iterations/neb0_image08_iter228_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 07:08:14
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 0.225 0.493- 6 1.64 5 1.64
2 0.593 0.457 0.418- 8 1.64 6 1.64
3 0.313 0.349 0.676- 7 1.65 5 1.65
4 0.374 0.570 0.534- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.297 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.669- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.596 0.448- 16 1.49 17 1.49 4 1.64 2 1.64
9 0.332 0.097 0.662- 5 1.48
10 0.219 0.216 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.710 0.284 0.565- 6 1.49
13 0.157 0.553 0.659- 7 1.49
14 0.366 0.569 0.791- 7 1.49
15 0.311 0.910 0.475- 18 0.76
16 0.472 0.653 0.317- 8 1.49
17 0.600 0.687 0.527- 8 1.49
18 0.270 0.847 0.463- 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)
0.472107060 0.225226910 0.493209150
0.593049780 0.456656940 0.417947660
0.313074410 0.349047050 0.676249280
0.374421010 0.570160240 0.533766560
0.330770240 0.218754310 0.576601340
0.613691200 0.296981500 0.451416670
0.300394340 0.513370590 0.668972890
0.511853380 0.596352910 0.448307960
0.331802860 0.096996270 0.661507980
0.219374240 0.215789370 0.477890870
0.663267730 0.230225980 0.328269880
0.710311890 0.284303980 0.564568310
0.157409900 0.553128680 0.659172460
0.365977490 0.568513280 0.790890600
0.310902690 0.909806740 0.474755340
0.471878530 0.653462050 0.317072380
0.599685080 0.686702580 0.527353540
0.270114420 0.847038490 0.463104840
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)
0.47210706 0.22522691 0.49320915
0.59304978 0.45665694 0.41794766
0.31307441 0.34904705 0.67624928
0.37442101 0.57016024 0.53376656
0.33077024 0.21875431 0.57660134
0.61369120 0.29698150 0.45141667
0.30039434 0.51337059 0.66897289
0.51185338 0.59635291 0.44830796
0.33180286 0.09699627 0.66150798
0.21937424 0.21578937 0.47789087
0.66326773 0.23022598 0.32826988
0.71031189 0.28430398 0.56456831
0.15740990 0.55312868 0.65917246
0.36597749 0.56851328 0.79089060
0.31090269 0.90980674 0.47475534
0.47187853 0.65346205 0.31707238
0.59968508 0.68670258 0.52735354
0.27011442 0.84703849 0.46310484
position of ions in cartesian coordinates (Angst):
4.72107060 2.25226910 4.93209150
5.93049780 4.56656940 4.17947660
3.13074410 3.49047050 6.76249280
3.74421010 5.70160240 5.33766560
3.30770240 2.18754310 5.76601340
6.13691200 2.96981500 4.51416670
3.00394340 5.13370590 6.68972890
5.11853380 5.96352910 4.48307960
3.31802860 0.96996270 6.61507980
2.19374240 2.15789370 4.77890870
6.63267730 2.30225980 3.28269880
7.10311890 2.84303980 5.64568310
1.57409900 5.53128680 6.59172460
3.65977490 5.68513280 7.90890600
3.10902690 9.09806740 4.74755340
4.71878530 6.53462050 3.17072380
5.99685080 6.86702580 5.27353540
2.70114420 8.47038490 4.63104840
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4065 (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) : 0.3735743E+03 (-0.1427936E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -2858.73181196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04112869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00642345
eigenvalues EBANDS = -267.43667890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.57427946 eV
energy without entropy = 373.56785601 energy(sigma->0) = 373.57213831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3708983E+03 (-0.3591988E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -2858.73181196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04112869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00651846
eigenvalues EBANDS = -638.33503062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.67602275 eV
energy without entropy = 2.66950429 energy(sigma->0) = 2.67384993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9932095E+02 (-0.9901684E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -2858.73181196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04112869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01419056
