iterations/neb0_image07_iter194_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 05:32:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.236 0.495- 5 1.64 6 1.64
2 0.598 0.463 0.421- 8 1.64 6 1.64
3 0.306 0.349 0.679- 7 1.65 5 1.65
4 0.353 0.545 0.505- 7 1.65 8 1.65
5 0.333 0.220 0.580- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.303 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.654- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.591 0.436- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.345 0.099 0.665- 5 1.48
10 0.222 0.211 0.482- 5 1.49
11 0.663 0.235 0.327- 6 1.49
12 0.713 0.287 0.562- 6 1.49
13 0.147 0.549 0.654- 7 1.49
14 0.368 0.582 0.760- 7 1.49
15 0.345 0.908 0.498- 18 0.76
16 0.467 0.642 0.300- 8 1.48
17 0.559 0.692 0.525- 8 1.49
18 0.316 0.850 0.536- 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)
0.472386920 0.235504460 0.495282010
0.598124810 0.463311670 0.420974610
0.305981740 0.348613690 0.679244840
0.352834100 0.545330650 0.505158770
0.333138550 0.219712780 0.579635660
0.615450420 0.302568160 0.450929550
0.290987960 0.510591930 0.653865660
0.495726880 0.590814510 0.436096730
0.345011570 0.099373600 0.665308010
0.221623850 0.210738930 0.481528260
0.662930950 0.235363870 0.327170030
0.712634340 0.287212030 0.562440360
0.147471090 0.549259270 0.654068910
0.368263710 0.581887540 0.759774610
0.345142870 0.908467590 0.498136180
0.467129220 0.641769400 0.299988500
0.558780750 0.691986000 0.525053460
0.316466220 0.850011720 0.536401660
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)
0.47238692 0.23550446 0.49528201
0.59812481 0.46331167 0.42097461
0.30598174 0.34861369 0.67924484
0.35283410 0.54533065 0.50515877
0.33313855 0.21971278 0.57963566
0.61545042 0.30256816 0.45092955
0.29098796 0.51059193 0.65386566
0.49572688 0.59081451 0.43609673
0.34501157 0.09937360 0.66530801
0.22162385 0.21073893 0.48152826
0.66293095 0.23536387 0.32717003
0.71263434 0.28721203 0.56244036
0.14747109 0.54925927 0.65406891
0.36826371 0.58188754 0.75977461
0.34514287 0.90846759 0.49813618
0.46712922 0.64176940 0.29998850
0.55878075 0.69198600 0.52505346
0.31646622 0.85001172 0.53640166
position of ions in cartesian coordinates (Angst):
4.72386920 2.35504460 4.95282010
5.98124810 4.63311670 4.20974610
3.05981740 3.48613690 6.79244840
3.52834100 5.45330650 5.05158770
3.33138550 2.19712780 5.79635660
6.15450420 3.02568160 4.50929550
2.90987960 5.10591930 6.53865660
4.95726880 5.90814510 4.36096730
3.45011570 0.99373600 6.65308010
2.21623850 2.10738930 4.81528260
6.62930950 2.35363870 3.27170030
7.12634340 2.87212030 5.62440360
1.47471090 5.49259270 6.54068910
3.68263710 5.81887540 7.59774610
3.45142870 9.08467590 4.98136180
4.67129220 6.41769400 2.99988500
5.58780750 6.91986000 5.25053460
3.16466220 8.50011720 5.36401660
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3714654E+03 (-0.1432374E+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 = 1107.32877996
-Hartree energ DENC = -2898.51450796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17750513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00090193
eigenvalues EBANDS = -270.25025815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.46543504 eV
energy without entropy = 371.46633697 energy(sigma->0) = 371.46573568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3680366E+03 (-0.3555396E+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 = 1107.32877996
-Hartree energ DENC = -2898.51450796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17750513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00931492
eigenvalues EBANDS = -638.29711588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42879416 eV
