./iterations/neb0_image09_iter167_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 04:16:47
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 0.217 0.494- 5 1.64 6 1.64
2 0.567 0.452 0.401- 6 1.64 8 1.65
3 0.323 0.350 0.678- 7 1.64 5 1.65
4 0.374 0.579 0.543- 7 1.64 8 1.65
5 0.334 0.216 0.583- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.606 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.65 4 1.65
9 0.336 0.097 0.672- 5 1.49
10 0.218 0.213 0.489- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.303 0.556- 6 1.49
13 0.154 0.540 0.659- 7 1.49
14 0.355 0.569 0.799- 7 1.49
15 0.319 0.902 0.425- 18 0.74
16 0.474 0.677 0.332- 8 1.48
17 0.615 0.665 0.534- 8 1.49
18 0.290 0.856 0.475- 15 0.74
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)
0.471799990 0.216984090 0.493934290
0.567155170 0.452242070 0.400532190
0.323388450 0.349677130 0.678168130
0.373978820 0.578606680 0.542537600
0.333975560 0.215517500 0.582654180
0.605618430 0.298668920 0.444530900
0.299147780 0.512114790 0.672812960
0.510042890 0.597864170 0.451764980
0.335946790 0.096821340 0.671918190
0.218403090 0.213001240 0.488666660
0.659436320 0.229083820 0.325064710
0.704477150 0.302548450 0.556224210
0.153816160 0.540431560 0.658703930
0.355056080 0.568531300 0.798688800
0.319276790 0.902060040 0.424680700
0.473870440 0.677259810 0.331640940
0.614573950 0.665099890 0.533925910
0.290122240 0.856005100 0.474608450
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)
0.47179999 0.21698409 0.49393429
0.56715517 0.45224207 0.40053219
0.32338845 0.34967713 0.67816813
0.37397882 0.57860668 0.54253760
0.33397556 0.21551750 0.58265418
0.60561843 0.29866892 0.44453090
0.29914778 0.51211479 0.67281296
0.51004289 0.59786417 0.45176498
0.33594679 0.09682134 0.67191819
0.21840309 0.21300124 0.48866666
0.65943632 0.22908382 0.32506471
0.70447715 0.30254845 0.55622421
0.15381616 0.54043156 0.65870393
0.35505608 0.56853130 0.79868880
0.31927679 0.90206004 0.42468070
0.47387044 0.67725981 0.33164094
0.61457395 0.66509989 0.53392591
0.29012224 0.85600510 0.47460845
position of ions in cartesian coordinates (Angst):
4.71799990 2.16984090 4.93934290
5.67155170 4.52242070 4.00532190
3.23388450 3.49677130 6.78168130
3.73978820 5.78606680 5.42537600
3.33975560 2.15517500 5.82654180
6.05618430 2.98668920 4.44530900
2.99147780 5.12114790 6.72812960
5.10042890 5.97864170 4.51764980
3.35946790 0.96821340 6.71918190
2.18403090 2.13001240 4.88666660
6.59436320 2.29083820 3.25064710
7.04477150 3.02548450 5.56224210
1.53816160 5.40431560 6.58703930
3.55056080 5.68531300 7.98688800
3.19276790 9.02060040 4.24680700
4.73870440 6.77259810 3.31640940
6.14573950 6.65099890 5.33925910
2.90122240 8.56005100 4.74608450
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1339
Maximum index for augmentation-charges 4063 (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) : 0.3741515E+03 (-0.1428204E+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 = 1069.01828290
-Hartree energ DENC = -2860.42820363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05599380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01926318
eigenvalues EBANDS = -267.23862517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.15152907 eV
energy without entropy = 374.13226589 energy(sigma->0) = 374.14510801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708980E+03 (-0.3581295E+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 = 1069.01828290
-Hartree energ DENC = -2860.42820363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05599380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145498
eigenvalues EBANDS = -638.11886365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25348238 eV
energy without entropy = 3.25202741 energy(sigma->0) = 3.25299739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1000729E+03 (-0.9974463E+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 = 1069.01828290
-Hartree energ DENC = -2860.42820363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05599380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01464959
eigenvalues EBANDS = -738.20491635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.81937570 eV
energy without entropy = -96.83402529 energy(sigma->0) = -96.82425889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4456114E+01 (-0.4445727E+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 = 1069.01828290
-Hartree energ DENC = -2860.42820363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05599380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01850683
eigenvalues EBANDS = -742.66488712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27548923 eV
