./iterations/neb0_image08_iter257_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:30:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.222 0.494- 5 1.64 6 1.64
2 0.590 0.455 0.424- 8 1.64 6 1.64
3 0.315 0.351 0.672- 7 1.64 5 1.64
4 0.369 0.572 0.528- 8 1.64 7 1.64
5 0.332 0.217 0.577- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.614 0.295 0.453- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.299 0.514 0.665- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.510 0.596 0.446- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.099 0.667- 5 1.48
10 0.221 0.211 0.478- 5 1.49
11 0.663 0.232 0.328- 6 1.49
12 0.711 0.280 0.565- 6 1.49
13 0.156 0.552 0.658- 7 1.49
14 0.367 0.570 0.785- 7 1.49
15 0.313 0.915 0.475- 18 0.76
16 0.473 0.652 0.313- 8 1.49
17 0.597 0.688 0.525- 8 1.49
18 0.275 0.850 0.478- 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)
0.472709170 0.221643080 0.493722790
0.589740930 0.454753760 0.424459300
0.315318010 0.351009140 0.671505920
0.368852400 0.571994480 0.527530140
0.331696410 0.217236360 0.577365840
0.613643270 0.294835970 0.452720780
0.299363740 0.514418040 0.665035270
0.509521230 0.596266550 0.446082510
0.333672440 0.099094410 0.667025090
0.220760540 0.210788600 0.478451560
0.663348690 0.231915490 0.327729920
0.710944230 0.280425730 0.564730890
0.155707060 0.552421970 0.658279700
0.367345030 0.570337650 0.785361890
0.312979480 0.915307990 0.474827300
0.472875180 0.652313000 0.313362080
0.596901730 0.687895340 0.524993740
0.274706660 0.849860310 0.477873010
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)
0.47270917 0.22164308 0.49372279
0.58974093 0.45475376 0.42445930
0.31531801 0.35100914 0.67150592
0.36885240 0.57199448 0.52753014
0.33169641 0.21723636 0.57736584
0.61364327 0.29483597 0.45272078
0.29936374 0.51441804 0.66503527
0.50952123 0.59626655 0.44608251
0.33367244 0.09909441 0.66702509
0.22076054 0.21078860 0.47845156
0.66334869 0.23191549 0.32772992
0.71094423 0.28042573 0.56473089
0.15570706 0.55242197 0.65827970
0.36734503 0.57033765 0.78536189
0.31297948 0.91530799 0.47482730
0.47287518 0.65231300 0.31336208
0.59690173 0.68789534 0.52499374
0.27470666 0.84986031 0.47787301
position of ions in cartesian coordinates (Angst):
4.72709170 2.21643080 4.93722790
5.89740930 4.54753760 4.24459300
3.15318010 3.51009140 6.71505920
3.68852400 5.71994480 5.27530140
3.31696410 2.17236360 5.77365840
6.13643270 2.94835970 4.52720780
2.99363740 5.14418040 6.65035270
5.09521230 5.96266550 4.46082510
3.33672440 0.99094410 6.67025090
2.20760540 2.10788600 4.78451560
6.63348690 2.31915490 3.27729920
7.10944230 2.80425730 5.64730890
1.55707060 5.52421970 6.58279700
3.67345030 5.70337650 7.85361890
3.12979480 9.15307990 4.74827300
4.72875180 6.52313000 3.13362080
5.96901730 6.87895340 5.24993740
2.74706660 8.49860310 4.77873010
--------------------------------------------------------------------------------------------------------
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 1348
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742770E+03 (-0.1428226E+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 = 1079.42894839
-Hartree energ DENC = -2870.49040684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08096763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00520954
eigenvalues EBANDS = -267.47257272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.27696399 eV
energy without entropy = 374.27175444 energy(sigma->0) = 374.27522747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3703148E+03 (-0.3579393E+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 = 1079.42894839
-Hartree energ DENC = -2870.49040684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08096763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00179504
eigenvalues EBANDS = -637.78393273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.96218947 eV
energy without entropy = 3.96039443 energy(sigma->0) = 3.96159113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1005088E+03 (-0.1001819E+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 = 1079.42894839
