0.068 -0.033 0.006
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-0.021 0.026 0.012 -10.253 0.062 -0.016 12.665 -0.083
0.004 -0.005 -0.038 0.062 -10.346 0.051 -0.083 12.790
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total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.147 0.071 -0.014 0.060 0.029 -0.005
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0.147 0.137 2.265 -0.028 0.075 0.280 -0.017 0.052
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-0.005 -0.002 0.052 -0.085 0.412 0.015 -0.024 0.077
------------------------ 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 82.90956 1232.98661 -224.58350 -60.61182 -54.88658 -726.96752
Hartree 793.53602 1686.22609 579.01301 -49.08234 -37.13414 -471.61290
E(xc) -204.64000 -204.06758 -204.76052 -0.03618 -0.09423 -0.65488
Local -1456.75410 -3479.72681 -939.71126 110.22975 88.54505 1173.75191
n-local 14.93344 14.74472 15.28102 -0.07022 0.11691 0.72184
augment 7.63143 6.94283 7.81599 -0.00607 0.06884 0.78149
Kinetic 751.94045 733.60269 756.14687 -1.06411 3.40510 24.06703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9101590 -1.7583873 -3.2653411 -0.6409821 0.0209497 0.0869665
in kB -4.6625907 -2.8172482 -5.2316554 -1.0269669 0.0335651 0.1393357
external PRESSURE = -4.2371648 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
-----------------------------------------------------------------------------------------------
-.360E+02 0.190E+03 0.646E+02 0.375E+02 -.208E+03 -.731E+02 -.147E+01 0.173E+02 0.844E+01 -.524E-04 0.908E-04 0.157E-03
-.121E+03 -.440E+02 0.169E+03 0.124E+03 0.456E+02 -.188E+03 -.292E+01 -.151E+01 0.194E+02 0.137E-03 0.258E-03 -.665E-03
0.699E+02 0.644E+02 -.195E+03 -.649E+02 -.709E+02 0.215E+03 -.497E+01 0.635E+01 -.199E+02 -.291E-04 0.369E-04 0.515E-03
0.937E+02 -.151E+03 0.116E+02 -.106E+03 0.161E+03 -.196E+02 0.126E+02 -.948E+01 0.785E+01 -.892E-04 0.155E-03 0.259E-04
0.118E+03 0.140E+03 -.128E+02 -.121E+03 -.142E+03 0.126E+02 0.262E+01 0.217E+01 0.267E+00 -.450E-03 0.236E-03 0.596E-03
-.169E+03 0.778E+02 0.377E+02 0.172E+03 -.785E+02 -.377E+02 -.340E+01 0.607E+00 -.611E-01 0.244E-03 0.847E-03 -.350E-03
0.108E+03 -.869E+02 -.135E+03 -.109E+03 0.884E+02 0.137E+03 0.165E+01 -.143E+01 -.229E+01 0.186E-03 -.174E-03 -.778E-04
-.760E+02 -.154E+03 0.561E+02 0.782E+02 0.157E+03 -.571E+02 -.221E+01 -.283E+01 0.101E+01 -.452E-04 -.490E-03 -.723E-04
0.109E+02 0.419E+02 -.286E+02 -.110E+02 -.446E+02 0.304E+02 0.644E-01 0.265E+01 -.185E+01 -.540E-04 -.541E-04 0.689E-04
0.459E+02 0.142E+02 0.275E+02 -.483E+02 -.141E+02 -.295E+02 0.243E+01 -.126E+00 0.201E+01 -.680E-04 0.520E-05 0.261E-04
-.312E+02 0.247E+02 0.392E+02 0.325E+02 -.261E+02 -.418E+02 -.131E+01 0.136E+01 0.262E+01 0.517E-04 0.178E-04 -.958E-04
-.454E+02 0.739E+01 -.295E+02 0.475E+02 -.727E+01 0.319E+02 -.200E+01 -.144E+00 -.242E+01 0.627E-04 0.577E-04 0.478E-04
0.512E+02 -.149E+02 -.103E+02 -.543E+02 0.154E+02 0.101E+02 0.312E+01 -.533E+00 0.209E+00 -.289E-04 -.977E-05 0.523E-04
-.624E+01 -.237E+02 -.488E+02 0.746E+01 0.249E+02 0.514E+02 -.123E+01 -.121E+01 -.267E+01 0.135E-04 0.212E-04 0.474E-04
0.367E+01 -.207E+02 0.274E+02 -.204E+01 0.230E+02 -.316E+02 -.169E+01 -.219E+01 0.423E+01 0.386E-04 0.936E-05 0.304E-04
0.104E+01 -.320E+02 0.431E+02 -.178E+01 0.338E+02 -.458E+02 0.680E+00 -.173E+01 0.268E+01 0.250E-04 0.168E-04 -.468E-04
-.397E+02 -.326E+02 -.192E+02 0.419E+02 0.341E+02 0.210E+02 -.219E+01 -.142E+01 -.176E+01 -.119E-04 -.857E-06 0.105E-04
0.210E+02 -.104E+02 -.103E+02 -.228E+02 0.832E+01 0.145E+02 0.174E+01 0.224E+01 -.422E+01 0.445E-04 0.815E-05 0.426E-04
-----------------------------------------------------------------------------------------------
-.154E+01 -.100E+02 -.136E+02 -.320E-13 -.110E-12 -.142E-13 0.154E+01 0.100E+02 0.136E+02 -.266E-04 0.103E-02 0.312E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71401 2.19299 4.89764 0.040256 0.024074 -0.031897
5.61500 4.59629 4.00893 -0.021000 0.020483 0.010067
3.28381 3.51670 6.78061 -0.002998 -0.071078 -0.034456
3.69374 5.83531 5.44746 0.091018 -0.005189 -0.109467
3.32649 2.20736 5.77733 0.021190 0.038709 0.006964
6.03001 3.07094 4.44746 0.035374 -0.077077 0.013899
2.99018 5.13467 6.75679 -0.036756 0.079588 0.055580
5.05094 6.04589 4.53374 0.018902 -0.062828 0.092444
3.29450 0.99315 6.62651 -0.004044 -0.034354 0.015313
2.17624 2.27051 4.83328 -0.017294 -0.021241 0.000676
6.63339 2.43654 3.25101 -0.003060 -0.082567 0.019288
6.97707 3.14014 5.59689 0.017428 -0.024041 -0.003968
1.52446 5.38440 6.65778 0.048719 -0.011177 -0.011855
3.56551 5.70430 8.00640 -0.006372 -0.017471 -0.026764
3.32877 8.48813 4.18605 -0.065775 0.128412 0.022005
4.73482 6.83146 3.32146 -0.062136 -0.007706 -0.017953
6.08716 6.71595 5.36900 0.009117 0.002747 0.015134
3.07476 8.16046 4.81223 -0.062568 0.120715 -0.015011
-----------------------------------------------------------------------------------
total drift: 0.006886 -0.003891 0.002131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2816713996 eV
energy without entropy= -91.2968039476 energy(sigma->0) = -91.28671558
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.237 2.975 0.005 4.217
3 1.238 2.968 0.005 4.211
4 1.235 2.975 0.005 4.214
5 0.673 0.956 0.303 1.933
6 0.672 0.958 0.307 1.938
7 0.673 0.956 0.306 1.935
8 0.673 0.956 0.304 1.934
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.016
User time (sec): 157.240
System time (sec): 0.776
Elapsed time (sec): 158.186
Maximum memory used (kb): 889572.
Average memory used (kb): N/A
Minor page faults: 180242
Major page faults: 0
Voluntary context switches: 2874