energy without entropy = 3.41947924 energy(sigma->0) = 3.42568918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9979965E+02 (-0.9947772E+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 = 1107.32877996
-Hartree energ DENC = -2898.51450796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17750513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01522721
eigenvalues EBANDS = -738.10267813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37085580 eV
energy without entropy = -96.38608301 energy(sigma->0) = -96.37593154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4716922E+01 (-0.4704835E+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 = 1107.32877996
-Hartree energ DENC = -2898.51450796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17750513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01989138
eigenvalues EBANDS = -742.82426476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08777827 eV
energy without entropy = -101.10766964 energy(sigma->0) = -101.09440873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9677127E-01 (-0.9671302E-01)
number of electron 49.9999935 magnetization
augmentation part 2.6919028 magnetization
Broyden mixing:
rms(total) = 0.22660E+01 rms(broyden)= 0.22651E+01
rms(prec ) = 0.27672E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -2898.51450796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17750513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01957540
eigenvalues EBANDS = -742.92072005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18454953 eV
energy without entropy = -101.20412493 energy(sigma->0) = -101.19107467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8608674E+01 (-0.3057695E+01)
number of electron 49.9999946 magnetization
augmentation part 2.1259648 magnetization
Broyden mixing:
rms(total) = 0.11871E+01 rms(broyden)= 0.11867E+01
rms(prec ) = 0.13189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -2999.96716332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97983490
PAW double counting = 3154.99966833 -3093.37910083
entropy T*S EENTRO = 0.02145699
eigenvalues EBANDS = -638.19450282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57587560 eV
energy without entropy = -92.59733260 energy(sigma->0) = -92.58302793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8503342E+00 (-0.1736535E+00)
number of electron 49.9999948 magnetization
augmentation part 2.0390100 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47944E+00
rms(prec ) = 0.58288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1165 1.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3026.60713262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15444566
PAW double counting = 4872.26479767 -4810.77038417
entropy T*S EENTRO = 0.01924503
eigenvalues EBANDS = -612.75044416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72554144 eV
energy without entropy = -91.74478647 energy(sigma->0) = -91.73195645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3712093E+00 (-0.5323304E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0587678 magnetization
Broyden mixing:
rms(total) = 0.16285E+00 rms(broyden)= 0.16283E+00
rms(prec ) = 0.22180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.1948 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3042.10320460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43610339
PAW double counting = 5639.91148037 -5578.42619784
entropy T*S EENTRO = 0.01663033
eigenvalues EBANDS = -598.15307491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35433211 eV
energy without entropy = -91.37096244 energy(sigma->0) = -91.35987555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8147605E-01 (-0.1303691E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0608756 magnetization