eigenvalues EBANDS = -737.66365059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64492512 eV
energy without entropy = -96.65911567 energy(sigma->0) = -96.64965530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4578972E+01 (-0.4567051E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -2858.73181196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04112869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01728476
eigenvalues EBANDS = -742.24571708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22389740 eV
energy without entropy = -101.24118217 energy(sigma->0) = -101.22965899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9069330E-01 (-0.9064357E-01)
number of electron 49.9999903 magnetization
augmentation part 2.7016108 magnetization
Broyden mixing:
rms(total) = 0.22673E+01 rms(broyden)= 0.22664E+01
rms(prec ) = 0.27705E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -2858.73181196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04112869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01698657
eigenvalues EBANDS = -742.33611219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31459070 eV
energy without entropy = -101.33157728 energy(sigma->0) = -101.32025289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8667052E+01 (-0.3097780E+01)
number of electron 49.9999919 magnetization
augmentation part 2.1324366 magnetization
Broyden mixing:
rms(total) = 0.11858E+01 rms(broyden)= 0.11854E+01
rms(prec ) = 0.13178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -2960.61262356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88012715
PAW double counting = 3153.58348593 -3091.97528465
entropy T*S EENTRO = 0.01899400
eigenvalues EBANDS = -637.14778914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64753889 eV
energy without entropy = -92.66653289 energy(sigma->0) = -92.65387022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8591145E+00 (-0.1722313E+00)
number of electron 49.9999922 magnetization
augmentation part 2.0468614 magnetization
Broyden mixing:
rms(total) = 0.47941E+00 rms(broyden)= 0.47935E+00
rms(prec ) = 0.58262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.1165 1.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -2986.88153884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05581814
PAW double counting = 4860.22519665 -4798.74155509
entropy T*S EENTRO = 0.01625567
eigenvalues EBANDS = -612.06815225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78842434 eV
energy without entropy = -91.80468001 energy(sigma->0) = -91.79384289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3740138E+00 (-0.5463108E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0657642 magnetization
Broyden mixing:
rms(total) = 0.16092E+00 rms(broyden)= 0.16091E+00
rms(prec ) = 0.21928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1903 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3002.40318994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36065492
PAW double counting = 5632.51748980 -5571.04533459
entropy T*S EENTRO = 0.01433847
eigenvalues EBANDS = -597.46392058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41441054 eV
energy without entropy = -91.42874900 energy(sigma->0) = -91.41919002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7948426E-01 (-0.1299664E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0678124 magnetization
Broyden mixing:
rms(total) = 0.41803E-01 rms(broyden)= 0.41782E-01
rms(prec ) = 0.83928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
2.4420 1.0970 1.0970 1.6742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3017.96815279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35771336
PAW double counting = 5928.13361613 -5866.71457178
entropy T*S EENTRO = 0.01420238
eigenvalues EBANDS = -582.76328497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33492628 eV
energy without entropy = -91.34912865 energy(sigma->0) = -91.33966040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7841153E-02 (-0.4396511E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0574294 magnetization