-Hartree energ DENC = -2870.49040684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08096763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01393918
eigenvalues EBANDS = -738.30487169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54660534 eV
energy without entropy = -96.56054452 energy(sigma->0) = -96.55125173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4707766E+01 (-0.4695803E+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 = 1079.42894839
-Hartree energ DENC = -2870.49040684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08096763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01735254
eigenvalues EBANDS = -743.01605122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25437151 eV
energy without entropy = -101.27172405 energy(sigma->0) = -101.26015569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9264015E-01 (-0.9258967E-01)
number of electron 49.9999971 magnetization
augmentation part 2.7053157 magnetization
Broyden mixing:
rms(total) = 0.22740E+01 rms(broyden)= 0.22731E+01
rms(prec ) = 0.27770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -2870.49040684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08096763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01704202
eigenvalues EBANDS = -743.10838085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34701166 eV
energy without entropy = -101.36405368 energy(sigma->0) = -101.35269233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8694513E+01 (-0.3101809E+01)
number of electron 49.9999974 magnetization
augmentation part 2.1374411 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11892E+01
rms(prec ) = 0.13214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
1.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -2972.73673597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92404567
PAW double counting = 3162.40351986 -3100.80423452
entropy T*S EENTRO = 0.01942898
eigenvalues EBANDS = -637.52262273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65249911 eV
energy without entropy = -92.67192810 energy(sigma->0) = -92.65897544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8600051E+00 (-0.1728267E+00)
number of electron 49.9999974 magnetization
augmentation part 2.0505410 magnetization
Broyden mixing:
rms(total) = 0.47964E+00 rms(broyden)= 0.47957E+00
rms(prec ) = 0.58279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1170 1.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -2999.35595581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11288673
PAW double counting = 4887.00444409 -4825.53658990
entropy T*S EENTRO = 0.01669317
eigenvalues EBANDS = -612.09807188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79249402 eV
energy without entropy = -91.80918719 energy(sigma->0) = -91.79805841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3732283E+00 (-0.5362359E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0692258 magnetization
Broyden mixing:
rms(total) = 0.16250E+00 rms(broyden)= 0.16249E+00
rms(prec ) = 0.22118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1943 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3014.88520951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40961593
PAW double counting = 5659.50391655 -5598.04855507
entropy T*S EENTRO = 0.01461938
eigenvalues EBANDS = -597.47775258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41926572 eV
energy without entropy = -91.43388510 energy(sigma->0) = -91.42413885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8106873E-01 (-0.1313256E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0715885 magnetization
Broyden mixing:
rms(total) = 0.41884E-01 rms(broyden)= 0.41863E-01
rms(prec ) = 0.84413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
2.4448 1.0979 1.0979 1.6807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3030.57570573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41187850
PAW double counting = 5962.22586821 -5900.82375307
entropy T*S EENTRO = 0.01444950