Broyden mixing:
rms(total) = 0.41909E-01 rms(broyden)= 0.41888E-01
rms(prec ) = 0.84817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
2.4265 1.0991 1.0991 1.6347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3057.84790567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43255089
PAW double counting = 5940.22236413 -5878.79158751
entropy T*S EENTRO = 0.01600397
eigenvalues EBANDS = -583.26821301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27285606 eV
energy without entropy = -91.28886002 energy(sigma->0) = -91.27819071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8663608E-02 (-0.4116044E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0507201 magnetization
Broyden mixing:
rms(total) = 0.29301E-01 rms(broyden)= 0.29290E-01
rms(prec ) = 0.52808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
2.5012 2.5012 0.9581 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3067.43296911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80792672
PAW double counting = 5956.17671365 -5894.75958628
entropy T*S EENTRO = 0.01648670
eigenvalues EBANDS = -574.03669529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26419245 eV
energy without entropy = -91.28067915 energy(sigma->0) = -91.26968802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4359540E-02 (-0.1210144E-02)
number of electron 49.9999947 magnetization
augmentation part 2.0575561 magnetization
Broyden mixing:
rms(total) = 0.14553E-01 rms(broyden)= 0.14545E-01
rms(prec ) = 0.29812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6188
2.7390 2.0314 1.6428 0.9622 1.1688 1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3069.11295763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73049938
PAW double counting = 5874.61526093 -5813.15229196
entropy T*S EENTRO = 0.01676581
eigenvalues EBANDS = -572.32975966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26855199 eV
energy without entropy = -91.28531780 energy(sigma->0) = -91.27414059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2700941E-02 (-0.2376372E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0567285 magnetization
Broyden mixing:
rms(total) = 0.91003E-02 rms(broyden)= 0.90996E-02
rms(prec ) = 0.18812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7965
3.6528 2.5508 2.0695 1.1554 1.1554 0.9543 1.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3071.87110604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83145875
PAW double counting = 5897.94631753 -5836.48452481
entropy T*S EENTRO = 0.01661601
eigenvalues EBANDS = -569.67394552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27125293 eV
energy without entropy = -91.28786894 energy(sigma->0) = -91.27679160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.4064927E-02 (-0.1753637E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0556312 magnetization
Broyden mixing:
rms(total) = 0.53761E-02 rms(broyden)= 0.53736E-02
rms(prec ) = 0.97147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7201
3.7133 2.3231 2.2967 0.9389 1.1266 1.1266 1.1178 1.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3073.72461037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84502341
PAW double counting = 5892.55099803 -5831.08436420
entropy T*S EENTRO = 0.01657106
eigenvalues EBANDS = -567.84286696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27531786 eV
energy without entropy = -91.29188892 energy(sigma->0) = -91.28084155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2293069E-02 (-0.4964006E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0562816 magnetization
Broyden mixing:
rms(total) = 0.33574E-02 rms(broyden)= 0.33557E-02