Broyden mixing:
rms(total) = 0.29824E-01 rms(broyden)= 0.29812E-01
rms(prec ) = 0.52104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
2.4934 2.4934 0.9517 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3027.77323890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74745758
PAW double counting = 5942.39772640 -5880.99339850
entropy T*S EENTRO = 0.01454276
eigenvalues EBANDS = -573.32572585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32708512 eV
energy without entropy = -91.34162788 energy(sigma->0) = -91.33193271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4859641E-02 (-0.1285802E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0647168 magnetization
Broyden mixing:
rms(total) = 0.14286E-01 rms(broyden)= 0.14277E-01
rms(prec ) = 0.29130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6756
2.8475 1.9844 1.9844 0.9408 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3028.91200197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65004687
PAW double counting = 5860.25936574 -5798.80797530
entropy T*S EENTRO = 0.01453479
eigenvalues EBANDS = -572.14146627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33194477 eV
energy without entropy = -91.34647955 energy(sigma->0) = -91.33678970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2980512E-02 (-0.2663348E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0651381 magnetization
Broyden mixing:
rms(total) = 0.11286E-01 rms(broyden)= 0.11285E-01
rms(prec ) = 0.19078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8107
3.7077 2.5066 2.1634 1.1639 1.1639 0.9390 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3031.84494049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74913476
PAW double counting = 5879.48498914 -5818.03098814
entropy T*S EENTRO = 0.01453027
eigenvalues EBANDS = -569.31320221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33492528 eV
energy without entropy = -91.34945555 energy(sigma->0) = -91.33976870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3729286E-02 (-0.2475962E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0613723 magnetization
Broyden mixing:
rms(total) = 0.52701E-02 rms(broyden)= 0.52642E-02
rms(prec ) = 0.91264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
4.3329 2.5063 2.2237 1.4598 0.9700 1.0237 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3033.73378405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78178464
PAW double counting = 5886.57329414 -5825.12382976
entropy T*S EENTRO = 0.01459780
eigenvalues EBANDS = -567.45626871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33865456 eV
energy without entropy = -91.35325236 energy(sigma->0) = -91.34352050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3055067E-02 (-0.7007810E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0627612 magnetization
Broyden mixing:
rms(total) = 0.23951E-02 rms(broyden)= 0.23929E-02
rms(prec ) = 0.46150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
5.7884 2.7384 2.3115 1.7528 1.0962 1.0962 0.9328 1.0351 1.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3033.93396698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76706858
PAW double counting = 5883.96035488 -5822.50795451
entropy T*S EENTRO = 0.01463011
eigenvalues EBANDS = -567.24739310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34170963 eV
energy without entropy = -91.35633974 energy(sigma->0) = -91.34658634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1379499E-02 (-0.1388885E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0624318 magnetization
Broyden mixing:
rms(total) = 0.19556E-02 rms(broyden)= 0.19553E-02
rms(prec ) = 0.32548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
6.0091 2.7469 2.0754 2.0754 0.9427 0.9427 1.1382 1.1382 1.1197 1.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3034.13844164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77108702