energy without entropy = -101.29399605 energy(sigma->0) = -101.28165817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8647793E-01 (-0.8643808E-01)
number of electron 49.9999987 magnetization
augmentation part 2.7012595 magnetization
Broyden mixing:
rms(total) = 0.22705E+01 rms(broyden)= 0.22696E+01
rms(prec ) = 0.27745E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -2860.42820363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05599380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01812231
eigenvalues EBANDS = -742.75098052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36196716 eV
energy without entropy = -101.38008946 energy(sigma->0) = -101.36800792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8680343E+01 (-0.3099378E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1318290 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -2962.45238661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90296744
PAW double counting = 3154.37963932 -3092.77116778
entropy T*S EENTRO = 0.01803305
eigenvalues EBANDS = -637.41214407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68162454 eV
energy without entropy = -92.69965759 energy(sigma->0) = -92.68763556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8743817E+00 (-0.1720223E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0464502 magnetization
Broyden mixing:
rms(total) = 0.47940E+00 rms(broyden)= 0.47933E+00
rms(prec ) = 0.58330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.1101 1.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -2988.75674678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08528155
PAW double counting = 4867.56624507 -4806.08127826
entropy T*S EENTRO = 0.01581489
eigenvalues EBANDS = -612.28999342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80724286 eV
energy without entropy = -91.82305775 energy(sigma->0) = -91.81251449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768341E+00 (-0.5411579E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0647537 magnetization
Broyden mixing:
rms(total) = 0.16330E+00 rms(broyden)= 0.16329E+00
rms(prec ) = 0.22215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1963 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3004.43958218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39524272
PAW double counting = 5634.65612855 -5573.18426824
entropy T*S EENTRO = 0.01442263
eigenvalues EBANDS = -597.52578635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43040877 eV
energy without entropy = -91.44483140 energy(sigma->0) = -91.43521631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8160034E-01 (-0.1325719E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0672156 magnetization
Broyden mixing:
rms(total) = 0.42474E-01 rms(broyden)= 0.42453E-01
rms(prec ) = 0.85259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
2.4362 1.0965 1.0965 1.7032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3020.17133888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39989490
PAW double counting = 5936.26318990 -5874.84361868
entropy T*S EENTRO = 0.01440254
eigenvalues EBANDS = -582.66477231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34880843 eV
energy without entropy = -91.36321097 energy(sigma->0) = -91.35360927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8191786E-02 (-0.4519465E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0565056 magnetization
Broyden mixing:
rms(total) = 0.30167E-01 rms(broyden)= 0.30155E-01
rms(prec ) = 0.52950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6463
2.4771 2.4771 0.9508 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3030.06570311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78710598
PAW double counting = 5947.10981273 -5885.70563437
entropy T*S EENTRO = 0.01480283
eigenvalues EBANDS = -573.13443480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34061664 eV
energy without entropy = -91.35541946 energy(sigma->0) = -91.34555091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4419649E-02 (-0.1263585E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0636822 magnetization
Broyden mixing:
rms(total) = 0.13674E-01 rms(broyden)= 0.13666E-01
rms(prec ) = 0.29447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
2.7899 1.9787 1.8686 0.9509 1.1625 1.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3031.21481175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69459179
PAW double counting = 5869.09156554 -5807.64065908
entropy T*S EENTRO = 0.01473158
eigenvalues EBANDS = -571.94388847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34503629 eV
energy without entropy = -91.35976787 energy(sigma->0) = -91.34994682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3028073E-02 (-0.2814383E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0642190 magnetization