eigenvalues EBANDS = -582.65503397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33819699 eV
energy without entropy = -91.35264648 energy(sigma->0) = -91.34301349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8318938E-02 (-0.4453570E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0609755 magnetization
Broyden mixing:
rms(total) = 0.30115E-01 rms(broyden)= 0.30104E-01
rms(prec ) = 0.52615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
2.5020 2.5020 0.9513 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3040.48759250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80312656
PAW double counting = 5975.00201738 -5913.61502121
entropy T*S EENTRO = 0.01489066
eigenvalues EBANDS = -573.11139852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32987805 eV
energy without entropy = -91.34476871 energy(sigma->0) = -91.33484160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4810259E-02 (-0.1378861E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0686129 magnetization
Broyden mixing:
rms(total) = 0.15050E-01 rms(broyden)= 0.15041E-01
rms(prec ) = 0.29684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6757
2.8394 1.9925 1.9925 0.9371 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3041.64690646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70227342
PAW double counting = 5889.92349920 -5828.48800383
entropy T*S EENTRO = 0.01489527
eigenvalues EBANDS = -571.90454549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33468831 eV
energy without entropy = -91.34958358 energy(sigma->0) = -91.33965340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2947044E-02 (-0.2730742E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0689486 magnetization
Broyden mixing:
rms(total) = 0.11550E-01 rms(broyden)= 0.11549E-01
rms(prec ) = 0.19402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8303
3.8156 2.5296 2.1567 1.1662 1.1662 0.9371 1.0403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3044.57576030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80239815
PAW double counting = 5911.55253271 -5850.11490892
entropy T*S EENTRO = 0.01487765
eigenvalues EBANDS = -569.08087422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33763535 eV
energy without entropy = -91.35251301 energy(sigma->0) = -91.34259457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3779655E-02 (-0.2818490E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0648704 magnetization
Broyden mixing:
rms(total) = 0.57293E-02 rms(broyden)= 0.57230E-02
rms(prec ) = 0.94802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
4.2879 2.4389 2.3023 1.3909 0.9657 1.0515 1.1427 1.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3046.55466493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83821192
PAW double counting = 5919.14891359 -5857.71628006
entropy T*S EENTRO = 0.01497239
eigenvalues EBANDS = -567.13666750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34141501 eV
energy without entropy = -91.35638739 energy(sigma->0) = -91.34640580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3063969E-02 (-0.7745908E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0664457 magnetization
Broyden mixing:
rms(total) = 0.23155E-02 rms(broyden)= 0.23131E-02
rms(prec ) = 0.46118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
5.8294 2.7362 2.3526 1.7788 1.1065 1.1065 0.9317 1.0390 1.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3046.69140216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82229951
PAW double counting = 5916.39017774 -5854.95416789
entropy T*S EENTRO = 0.01502330
eigenvalues EBANDS = -566.99050906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34447898 eV
energy without entropy = -91.35950228 energy(sigma->0) = -91.34948674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1566536E-02 (-0.1646144E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0662648 magnetization
Broyden mixing:
rms(total) = 0.17309E-02 rms(broyden)= 0.17305E-02
rms(prec ) = 0.30328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9569