PAW double counting = 5885.94521288 -5824.49494845
entropy T*S EENTRO = 0.01463111
eigenvalues EBANDS = -567.04618144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34308913 eV
energy without entropy = -91.35772024 energy(sigma->0) = -91.34796617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1070467E-02 (-0.1551299E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0627566 magnetization
Broyden mixing:
rms(total) = 0.11608E-02 rms(broyden)= 0.11595E-02
rms(prec ) = 0.19239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0245
6.8383 3.2687 2.5706 2.0265 1.3075 1.1610 1.1610 0.9248 0.9248 1.0434
1.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3034.05962317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76361210
PAW double counting = 5882.19667701 -5820.74477757
entropy T*S EENTRO = 0.01460490
eigenvalues EBANDS = -567.12020425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34415960 eV
energy without entropy = -91.35876449 energy(sigma->0) = -91.34902789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3982970E-03 (-0.3255677E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0627665 magnetization
Broyden mixing:
rms(total) = 0.11641E-02 rms(broyden)= 0.11640E-02
rms(prec ) = 0.15528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0639
7.1985 3.6670 2.6032 2.1777 1.8540 1.0802 1.0802 1.1433 1.1433 0.9126
0.9535 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3034.07949153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76416370
PAW double counting = 5883.12390162 -5821.67230036
entropy T*S EENTRO = 0.01461082
eigenvalues EBANDS = -567.10099352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34455789 eV
energy without entropy = -91.35916871 energy(sigma->0) = -91.34942817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1976856E-03 (-0.3573259E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0626624 magnetization
Broyden mixing:
rms(total) = 0.51952E-03 rms(broyden)= 0.51879E-03
rms(prec ) = 0.68652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1026
7.4394 4.3058 2.5905 2.5905 1.8060 1.0808 1.0808 1.1573 1.1573 1.2585
0.9457 0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3034.05552643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76343989
PAW double counting = 5882.48078025 -5821.02907209
entropy T*S EENTRO = 0.01462467
eigenvalues EBANDS = -567.12455325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34475558 eV
energy without entropy = -91.35938025 energy(sigma->0) = -91.34963047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7566734E-04 (-0.7676373E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0626038 magnetization
Broyden mixing:
rms(total) = 0.25076E-03 rms(broyden)= 0.25066E-03
rms(prec ) = 0.34016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1058
7.7771 4.5256 2.6670 2.5457 1.8553 1.8553 1.0735 1.0735 1.1494 1.1494
0.9646 0.9646 0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3034.04886627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76324673
PAW double counting = 5882.68764689 -5821.23605404
entropy T*S EENTRO = 0.01462119
eigenvalues EBANDS = -567.13097712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34483125 eV
energy without entropy = -91.35945243 energy(sigma->0) = -91.34970498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2395057E-04 (-0.4037129E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0625305 magnetization
Broyden mixing:
rms(total) = 0.18518E-03 rms(broyden)= 0.18504E-03
rms(prec ) = 0.23858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0827
7.8615 4.7394 2.7742 2.5198 1.8894 1.8894 1.0751 1.0751 1.1629 1.1629
1.1401 1.1401 0.9466 0.9466 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3034.06387615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76416913
PAW double counting = 5883.26603701 -5821.81465313
entropy T*S EENTRO = 0.01461954
eigenvalues EBANDS = -567.11670298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34485520 eV