rms(prec ) = 0.64741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8412
4.9887 2.4563 2.4563 0.9162 1.0222 1.2178 1.2178 1.1478 1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3074.01349946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84416310
PAW double counting = 5894.26370690 -5832.79746193
entropy T*S EENTRO = 0.01681226
eigenvalues EBANDS = -567.55526295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27761093 eV
energy without entropy = -91.29442318 energy(sigma->0) = -91.28321501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2218023E-02 (-0.3657587E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0552999 magnetization
Broyden mixing:
rms(total) = 0.29382E-02 rms(broyden)= 0.29366E-02
rms(prec ) = 0.45716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8826
5.8359 2.7494 2.1760 1.9518 1.1224 1.1224 0.9317 0.9317 1.0025 1.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3074.45838685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85291068
PAW double counting = 5900.10510313 -5838.64274295
entropy T*S EENTRO = 0.01684573
eigenvalues EBANDS = -567.11748985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27982895 eV
energy without entropy = -91.29667468 energy(sigma->0) = -91.28544419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1108000E-02 (-0.1140906E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0553454 magnetization
Broyden mixing:
rms(total) = 0.14242E-02 rms(broyden)= 0.14237E-02
rms(prec ) = 0.24642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0195
6.8843 3.1789 2.5376 2.0007 1.2036 0.9515 0.9821 1.1680 1.1680 1.0698
1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3074.43560478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84475179
PAW double counting = 5897.25696716 -5835.79383506
entropy T*S EENTRO = 0.01677715
eigenvalues EBANDS = -567.13392436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28093695 eV
energy without entropy = -91.29771410 energy(sigma->0) = -91.28652933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.8468798E-03 (-0.1416692E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0557741 magnetization
Broyden mixing:
rms(total) = 0.14886E-02 rms(broyden)= 0.14875E-02
rms(prec ) = 0.19787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0127
7.0717 3.4719 2.5608 2.1011 1.6937 1.0596 1.0596 1.1506 1.1506 0.9580
0.9580 0.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3074.37998980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84069360
PAW double counting = 5896.57965199 -5835.11511594
entropy T*S EENTRO = 0.01671965
eigenvalues EBANDS = -567.18767449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28178383 eV
energy without entropy = -91.29850348 energy(sigma->0) = -91.28735705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2171542E-03 (-0.3434881E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0555987 magnetization
Broyden mixing:
rms(total) = 0.61450E-03 rms(broyden)= 0.61404E-03
rms(prec ) = 0.80769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9476
7.1247 3.5635 2.4380 2.4380 1.6256 1.1059 1.1059 1.1268 1.1268 1.0301
1.0301 0.9214 0.6815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3074.37485603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84047615
PAW double counting = 5895.88801982 -5834.42357484
entropy T*S EENTRO = 0.01678638
eigenvalues EBANDS = -567.19278361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28200098 eV
energy without entropy = -91.29878736 energy(sigma->0) = -91.28759644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6480122E-04 (-0.1814939E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0556170 magnetization