Broyden mixing:
rms(total) = 0.11193E-01 rms(broyden)= 0.11192E-01
rms(prec ) = 0.19432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7887
3.6463 2.5479 2.0313 0.9708 1.0169 1.1540 1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3034.18746252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79133316
PAW double counting = 5884.14610023 -5822.69198600
entropy T*S EENTRO = 0.01469500
eigenvalues EBANDS = -569.07417834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34806436 eV
energy without entropy = -91.36275936 energy(sigma->0) = -91.35296269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3711765E-02 (-0.1680377E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0615298 magnetization
Broyden mixing:
rms(total) = 0.43324E-02 rms(broyden)= 0.43286E-02
rms(prec ) = 0.87063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8498
4.3183 2.5481 2.1398 1.4729 0.9527 1.0372 1.1648 1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3035.91426070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81189455
PAW double counting = 5886.52481587 -5825.07229926
entropy T*S EENTRO = 0.01474309
eigenvalues EBANDS = -567.37010377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35177613 eV
energy without entropy = -91.36651921 energy(sigma->0) = -91.35669049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3324361E-02 (-0.5999283E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0615984 magnetization
Broyden mixing:
rms(total) = 0.30838E-02 rms(broyden)= 0.30818E-02
rms(prec ) = 0.52622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9161
5.4577 2.6379 2.3792 1.5597 0.9145 1.0611 1.0611 1.0870 1.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3036.41966126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81270501
PAW double counting = 5890.77057261 -5829.31812375
entropy T*S EENTRO = 0.01477613
eigenvalues EBANDS = -566.86880333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35510049 eV
energy without entropy = -91.36987662 energy(sigma->0) = -91.36002586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1367737E-02 (-0.1428798E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0610364 magnetization
Broyden mixing:
rms(total) = 0.31825E-02 rms(broyden)= 0.31821E-02
rms(prec ) = 0.45370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
6.0253 2.7432 2.1862 2.0027 1.2385 1.2385 0.9595 0.9595 1.1423 1.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3036.65910132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81940950
PAW double counting = 5893.27057904 -5831.82028261
entropy T*S EENTRO = 0.01476237
eigenvalues EBANDS = -566.63526932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35646822 eV
energy without entropy = -91.37123060 energy(sigma->0) = -91.36138902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1321020E-02 (-0.3302094E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0620514 magnetization
Broyden mixing:
rms(total) = 0.19699E-02 rms(broyden)= 0.19675E-02
rms(prec ) = 0.27620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9954
6.8201 3.1708 2.5233 1.9976 1.1593 1.1593 1.1708 0.9533 0.9533 1.0204
1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3036.48878510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80443473
PAW double counting = 5885.58947249 -5824.13619075
entropy T*S EENTRO = 0.01472622
eigenvalues EBANDS = -566.79488093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35778925 eV
energy without entropy = -91.37251546 energy(sigma->0) = -91.36269798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2931142E-03 (-0.4775106E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0620513 magnetization
Broyden mixing:
rms(total) = 0.13357E-02 rms(broyden)= 0.13355E-02
rms(prec ) = 0.17623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9525
6.9991 3.2565 2.5013 2.1460 1.4605 1.0311 1.0311 1.1404 1.1404 0.9517
0.9517 0.8198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3036.51166550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80548466
PAW double counting = 5887.28464441 -5825.83202503
entropy T*S EENTRO = 0.01474180
eigenvalues EBANDS = -566.77269680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35808236 eV
energy without entropy = -91.37282415 energy(sigma->0) = -91.36299629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2062765E-03 (-0.4466697E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0620112 magnetization
Broyden mixing:
rms(total) = 0.10495E-02 rms(broyden)= 0.10487E-02
rms(prec ) = 0.13422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0120
7.2685 3.9818 2.4638 2.4638 1.7793 1.1577 1.1577 1.0822 1.0822 0.9279