energy without entropy = -91.35947474 energy(sigma->0) = -91.34972838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.9113686E-05 (-0.1214595E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0625305 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.97040019
-Hartree energ DENC = -3034.05934570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76396931
PAW double counting = 5883.04867491 -5821.59723518
entropy T*S EENTRO = 0.01461850
eigenvalues EBANDS = -567.12109753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34486431 eV
energy without entropy = -91.35948281 energy(sigma->0) = -91.34973714
--------------------------------------------------------------------------------------------------------
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 -79.7300 2 -79.7054 3 -79.7126 4 -79.7793 5 -93.1607
6 -93.1590 7 -93.1903 8 -93.1514 9 -39.7032 10 -39.6578
11 -39.6685 12 -39.6255 13 -39.7142 14 -39.7204 15 -40.4124
16 -39.6571 17 -39.6817 18 -40.4088
E-fermi : -5.6999 XC(G=0): -2.6030 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3278 2.00000
2 -23.8167 2.00000
3 -23.7839 2.00000
4 -23.2586 2.00000
5 -14.3138 2.00000
6 -13.1666 2.00000
7 -13.0118 2.00000
8 -11.1108 2.00000
9 -10.2579 2.00000
10 -9.6040 2.00000
11 -9.3445 2.00000
12 -9.1934 2.00000
13 -9.1389 2.00000
14 -9.0667 2.00000
15 -8.7808 2.00000
16 -8.6092 2.00000
17 -8.1535 2.00000
18 -7.6365 2.00000
19 -7.5719 2.00000
20 -7.2510 2.00000
21 -7.0461 2.00000
22 -6.8951 2.00000
23 -6.1881 2.00300
24 -6.1552 2.00592
25 -5.8630 1.98796
26 0.1605 0.00000
27 0.4009 0.00000
28 0.5267 0.00000
29 0.5503 0.00000
30 0.7269 0.00000
31 1.2998 0.00000
32 1.3810 0.00000
33 1.5062 0.00000
34 1.5988 0.00000
35 1.6830 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3283 2.00000
2 -23.8172 2.00000
3 -23.7844 2.00000
4 -23.2591 2.00000
5 -14.3140 2.00000
6 -13.1670 2.00000
7 -13.0120 2.00000
8 -11.1114 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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--------------------------------------------------------------------------------------------------------
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
13.688 -16.773 -0.032 -0.020 -0.000 0.040 0.026 0.000
-16.773 20.582 0.040 0.026 0.000 -0.051 -0.033 -0.000
-0.032 0.040 -10.249 0.011 -0.037 12.661 -0.014 0.050
-0.020 0.026 0.011 -10.255 0.061 -0.014 12.669 -0.081
-0.000 0.000 -0.037 0.061 -10.364 0.050 -0.081 12.814
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0.026 -0.033 -0.014 12.669 -0.081 0.019 -15.570 0.109
0.000 -0.000 0.050 -0.081 12.814 -0.067 0.109 -15.765
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.110 0.069 0.000 0.045 0.028 0.000
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0.000 0.000 0.074 -0.118 2.491 0.051 -0.083 0.428
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0.000 0.000 0.051 -0.083 0.428 0.015 -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 257.26757 1175.20014 -365.49937 -26.78382 -46.67875 -718.20471
Hartree 924.07824 1637.02258 472.95055 -27.14587 -34.57986 -466.28050
E(xc) -204.42213 -203.92341 -204.84148 0.09593 -0.00913 -0.60291
Local -1756.73356 -3370.41577 -699.60356 57.45834 80.70239 1161.08216
n-local 14.57333 13.90063 15.55569 -0.68205 0.20210 0.87396
augment 7.55188 7.03139 8.00601 0.00374 0.01044 0.76958
Kinetic 747.08404 730.46527 762.61253 -2.86596 0.14213 22.10506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0675662 -3.1861128 -3.2865742 0.0802980 -0.2106749 -0.2573781
in kB -4.9147850 -5.1047176 -5.2656746 0.1286517 -0.3375386 -0.4123653
external PRESSURE = -5.0950591 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.175E+03 0.634E+02 0.294E+02 -.188E+03 -.717E+02 0.770E-01 0.130E+02 0.838E+01 0.328E-04 -.202E-03 -.525E-04
-.164E+03 -.530E+02 0.128E+03 0.176E+03 0.568E+02 -.141E+03 -.118E+02 -.388E+01 0.129E+02 0.179E-03 0.164E-03 -.391E-03
0.965E+02 0.612E+02 -.191E+03 -.973E+02 -.678E+02 0.212E+03 0.762E+00 0.670E+01 -.207E+02 -.720E-04 -.167E-04 0.377E-03