Broyden mixing:
rms(total) = 0.64479E-03 rms(broyden)= 0.64441E-03
rms(prec ) = 0.84186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9693
7.4826 4.0310 2.5274 2.3782 1.7163 1.0404 1.0404 0.9298 0.9820 0.9820
1.0911 1.0911 1.1390 1.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3074.35663613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83939268
PAW double counting = 5895.35916945 -5833.89451074
entropy T*S EENTRO = 0.01680045
eigenvalues EBANDS = -567.21021265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28206579 eV
energy without entropy = -91.29886624 energy(sigma->0) = -91.28766594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.4675106E-04 (-0.4895693E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0555659 magnetization
Broyden mixing:
rms(total) = 0.35603E-03 rms(broyden)= 0.35592E-03
rms(prec ) = 0.48161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
7.6680 4.5205 2.6404 2.5533 1.9348 1.1248 1.1248 1.1615 1.1615 1.0822
1.0822 0.9271 0.8980 0.9441 0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3074.36020867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83995364
PAW double counting = 5895.90317968 -5834.43867572
entropy T*S EENTRO = 0.01677732
eigenvalues EBANDS = -567.20706995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28211254 eV
energy without entropy = -91.29888985 energy(sigma->0) = -91.28770498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2744050E-04 (-0.7375444E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0555764 magnetization
Broyden mixing:
rms(total) = 0.24676E-03 rms(broyden)= 0.24635E-03
rms(prec ) = 0.32243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9607
7.7859 4.7235 2.8249 2.4909 1.9250 1.0543 1.0543 1.1169 1.1169 1.1615
1.1615 1.2728 0.9890 0.9890 0.9267 0.7785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3074.35925946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84006884
PAW double counting = 5895.87963003 -5834.41501944
entropy T*S EENTRO = 0.01675596
eigenvalues EBANDS = -567.20824706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28213998 eV
energy without entropy = -91.29889594 energy(sigma->0) = -91.28772530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8674897E-05 (-0.1628131E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0555764 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.32877996
-Hartree energ DENC = -3074.36202152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84029965
PAW double counting = 5895.95982560 -5834.49535142
entropy T*S EENTRO = 0.01677192
eigenvalues EBANDS = -567.20560403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28214865 eV
energy without entropy = -91.29892058 energy(sigma->0) = -91.28773929
--------------------------------------------------------------------------------------------------------
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 -79.7359 2 -79.7113 3 -79.6532 4 -79.7578 5 -93.1066
6 -93.1696 7 -93.1664 8 -93.1557 9 -39.6645 10 -39.6322
11 -39.7168 12 -39.6469 13 -39.7507 14 -39.7432 15 -40.5458
16 -39.7518 17 -39.6827 18 -40.5425
E-fermi : -5.7270 XC(G=0): -2.5746 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3585 2.00000
2 -23.8197 2.00000
3 -23.7801 2.00000
4 -23.2540 2.00000
5 -14.2290 2.00000
6 -13.1119 2.00000
7 -12.9426 2.00000
8 -11.0240 2.00000
9 -10.3805 2.00000
10 -9.6292 2.00000
11 -9.3767 2.00000
12 -9.3023 2.00000
13 -9.1929 2.00000
14 -9.0562 2.00000
15 -8.7416 2.00000
16 -8.6417 2.00000
17 -8.1281 2.00000
18 -7.6826 2.00000
19 -7.5109 2.00000
20 -7.2251 2.00000
21 -7.0156 2.00000
22 -6.8997 2.00000
23 -6.2796 2.00066
24 -6.1234 2.01694
25 -5.8834 1.97078
26 0.1966 0.00000
27 0.3527 0.00000
28 0.5583 0.00000