0.9279 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3036.47953340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80393120
PAW double counting = 5886.88411852 -5825.43133007
entropy T*S EENTRO = 0.01474998
eigenvalues EBANDS = -566.80365896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35828864 eV
energy without entropy = -91.37303862 energy(sigma->0) = -91.36320530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1310972E-03 (-0.1252682E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0618498 magnetization
Broyden mixing:
rms(total) = 0.46268E-03 rms(broyden)= 0.46253E-03
rms(prec ) = 0.61529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0209
7.5986 4.3134 2.7187 2.3639 1.9302 0.9877 0.9877 1.1700 1.1700 1.1106
1.1106 0.9539 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3036.48660413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80481652
PAW double counting = 5887.71829095 -5826.26585015
entropy T*S EENTRO = 0.01474920
eigenvalues EBANDS = -566.79725622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35841973 eV
energy without entropy = -91.37316893 energy(sigma->0) = -91.36333613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4052763E-04 (-0.1003848E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0617036 magnetization
Broyden mixing:
rms(total) = 0.22247E-03 rms(broyden)= 0.22195E-03
rms(prec ) = 0.30972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0165
7.7169 4.5487 2.6436 2.6436 1.8454 1.4908 0.9742 0.9742 1.1962 1.1962
1.1426 1.1426 0.9050 0.9137 0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3036.50034622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80586463
PAW double counting = 5888.06004350 -5826.60777552
entropy T*S EENTRO = 0.01474558
eigenvalues EBANDS = -566.78442632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35846026 eV
energy without entropy = -91.37320584 energy(sigma->0) = -91.36337545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2140497E-04 (-0.3636583E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0617302 magnetization
Broyden mixing:
rms(total) = 0.21305E-03 rms(broyden)= 0.21297E-03
rms(prec ) = 0.27280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0267
7.9059 4.8656 2.7684 2.7684 2.0911 1.8076 0.9838 0.9838 1.1879 1.1879
1.0986 1.0986 0.9175 0.9175 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3036.48788688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80515952
PAW double counting = 5887.78006553 -5826.32767046
entropy T*S EENTRO = 0.01474445
eigenvalues EBANDS = -566.79632793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35848167 eV
energy without entropy = -91.37322612 energy(sigma->0) = -91.36339648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.5020428E-05 (-0.9197492E-07)
number of electron 49.9999988 magnetization
augmentation part 2.0617302 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.01828290
-Hartree energ DENC = -3036.48864936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80522730
PAW double counting = 5887.82625156 -5826.37386580
entropy T*S EENTRO = 0.01474534
eigenvalues EBANDS = -566.79562983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35848669 eV
energy without entropy = -91.37323203 energy(sigma->0) = -91.36340180
--------------------------------------------------------------------------------------------------------
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 -79.7154 3 -79.7103 4 -79.7516 5 -93.1374
6 -93.1488 7 -93.1530 8 -93.1707 9 -39.6804 10 -39.6435
11 -39.6978 12 -39.6549 13 -39.6786 14 -39.6861 15 -40.4990
16 -39.6989 17 -39.6810 18 -40.5037
E-fermi : -5.7268 XC(G=0): -2.5998 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3186 2.00000
2 -23.7974 2.00000
3 -23.7904 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
13.683 -16.765 -0.038 -0.020 0.002 0.048 0.025 -0.003
-16.765 20.572 0.048 0.025 -0.003 -0.061 -0.032 0.004
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-0.020 0.025 0.013 -10.255 0.065 -0.018 12.669 -0.087
0.002 -0.003 -0.038 0.065 -10.348 0.050 -0.087 12.793
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0.025 -0.032 -0.018 12.669 -0.087 0.024 -15.569 0.117
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total augmentation occupancy for first ion, spin component: 1
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0.133 0.124 2.262 -0.030 0.074 0.276 -0.019 0.051
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-0.004 -0.002 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 106.08593 1220.36482 -257.43457 -43.85445 -49.40984 -737.90944
Hartree 808.99389 1673.49092 554.00306 -36.98887 -30.27940 -476.33867
E(xc) -204.58284 -204.01352 -204.74982 0.03066 -0.11053 -0.67411