0.942E+02 -.146E+03 0.323E+02 -.107E+03 0.153E+03 -.421E+02 0.128E+02 -.631E+01 0.987E+01 -.156E-03 0.325E-03 -.791E-04
0.111E+03 0.140E+03 -.996E+01 -.114E+03 -.143E+03 0.963E+01 0.265E+01 0.258E+01 0.358E+00 -.266E-04 0.380E-04 0.202E-03
-.162E+03 0.890E+02 0.370E+02 0.165E+03 -.907E+02 -.370E+02 -.314E+01 0.169E+01 0.591E-01 -.723E-04 0.426E-03 -.145E-03
0.100E+03 -.976E+02 -.133E+03 -.101E+03 0.996E+02 0.135E+03 0.143E+01 -.202E+01 -.207E+01 0.174E-03 0.560E-04 -.122E-03
-.646E+02 -.156E+03 0.693E+02 0.655E+02 0.159E+03 -.701E+02 -.836E+00 -.318E+01 0.721E+00 -.119E-03 -.330E-03 0.455E-04
0.913E+01 0.416E+02 -.292E+02 -.911E+01 -.443E+02 0.310E+02 -.207E-01 0.264E+01 -.184E+01 -.166E-04 -.743E-04 0.439E-04
0.439E+02 0.155E+02 0.290E+02 -.463E+02 -.156E+02 -.311E+02 0.237E+01 0.738E-01 0.210E+01 -.258E-04 -.120E-04 0.335E-05
-.278E+02 0.262E+02 0.403E+02 0.289E+02 -.276E+02 -.429E+02 -.106E+01 0.144E+01 0.266E+01 0.995E-05 -.153E-04 -.709E-04
-.433E+02 0.129E+02 -.293E+02 0.453E+02 -.132E+02 0.316E+02 -.203E+01 0.266E+00 -.237E+01 0.243E-04 0.284E-04 0.404E-04
0.494E+02 -.194E+02 -.996E+01 -.525E+02 0.202E+02 0.977E+01 0.307E+01 -.860E+00 0.220E+00 -.604E-05 0.147E-04 0.493E-04
-.883E+01 -.242E+02 -.483E+02 0.102E+02 0.253E+02 0.508E+02 -.139E+01 -.117E+01 -.260E+01 0.182E-04 0.457E-04 0.507E-04
-.133E+01 -.148E+02 0.321E+01 0.388E+01 0.187E+02 -.249E+01 -.266E+01 -.409E+01 -.759E+00 0.401E-04 -.334E-04 0.252E-04
0.520E+01 -.283E+02 0.464E+02 -.604E+01 0.296E+02 -.492E+02 0.869E+00 -.122E+01 0.284E+01 0.128E-04 0.186E-04 -.385E-04
-.340E+02 -.378E+02 -.168E+02 0.359E+02 0.397E+02 0.185E+02 -.187E+01 -.193E+01 -.169E+01 -.485E-04 0.135E-04 0.676E-05
0.234E+02 0.785E+01 0.100E+02 -.260E+02 -.118E+02 -.107E+02 0.268E+01 0.411E+01 0.763E+00 0.781E-04 0.139E-04 0.341E-04
-----------------------------------------------------------------------------------------------
-.191E+01 -.784E+01 -.885E+01 0.142E-13 0.213E-13 -.158E-12 0.191E+01 0.782E+01 0.885E+01 0.270E-04 0.461E-03 -.207E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72107 2.25227 4.93209 -0.028039 0.023591 0.027647
5.93050 4.56657 4.17948 -0.076530 -0.047770 0.090105
3.13074 3.49047 6.76249 0.019502 0.040965 -0.068794
3.74421 5.70160 5.33767 -0.086032 -0.059331 0.045033
3.30770 2.18754 5.76601 0.013027 0.033736 0.026911
6.13691 2.96982 4.51417 0.034419 0.017864 0.006537
3.00394 5.13371 6.68973 -0.006888 -0.054711 0.022727
5.11853 5.96353 4.48308 0.094516 -0.016907 -0.145248
3.31803 0.96996 6.61508 0.007686 0.016271 0.034400
2.19374 2.15789 4.77891 -0.002760 0.005391 -0.011354
6.63268 2.30226 3.28270 0.001123 0.019052 0.019923
7.10312 2.84304 5.64568 -0.039330 -0.002719 -0.041587
1.57410 5.53129 6.59172 0.007321 -0.032489 0.031008
3.65977 5.68513 7.90891 -0.019860 -0.016783 -0.033536
3.10903 9.09807 4.74755 -0.116256 -0.180703 -0.037931
4.71879 6.53462 3.17072 0.030583 0.049441 0.039418
5.99685 6.86703 5.27354 0.053711 0.028656 -0.029435
2.70114 8.47038 4.63105 0.113805 0.176445 0.024175
-----------------------------------------------------------------------------------
total drift: -0.006538 -0.012893 -0.007686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3448643100 eV
energy without entropy= -91.3594828070 energy(sigma->0) = -91.34973714
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.217
2 1.235 2.975 0.005 4.215
3 1.238 2.965 0.005 4.209
4 1.235 2.978 0.005 4.218
5 0.672 0.954 0.304 1.930
6 0.670 0.952 0.307 1.930
7 0.673 0.954 0.303 1.931
8 0.673 0.956 0.308 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
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 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
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): 152.954
User time (sec): 152.122
System time (sec): 0.832
Elapsed time (sec): 153.510
Maximum memory used (kb): 888512.
Average memory used (kb): N/A
Minor page faults: 158066
Major page faults: 0
Voluntary context switches: 3760