6.1378 2.7654 2.1509 2.1509 0.9551 0.9551 1.1454 1.1454 1.0814 1.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3046.89563765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82456648
PAW double counting = 5917.76080631 -5856.32683575
entropy T*S EENTRO = 0.01502474
eigenvalues EBANDS = -566.78806923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34604551 eV
energy without entropy = -91.36107025 energy(sigma->0) = -91.35105376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1000238E-02 (-0.1178870E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0665144 magnetization
Broyden mixing:
rms(total) = 0.93431E-03 rms(broyden)= 0.93337E-03
rms(prec ) = 0.16960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0664
6.9831 3.3865 2.5718 2.0211 1.4846 0.9430 0.9430 1.1430 1.1430 1.0554
1.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3046.81737751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81724450
PAW double counting = 5914.59118654 -5853.15581071
entropy T*S EENTRO = 0.01498672
eigenvalues EBANDS = -566.86137487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34704575 eV
energy without entropy = -91.36203247 energy(sigma->0) = -91.35204132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4496691E-03 (-0.4043150E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0663768 magnetization
Broyden mixing:
rms(total) = 0.96655E-03 rms(broyden)= 0.96638E-03
rms(prec ) = 0.13059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
7.1453 3.5186 2.5718 2.1093 1.7788 1.0440 1.0440 1.1427 1.1427 0.9128
0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3046.84678098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81911451
PAW double counting = 5916.01770877 -5854.58285937
entropy T*S EENTRO = 0.01499108
eigenvalues EBANDS = -566.83376901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34749542 eV
energy without entropy = -91.36248650 energy(sigma->0) = -91.35249245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1352865E-03 (-0.1328613E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0663276 magnetization
Broyden mixing:
rms(total) = 0.41828E-03 rms(broyden)= 0.41808E-03
rms(prec ) = 0.59882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1268
7.5178 4.3040 2.5890 2.5890 1.7938 1.1497 1.1497 1.1661 1.1661 1.2946
0.9603 0.9843 0.9843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3046.82292985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81808943
PAW double counting = 5915.10924264 -5853.67422147
entropy T*S EENTRO = 0.01500738
eigenvalues EBANDS = -566.85691842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34763071 eV
energy without entropy = -91.36263809 energy(sigma->0) = -91.35263317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.1007848E-03 (-0.1874958E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0662782 magnetization
Broyden mixing:
rms(total) = 0.42926E-03 rms(broyden)= 0.42889E-03
rms(prec ) = 0.55407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0637
7.6451 4.4533 2.5777 2.5593 1.8256 1.1601 1.1601 1.3497 1.1577 1.1577
0.9453 0.9453 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3046.80844078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81757829
PAW double counting = 5914.89114399 -5853.45614247
entropy T*S EENTRO = 0.01501359
eigenvalues EBANDS = -566.87098368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34773149 eV
energy without entropy = -91.36274508 energy(sigma->0) = -91.35273602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9305694E-05 (-0.1432471E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0662782 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.42894839
-Hartree energ DENC = -3046.81695124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81810700
PAW double counting = 5915.23296850 -5853.79809042
entropy T*S EENTRO = 0.01500653
eigenvalues EBANDS = -566.86288075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34774080 eV
energy without entropy = -91.36274733 energy(sigma->0) = -91.35274297
--------------------------------------------------------------------------------------------------------