29 0.5885 0.00000
30 0.7008 0.00000
31 1.1672 0.00000
32 1.3880 0.00000
33 1.5190 0.00000
34 1.5571 0.00000
35 1.7693 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3590 2.00000
2 -23.8202 2.00000
3 -23.7805 2.00000
4 -23.2545 2.00000
5 -14.2292 2.00000
6 -13.1123 2.00000
7 -12.9429 2.00000
8 -11.0245 2.00000
9 -10.3792 2.00000
10 -9.6305 2.00000
11 -9.3765 2.00000
12 -9.3039 2.00000
13 -9.1945 2.00000
14 -9.0563 2.00000
15 -8.7408 2.00000
16 -8.6427 2.00000
17 -8.1284 2.00000
18 -7.6838 2.00000
19 -7.5122 2.00000
20 -7.2251 2.00000
21 -7.0166 2.00000
22 -6.9004 2.00000
23 -6.2796 2.00066
24 -6.1228 2.01709
25 -5.8888 1.98479
26 0.3058 0.00000
27 0.3416 0.00000
28 0.4990 0.00000
29 0.7081 0.00000
30 0.7873 0.00000
31 0.9651 0.00000
32 1.2896 0.00000
33 1.4968 0.00000
34 1.5576 0.00000
35 1.7287 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3589 2.00000
2 -23.8202 2.00000
3 -23.7806 2.00000
4 -23.2545 2.00000
5 -14.2285 2.00000
6 -13.1139 2.00000
7 -12.9441 2.00000
8 -11.0241 2.00000
9 -10.3133 2.00000
10 -9.6840 2.00000
11 -9.5016 2.00000
12 -9.3450 2.00000
13 -9.2315 2.00000
14 -8.8352 2.00000
15 -8.7375 2.00000
16 -8.6360 2.00000
17 -8.1591 2.00000
18 -7.6829 2.00000
19 -7.5102 2.00000
20 -7.2205 2.00000
21 -7.0272 2.00000
22 -6.9079 2.00000
23 -6.2761 2.00072
24 -6.1232 2.01698
25 -5.8862 1.97799
26 0.2690 0.00000
27 0.2944 0.00000
28 0.5051 0.00000
29 0.5672 0.00000
30 0.9508 0.00000
31 0.9948 0.00000
32 1.3467 0.00000
33 1.5892 0.00000
34 1.7242 0.00000
35 1.8185 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3589 2.00000
2 -23.8202 2.00000
3 -23.7805 2.00000
4 -23.2546 2.00000
5 -14.2291 2.00000
6 -13.1122 2.00000
7 -12.9428 2.00000
8 -11.0246 2.00000
9 -10.3805 2.00000
10 -9.6297 2.00000
11 -9.3772 2.00000
12 -9.3029 2.00000
13 -9.1935 2.00000
14 -9.0569 2.00000
15 -8.7424 2.00000
16 -8.6415 2.00000
17 -8.1289 2.00000
18 -7.6834 2.00000
19 -7.5117 2.00000
20 -7.2260 2.00000
21 -7.0148 2.00000
22 -6.9006 2.00000
23 -6.2819 2.00062
24 -6.1234 2.01694
25 -5.8851 1.97509
26 0.2396 0.00000
27 0.4601 0.00000
28 0.5244 0.00000
29 0.6946 0.00000
30 0.7065 0.00000
31 0.8006 0.00000
32 1.3509 0.00000
33 1.4535 0.00000
34 1.7136 0.00000
35 1.7658 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3588 2.00000
2 -23.8203 2.00000
3 -23.7805 2.00000
4 -23.2545 2.00000
5 -14.2284 2.00000
6 -13.1141 2.00000
7 -12.9440 2.00000
8 -11.0240 2.00000
9 -10.3116 2.00000
10 -9.6842 2.00000
11 -9.5020 2.00000
12 -9.3458 2.00000
13 -9.2330 2.00000
14 -8.8343 2.00000
15 -8.7364 2.00000
16 -8.6365 2.00000
17 -8.1587 2.00000
18 -7.6831 2.00000
19 -7.5106 2.00000
20 -7.2198 2.00000
21 -7.0276 2.00000
22 -6.9076 2.00000
23 -6.2753 2.00074
24 -6.1223 2.01724
25 -5.8909 1.98978
26 0.2926 0.00000
27 0.3616 0.00000
28 0.4890 0.00000
29 0.6685 0.00000
30 0.9448 0.00000
31 1.0434 0.00000
32 1.3982 0.00000
33 1.4226 0.00000
34 1.5301 0.00000
35 1.6586 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3589 2.00000
2 -23.8201 2.00000
3 -23.7806 2.00000
4 -23.2545 2.00000
5 -14.2284 2.00000
6 -13.1139 2.00000
7 -12.9441 2.00000
8 -11.0239 2.00000
9 -10.3130 2.00000
10 -9.6840 2.00000
11 -9.5017 2.00000
12 -9.3450 2.00000
13 -9.2317 2.00000
14 -8.8352 2.00000
15 -8.7376 2.00000
16 -8.6354 2.00000
17 -8.1594 2.00000
18 -7.6829 2.00000
19 -7.5103 2.00000
20 -7.2205 2.00000
21 -7.0260 2.00000
22 -6.9077 2.00000
23 -6.2776 2.00069
24 -6.1225 2.01717
25 -5.8870 1.98008
26 0.2148 0.00000
27 0.3534 0.00000
28 0.5757 0.00000
29 0.6400 0.00000
30 0.9236 0.00000
31 1.1235 0.00000
32 1.2756 0.00000
33 1.4358 0.00000
34 1.4969 0.00000
35 1.7443 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3589 2.00000
2 -23.8202 2.00000
3 -23.7804 2.00000