Local -1494.67816 -3452.85759 -883.63155 82.40525 75.22576 1188.20424
n-local 14.89253 14.25953 14.91632 -0.40900 0.29424 1.01207
augment 7.64166 6.98076 7.91613 0.01639 0.07633 0.79935
Kinetic 751.05864 731.56790 758.35036 -1.18798 4.09699 24.73003
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0552943 -2.6741203 -3.0970180 0.0119964 -0.1064361 -0.1765202
in kB -4.8951233 -4.2844149 -4.9619721 0.0192204 -0.1705295 -0.2828166
external PRESSURE = -4.7138367 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.351E+02 0.183E+03 0.583E+02 0.361E+02 -.199E+03 -.663E+02 -.917E+00 0.156E+02 0.800E+01 0.450E-04 0.165E-03 0.249E-03
-.124E+03 -.445E+02 0.167E+03 0.127E+03 0.462E+02 -.186E+03 -.343E+01 -.157E+01 0.189E+02 0.183E-03 0.201E-03 -.435E-03
0.798E+02 0.588E+02 -.191E+03 -.770E+02 -.648E+02 0.210E+03 -.272E+01 0.591E+01 -.196E+02 -.724E-04 -.540E-04 0.595E-03
0.888E+02 -.156E+03 0.159E+02 -.101E+03 0.165E+03 -.240E+02 0.121E+02 -.927E+01 0.807E+01 -.873E-04 0.258E-03 0.436E-04
0.113E+03 0.140E+03 -.192E+02 -.116E+03 -.142E+03 0.190E+02 0.247E+01 0.237E+01 0.325E+00 -.658E-03 0.350E-03 0.801E-03
-.167E+03 0.800E+02 0.395E+02 0.170E+03 -.812E+02 -.395E+02 -.333E+01 0.109E+01 -.355E-01 0.506E-03 0.724E-03 -.320E-03
0.107E+03 -.920E+02 -.130E+03 -.109E+03 0.935E+02 0.133E+03 0.178E+01 -.146E+01 -.224E+01 0.152E-03 -.365E-03 0.423E-04
-.759E+02 -.154E+03 0.580E+02 0.777E+02 0.157E+03 -.586E+02 -.181E+01 -.311E+01 0.621E+00 -.198E-04 -.259E-03 -.540E-04
0.884E+01 0.411E+02 -.307E+02 -.879E+01 -.436E+02 0.326E+02 -.440E-01 0.257E+01 -.193E+01 -.516E-04 -.459E-04 0.705E-04
0.455E+02 0.155E+02 0.266E+02 -.479E+02 -.156E+02 -.285E+02 0.245E+01 0.593E-01 0.200E+01 -.706E-04 0.401E-05 0.282E-04
-.294E+02 0.261E+02 0.393E+02 0.305E+02 -.276E+02 -.419E+02 -.116E+01 0.151E+01 0.260E+01 0.520E-04 -.869E-06 -.786E-04
-.454E+02 0.820E+01 -.283E+02 0.475E+02 -.812E+01 0.306E+02 -.208E+01 -.729E-01 -.235E+01 0.640E-04 0.418E-04 0.455E-04
0.509E+02 -.163E+02 -.858E+01 -.540E+02 0.169E+02 0.828E+01 0.311E+01 -.605E+00 0.305E+00 -.161E-04 -.115E-04 0.487E-04
-.583E+01 -.240E+02 -.485E+02 0.702E+01 0.252E+02 0.512E+02 -.119E+01 -.120E+01 -.270E+01 0.918E-05 0.102E-04 0.439E-04
0.136E+01 -.133E+02 0.234E+02 0.851E+00 0.168E+02 -.272E+02 -.205E+01 -.323E+01 0.354E+01 0.213E-04 -.283E-04 0.376E-04
0.273E+01 -.324E+02 0.423E+02 -.351E+01 0.341E+02 -.448E+02 0.792E+00 -.173E+01 0.261E+01 0.179E-04 0.247E-04 -.343E-04
-.393E+02 -.326E+02 -.186E+02 0.415E+02 0.340E+02 0.204E+02 -.221E+01 -.143E+01 -.173E+01 -.178E-04 0.335E-05 0.437E-05
0.203E+02 0.433E+01 -.773E+01 -.225E+02 -.785E+01 0.115E+02 0.207E+01 0.327E+01 -.352E+01 0.483E-04 0.138E-04 0.161E-04
-----------------------------------------------------------------------------------------------
-.385E+01 -.868E+01 -.129E+02 -.533E-13 -.187E-13 0.195E-13 0.384E+01 0.867E+01 0.129E+02 0.106E-03 0.103E-02 0.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71800 2.16984 4.93934 0.103889 -0.004961 -0.028888
5.67155 4.52242 4.00532 -0.011688 0.076519 0.017047
3.23388 3.49677 6.78168 0.037672 -0.116733 -0.056347
3.73979 5.78607 5.42538 0.072748 0.026245 -0.047694
3.33976 2.15517 5.82654 -0.078847 0.044436 0.074073
6.05618 2.98669 4.44531 -0.048041 -0.064694 0.008078
2.99148 5.12115 6.72813 -0.037833 0.053277 0.034248
5.10043 5.97864 4.51765 -0.041947 -0.045539 0.022604
3.35947 0.96821 6.71918 0.007290 0.026371 0.000731
2.18403 2.13001 4.88667 -0.001738 -0.020557 0.002313
6.59436 2.29084 3.25065 0.002747 0.005243 -0.003687
7.04477 3.02548 5.56224 -0.014260 0.005618 -0.015436
1.53816 5.40432 6.58704 0.002514 0.008925 0.000715
3.55056 5.68531 7.98689 0.002893 0.009943 -0.028923
3.19277 9.02060 4.24681 0.161097 0.281536 -0.292684
4.73870 6.77260 3.31641 0.013248 -0.037078 0.018279
6.14574 6.65100 5.33926 0.004662 0.003003 0.011728
2.90122 8.56005 4.74608 -0.174406 -0.251554 0.283843
-----------------------------------------------------------------------------------
total drift: -0.015894 -0.003186 0.019142
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3584866864 eV
energy without entropy= -91.3732320274 energy(sigma->0) = -91.36340180
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.217
2 1.236 2.972 0.005 4.214
3 1.238 2.969 0.005 4.212
4 1.235 2.975 0.005 4.215
5 0.672 0.955 0.305 1.933
6 0.671 0.956 0.306 1.933
7 0.673 0.957 0.307 1.936
8 0.672 0.953 0.303 1.928
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 0.153
15 0.159 0.001 0.000 0.161
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.573
User time (sec): 157.777
System time (sec): 0.796
Elapsed time (sec): 158.789
Maximum memory used (kb): 882516.
Average memory used (kb): N/A
Minor page faults: 124639
Major page faults: 0
Voluntary context switches: 3333