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 -79.7021 2 -79.7062 3 -79.7250 4 -79.7285 5 -93.1372
6 -93.1522 7 -93.1677 8 -93.1512 9 -39.6923 10 -39.6645
11 -39.6835 12 -39.6393 13 -39.7088 14 -39.7106 15 -40.3994
16 -39.6792 17 -39.6486 18 -40.3977
E-fermi : -5.7064 XC(G=0): -2.5947 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3314 2.00000
2 -23.8001 2.00000
3 -23.7900 2.00000
4 -23.2401 2.00000
5 -14.3247 2.00000
6 -13.0976 2.00000
7 -13.0766 2.00000
8 -11.1009 2.00000
9 -10.2682 2.00000
10 -9.6014 2.00000
11 -9.3110 2.00000
12 -9.2132 2.00000
13 -9.1513 2.00000
14 -9.0662 2.00000
15 -8.7572 2.00000
16 -8.6239 2.00000
17 -8.1817 2.00000
18 -7.5745 2.00000
19 -7.5504 2.00000
20 -7.2399 2.00000
21 -7.0584 2.00000
22 -6.8476 2.00000
23 -6.1839 2.00377
24 -6.1577 2.00640
25 -5.8688 1.98619
26 0.1650 0.00000
27 0.3865 0.00000
28 0.5498 0.00000
29 0.5607 0.00000
30 0.7362 0.00000
31 1.3092 0.00000
32 1.3720 0.00000
33 1.5237 0.00000
34 1.5617 0.00000
35 1.7322 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3318 2.00000
2 -23.8006 2.00000
3 -23.7904 2.00000
4 -23.2406 2.00000
5 -14.3249 2.00000
6 -13.0980 2.00000
7 -13.0768 2.00000
8 -11.1015 2.00000
9 -10.2665 2.00000
10 -9.6032 2.00000
11 -9.3105 2.00000
12 -9.2151 2.00000
13 -9.1517 2.00000
14 -9.0665 2.00000
15 -8.7572 2.00000
16 -8.6245 2.00000
17 -8.1826 2.00000
18 -7.5757 2.00000
19 -7.5511 2.00000
20 -7.2404 2.00000
21 -7.0589 2.00000
22 -6.8486 2.00000
23 -6.1843 2.00374
24 -6.1570 2.00650
25 -5.8742 1.99873
26 0.3019 0.00000
27 0.3493 0.00000
28 0.5043 0.00000
29 0.7204 0.00000
30 0.7422 0.00000
31 0.9792 0.00000
32 1.3723 0.00000
33 1.5526 0.00000
34 1.6510 0.00000
35 1.7169 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3320 2.00000
2 -23.8005 2.00000
3 -23.7904 2.00000
4 -23.2406 2.00000
5 -14.3244 2.00000
6 -13.0993 2.00000
7 -13.0770 2.00000
8 -11.1005 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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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.033 -0.021 -0.000 0.041 0.026 0.000
-16.767 20.574 0.042 0.027 0.000 -0.053 -0.033 -0.000
-0.033 0.042 -10.243 0.010 -0.037 12.653 -0.014 0.050
-0.021 0.027 0.010 -10.249 0.061 -0.014 12.660 -0.081
-0.000 0.000 -0.037 0.061 -10.358 0.050 -0.081 12.805
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0.026 -0.033 -0.014 12.660 -0.081 0.018 -15.557 0.109
0.000 -0.000 0.050 -0.081 12.805 -0.067 0.109 -15.753
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.116 0.071 -0.001 0.047 0.029 -0.000
0.580 0.140 0.106 0.067 0.000 0.021 0.013 -0.000
0.116 0.106 2.256 -0.026 0.074 0.271 -0.015 0.051
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-0.001 0.000 0.074 -0.118 2.492 0.051 -0.083 0.429
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0.029 0.013 -0.015 0.283 -0.083 -0.005 0.041 -0.023
-0.000 -0.000 0.051 -0.082 0.429 0.014 -0.023 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 264.14997 1215.91492 -400.63800 -46.37999 -59.27462 -703.63302
Hartree 930.83846 1667.01497 448.96898 -38.43270 -41.16546 -457.87255
E(xc) -204.49253 -203.94475 -204.93571 0.07286 -0.04388 -0.59667
Local -1770.73431 -3439.58994 -641.62392 87.35436 98.61194 1138.42036
n-local 14.67378 13.79403 15.54770 -0.68056 0.14389 0.97350
augment 7.56376 7.03125 8.06548 0.02863 0.04327 0.72498
Kinetic 747.50577 729.44229 764.02768 -1.89994 1.66021 21.55273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9620494 -2.8041802 -3.0547243 0.0626736 -0.0246525 -0.4306708
in kB -4.7457284 -4.4927939 -4.8942101 0.1004142 -0.0394976 -0.6900110
external PRESSURE = -4.7109108 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
-----------------------------------------------------------------------------------------------
-.313E+02 0.179E+03 0.639E+02 0.312E+02 -.192E+03 -.725E+02 0.861E-01 0.134E+02 0.850E+01 -.261E-03 -.939E-03 -.184E-03
-.166E+03 -.531E+02 0.117E+03 0.176E+03 0.566E+02 -.127E+03 -.109E+02 -.348E+01 0.984E+01 -.225E-03 0.706E-04 -.152E-03