4 -23.2546 2.00000
5 -14.2292 2.00000
6 -13.1122 2.00000
7 -12.9429 2.00000
8 -11.0245 2.00000
9 -10.3789 2.00000
10 -9.6306 2.00000
11 -9.3766 2.00000
12 -9.3040 2.00000
13 -9.1945 2.00000
14 -9.0566 2.00000
15 -8.7407 2.00000
16 -8.6420 2.00000
17 -8.1288 2.00000
18 -7.6835 2.00000
19 -7.5122 2.00000
20 -7.2251 2.00000
21 -7.0154 2.00000
22 -6.9003 2.00000
23 -6.2810 2.00064
24 -6.1219 2.01734
25 -5.8901 1.98798
26 0.2710 0.00000
27 0.4300 0.00000
28 0.4954 0.00000
29 0.7269 0.00000
30 0.9326 0.00000
31 0.9692 0.00000
32 1.1928 0.00000
33 1.3546 0.00000
34 1.6537 0.00000
35 1.6859 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3584 2.00000
2 -23.8198 2.00000
3 -23.7802 2.00000
4 -23.2541 2.00000
5 -14.2283 2.00000
6 -13.1138 2.00000
7 -12.9438 2.00000
8 -11.0236 2.00000
9 -10.3111 2.00000
10 -9.6839 2.00000
11 -9.5018 2.00000
12 -9.3453 2.00000
13 -9.2331 2.00000
14 -8.8338 2.00000
15 -8.7361 2.00000
16 -8.6356 2.00000
17 -8.1588 2.00000
18 -7.6825 2.00000
19 -7.5102 2.00000
20 -7.2189 2.00000
21 -7.0259 2.00000
22 -6.9068 2.00000
23 -6.2762 2.00072
24 -6.1208 2.01764
25 -5.8913 1.99072
26 0.2319 0.00000
27 0.3963 0.00000
28 0.5372 0.00000
29 0.6850 0.00000
30 1.0816 0.00000
31 1.1873 0.00000
32 1.3826 0.00000
33 1.4341 0.00000
34 1.5134 0.00000
35 1.6644 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
13.690 -16.775 -0.025 -0.020 -0.001 0.031 0.025 0.002
-16.775 20.585 0.032 0.025 0.002 -0.040 -0.032 -0.002
-0.025 0.032 -10.247 0.013 -0.040 12.658 -0.017 0.053
-0.020 0.025 0.013 -10.257 0.063 -0.017 12.671 -0.084
-0.001 0.002 -0.040 0.063 -10.364 0.053 -0.084 12.814
0.031 -0.040 12.658 -0.017 0.053 -15.555 0.023 -0.072
0.025 -0.032 -0.017 12.671 -0.084 0.023 -15.573 0.113
0.002 -0.002 0.053 -0.084 12.814 -0.072 0.113 -15.764
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.087 0.069 0.002 0.035 0.028 0.001
0.583 0.140 0.081 0.064 0.005 0.016 0.013 0.001
0.087 0.081 2.255 -0.033 0.080 0.269 -0.019 0.054
0.069 0.064 -0.033 2.293 -0.123 -0.019 0.286 -0.085
0.002 0.005 0.080 -0.123 2.498 0.054 -0.085 0.429
0.035 0.016 0.269 -0.019 0.054 0.036 -0.006 0.016
0.028 0.013 -0.019 0.286 -0.085 -0.006 0.042 -0.024
0.001 0.001 0.054 -0.085 0.429 0.016 -0.024 0.082
------------------------ 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 335.48712 1126.69738 -354.85784 -64.82239 -132.19877 -706.48884
Hartree 988.82650 1605.44125 480.09340 -49.08152 -87.23908 -457.93715
E(xc) -204.47572 -204.08148 -204.86335 0.05967 -0.17136 -0.63136
Local -1899.13953 -3293.63488 -715.23412 115.64586 212.92518 1140.43452
n-local 14.94843 14.87284 15.74827 -1.12682 0.83363 0.82305
augment 7.40213 7.01403 7.87400 0.08417 0.07960 0.76322
Kinetic 746.51708 734.17381 760.71623 -0.78734 5.59336 23.01304
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9009342 -1.9840053 -2.9903671 -0.0283698 -0.1774356 -0.0235157
in kB -4.6478110 -3.1787284 -4.7910984 -0.0454534 -0.2842833 -0.0376763
external PRESSURE = -4.2058793 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.174E+03 0.604E+02 0.353E+02 -.184E+03 -.685E+02 0.723E+00 0.102E+02 0.798E+01 -.201E-03 -.733E-03 -.167E-03
-.188E+03 -.682E+02 0.107E+03 0.204E+03 0.745E+02 -.116E+03 -.165E+02 -.638E+01 0.877E+01 0.197E-03 0.243E-04 -.248E-03
0.986E+02 0.605E+02 -.211E+03 -.101E+03 -.674E+02 0.235E+03 0.198E+01 0.684E+01 -.235E+02 0.163E-04 -.791E-04 0.138E-03
0.127E+03 -.121E+03 0.813E+02 -.142E+03 0.119E+03 -.968E+02 0.155E+02 0.190E+01 0.154E+02 -.369E-03 0.182E-03 0.106E-04
0.103E+03 0.150E+03 -.152E+02 -.106E+03 -.153E+03 0.151E+02 0.225E+01 0.271E+01 0.230E+00 0.355E-03 -.245E-03 -.223E-03
-.164E+03 0.925E+02 0.392E+02 0.167E+03 -.941E+02 -.390E+02 -.321E+01 0.157E+01 -.110E+00 -.369E-03 -.208E-03 0.168E-04