0.952E+02 0.577E+02 -.190E+03 -.950E+02 -.636E+02 0.210E+03 -.303E+00 0.592E+01 -.195E+02 0.278E-03 -.367E-03 0.133E-02
0.103E+03 -.147E+03 0.424E+02 -.117E+03 0.154E+03 -.535E+02 0.142E+02 -.649E+01 0.112E+02 -.490E-03 0.429E-03 0.128E-03
0.113E+03 0.142E+03 -.140E+02 -.115E+03 -.144E+03 0.138E+02 0.242E+01 0.241E+01 0.213E+00 0.244E-03 0.433E-03 0.568E-03
-.165E+03 0.883E+02 0.393E+02 0.168E+03 -.899E+02 -.393E+02 -.304E+01 0.169E+01 0.528E-01 -.282E-03 -.123E-02 0.208E-03
0.101E+03 -.982E+02 -.134E+03 -.102E+03 0.100E+03 0.136E+03 0.128E+01 -.180E+01 -.199E+01 0.169E-03 -.587E-03 0.227E-03
-.664E+02 -.156E+03 0.734E+02 0.673E+02 0.159E+03 -.742E+02 -.807E+00 -.309E+01 0.719E+00 -.797E-03 0.107E-02 0.234E-03
0.887E+01 0.409E+02 -.310E+02 -.884E+01 -.435E+02 0.330E+02 -.476E-01 0.257E+01 -.195E+01 -.797E-05 -.140E-03 0.107E-03
0.440E+02 0.163E+02 0.287E+02 -.464E+02 -.164E+02 -.308E+02 0.236E+01 0.143E+00 0.212E+01 -.632E-04 -.303E-04 -.232E-04
-.280E+02 0.251E+02 0.409E+02 0.291E+02 -.264E+02 -.436E+02 -.107E+01 0.136E+01 0.271E+01 0.623E-04 -.188E-03 -.227E-03
-.435E+02 0.132E+02 -.290E+02 0.456E+02 -.135E+02 0.313E+02 -.206E+01 0.304E+00 -.237E+01 0.902E-04 -.474E-04 0.191E-03
0.496E+02 -.188E+02 -.108E+02 -.526E+02 0.196E+02 0.107E+02 0.308E+01 -.824E+00 0.160E+00 -.788E-04 0.204E-04 0.132E-03
-.938E+01 -.245E+02 -.483E+02 0.108E+02 0.256E+02 0.508E+02 -.144E+01 -.118E+01 -.256E+01 0.426E-04 0.757E-04 0.138E-03
-.684E+00 -.144E+02 0.717E+01 0.304E+01 0.184E+02 -.738E+01 -.249E+01 -.424E+01 0.204E+00 0.155E-03 0.342E-04 0.555E-04
0.397E+01 -.277E+02 0.469E+02 -.472E+01 0.289E+02 -.498E+02 0.805E+00 -.121E+01 0.286E+01 -.333E-04 0.184E-03 -.171E-03
-.338E+02 -.378E+02 -.164E+02 0.357E+02 0.397E+02 0.180E+02 -.184E+01 -.193E+01 -.167E+01 -.712E-04 0.195E-03 0.882E-04
0.226E+02 0.822E+01 0.495E+01 -.250E+02 -.123E+02 -.478E+01 0.250E+01 0.427E+01 -.196E+00 0.116E-03 -.442E-04 0.691E-04
-----------------------------------------------------------------------------------------------
-.267E+01 -.779E+01 -.829E+01 -.107E-13 0.115E-12 -.515E-13 0.266E+01 0.777E+01 0.829E+01 -.115E-02 -.106E-02 0.271E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72709 2.21643 4.93723 0.031492 -0.069378 -0.029166
5.89741 4.54754 4.24459 0.025264 0.022817 -0.041807
3.15318 3.51009 6.71506 -0.053337 -0.010502 0.065912
3.68852 5.71994 5.27530 -0.016342 0.032264 0.056766
3.31696 2.17236 5.77366 0.047723 0.003438 -0.012827
6.13643 2.94836 4.52721 -0.053264 0.064800 0.022518
2.99364 5.14418 6.65035 -0.005570 0.064644 -0.035510
5.09521 5.96267 4.46083 0.056225 -0.012510 0.002528
3.33672 0.99094 6.67025 -0.013910 -0.003867 0.033619
2.20761 2.10789 4.78452 -0.034847 -0.010092 0.000649
6.63349 2.31915 3.27730 -0.000105 0.004639 0.001772
7.10944 2.80426 5.64731 -0.006018 -0.001249 -0.019315
1.55707 5.52422 6.58280 0.009273 -0.040442 0.048485
3.67345 5.70338 7.85362 -0.029813 -0.007322 -0.039930
3.12979 9.15308 4.74827 -0.126997 -0.226402 -0.000986
4.72875 6.52313 3.13362 0.059851 -0.012152 0.017358
5.96902 6.87895 5.24994 -0.015623 -0.012844 -0.048827
2.74707 8.49860 4.77873 0.125999 0.214158 -0.021241
-----------------------------------------------------------------------------------
total drift: -0.014893 -0.026030 -0.003318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3477407967 eV
energy without entropy= -91.3627473257 energy(sigma->0) = -91.35274297
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.005 4.219
2 1.233 2.981 0.004 4.218
3 1.237 2.973 0.005 4.215
4 1.237 2.974 0.005 4.215
5 0.673 0.958 0.308 1.938
6 0.671 0.954 0.309 1.934
7 0.673 0.957 0.305 1.935
8 0.672 0.954 0.307 1.933
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 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.74 1.25 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): 148.589
User time (sec): 147.773
System time (sec): 0.816
Elapsed time (sec): 148.738
Maximum memory used (kb): 885084.
Average memory used (kb): N/A
Minor page faults: 164851
Major page faults: 0
Voluntary context switches: 2062