0.100E+03 -.112E+03 -.129E+03 -.101E+03 0.114E+03 0.130E+03 0.860E+00 -.186E+01 -.163E+01 0.152E-05 0.313E-03 -.217E-04
-.497E+02 -.162E+03 0.748E+02 0.504E+02 0.166E+03 -.753E+02 -.759E+00 -.322E+01 0.591E+00 -.181E-03 0.946E-04 0.288E-04
0.548E+01 0.419E+02 -.303E+02 -.527E+01 -.445E+02 0.322E+02 -.271E+00 0.263E+01 -.187E+01 0.454E-05 -.133E-03 0.254E-04
0.439E+02 0.193E+02 0.287E+02 -.463E+02 -.195E+02 -.308E+02 0.237E+01 0.179E+00 0.209E+01 -.339E-04 -.390E-04 -.328E-04
-.274E+02 0.266E+02 0.405E+02 0.284E+02 -.281E+02 -.432E+02 -.103E+01 0.145E+01 0.267E+01 0.287E-04 -.963E-04 -.113E-03
-.434E+02 0.135E+02 -.291E+02 0.455E+02 -.138E+02 0.315E+02 -.208E+01 0.321E+00 -.238E+01 0.656E-04 -.240E-04 0.913E-04
0.491E+02 -.200E+02 -.120E+02 -.522E+02 0.208E+02 0.120E+02 0.309E+01 -.829E+00 -.952E-03 -.504E-04 0.427E-04 0.640E-04
-.114E+02 -.292E+02 -.456E+02 0.130E+02 0.307E+02 0.479E+02 -.163E+01 -.150E+01 -.225E+01 0.111E-04 0.104E-03 0.804E-04
-.986E+00 -.137E+02 0.140E+02 0.282E+01 0.174E+02 -.165E+02 -.189E+01 -.386E+01 0.252E+01 0.671E-04 0.266E-04 0.218E-04
0.368E+01 -.276E+02 0.480E+02 -.434E+01 0.288E+02 -.510E+02 0.619E+00 -.110E+01 0.298E+01 -.929E-05 0.938E-04 -.109E-03
-.278E+02 -.411E+02 -.186E+02 0.292E+02 0.433E+02 0.204E+02 -.134E+01 -.216E+01 -.191E+01 -.384E-04 0.130E-03 0.483E-04
0.167E+02 0.561E+01 -.106E+02 -.186E+02 -.934E+01 0.130E+02 0.190E+01 0.384E+01 -.254E+01 0.503E-04 0.367E-06 0.581E-04
-----------------------------------------------------------------------------------------------
-.638E+00 -.107E+02 -.704E+01 0.284E-13 -.178E-13 -.124E-13 0.647E+00 0.107E+02 0.704E+01 -.455E-03 -.546E-03 -.331E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72387 2.35504 4.95282 0.194068 -0.019199 -0.130190
5.98125 4.63312 4.20975 -0.049550 -0.079831 0.009449
3.05982 3.48614 6.79245 0.038229 -0.036422 0.000855
3.52834 5.45331 5.05159 0.042412 0.167148 -0.084008
3.33139 2.19713 5.79636 -0.072678 0.007100 0.112303
6.15450 3.02568 4.50930 -0.058046 0.001722 0.083607
2.90988 5.10592 6.53866 -0.004667 -0.005871 0.045911
4.95727 5.90815 4.36097 -0.006587 0.007370 0.057734
3.45012 0.99374 6.65308 -0.054798 0.007004 0.050260
2.21624 2.10739 4.81528 -0.010741 -0.073300 -0.014575
6.62931 2.35364 3.27170 -0.038357 0.012641 -0.002095
7.12634 2.87212 5.62440 0.039733 -0.026828 0.017845
1.47471 5.49259 6.54069 0.006319 -0.011121 -0.000234
3.68264 5.81888 7.59775 -0.037071 -0.021025 -0.028654
3.45143 9.08468 4.98136 -0.058977 -0.149460 0.059406
4.67129 6.41769 2.99988 -0.048496 0.070610 -0.025816
5.58781 6.91986 5.25053 0.080095 0.034038 -0.050440
3.16466 8.50012 5.36402 0.039112 0.115424 -0.101358
-----------------------------------------------------------------------------------
total drift: 0.008133 0.012997 -0.003773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2821486517 eV
energy without entropy= -91.2989205752 energy(sigma->0) = -91.28773929
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.221
2 1.236 2.974 0.005 4.215
3 1.240 2.963 0.006 4.209
4 1.239 2.966 0.005 4.210
5 0.673 0.958 0.307 1.938
6 0.671 0.954 0.307 1.933
7 0.675 0.960 0.302 1.937
8 0.675 0.957 0.304 1.936
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
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 0.152
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 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.72 1.24 26.14
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.900
User time (sec): 159.112
System time (sec): 0.788
Elapsed time (sec): 160.045
Maximum memory used (kb): 888896.
Average memory used (kb): N/A
Minor page faults: 171850
Major page faults: 0
Voluntary context switches: 2516