./iterations/neb0_image07_iter195_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:35:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.235 0.495- 5 1.64 6 1.64
2 0.598 0.463 0.421- 8 1.64 6 1.64
3 0.306 0.349 0.679- 7 1.65 5 1.65
4 0.353 0.546 0.505- 7 1.65 8 1.65
5 0.333 0.220 0.580- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.302 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.654- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.591 0.436- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.345 0.099 0.665- 5 1.48
10 0.222 0.211 0.482- 5 1.49
11 0.663 0.235 0.327- 6 1.49
12 0.713 0.287 0.562- 6 1.49
13 0.147 0.549 0.654- 7 1.49
14 0.368 0.582 0.760- 7 1.49
15 0.345 0.909 0.498- 18 0.76
16 0.467 0.642 0.300- 8 1.48
17 0.559 0.692 0.525- 8 1.49
18 0.316 0.850 0.537- 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)
0.472524700 0.235218190 0.495280060
0.598238530 0.463255810 0.421124760
0.306100960 0.348710500 0.679114700
0.352747340 0.545504060 0.504987830
0.333173730 0.219506670 0.579699580
0.615466960 0.302463400 0.450977900
0.290992520 0.510550070 0.653759120
0.495602860 0.590760900 0.436090590
0.344945960 0.099285120 0.665485280
0.221598400 0.210517880 0.481604950
0.662816040 0.235282210 0.327149660
0.712713770 0.287285210 0.562450930
0.147412360 0.549328610 0.653813080
0.368331930 0.581829270 0.759756550
0.345075670 0.908954110 0.498345920
0.467162880 0.641578240 0.299710750
0.558784010 0.692053400 0.524976130
0.316397340 0.850434180 0.536730040
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)
0.47252470 0.23521819 0.49528006
0.59823853 0.46325581 0.42112476
0.30610096 0.34871050 0.67911470
0.35274734 0.54550406 0.50498783
0.33317373 0.21950667 0.57969958
0.61546696 0.30246340 0.45097790
0.29099252 0.51055007 0.65375912
0.49560286 0.59076090 0.43609059
0.34494596 0.09928512 0.66548528
0.22159840 0.21051788 0.48160495
0.66281604 0.23528221 0.32714966
0.71271377 0.28728521 0.56245093
0.14741236 0.54932861 0.65381308
0.36833193 0.58182927 0.75975655
0.34507567 0.90895411 0.49834592
0.46716288 0.64157824 0.29971075
0.55878401 0.69205340 0.52497613
0.31639734 0.85043418 0.53673004
position of ions in cartesian coordinates (Angst):
4.72524700 2.35218190 4.95280060
5.98238530 4.63255810 4.21124760
3.06100960 3.48710500 6.79114700
3.52747340 5.45504060 5.04987830
3.33173730 2.19506670 5.79699580
6.15466960 3.02463400 4.50977900
2.90992520 5.10550070 6.53759120
4.95602860 5.90760900 4.36090590
3.44945960 0.99285120 6.65485280
2.21598400 2.10517880 4.81604950
6.62816040 2.35282210 3.27149660
7.12713770 2.87285210 5.62450930
1.47412360 5.49328610 6.53813080
3.68331930 5.81829270 7.59756550
3.45075670 9.08954110 4.98345920
4.67162880 6.41578240 2.99710750
5.58784010 6.92053400 5.24976130
3.16397340 8.50434180 5.36730040
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3713798E+03 (-0.1432316E+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 = 1106.35278626
-Hartree energ DENC = -2897.67295909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17076337
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00118477
eigenvalues EBANDS = -270.19438568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.37983808 eV
energy without entropy = 371.38102285 energy(sigma->0) = 371.38023301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3679414E+03 (-0.3554711E+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 = 1106.35278626
-Hartree energ DENC = -2897.67295909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17076337
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00937007
eigenvalues EBANDS = -638.14634667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43843193 eV
energy without entropy = 3.42906187 energy(sigma->0) = 3.43530858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9979797E+02 (-0.9947725E+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 = 1106.35278626
-Hartree energ DENC = -2897.67295909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17076337
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01524094
eigenvalues EBANDS = -737.95018594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.35953647 eV
energy without entropy = -96.37477741 energy(sigma->0) = -96.36461678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4720146E+01 (-0.4708048E+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 = 1106.35278626
-Hartree energ DENC = -2897.67295909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17076337
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01993491
eigenvalues EBANDS = -742.67502632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07968287 eV
energy without entropy = -101.09961779 energy(sigma->0) = -101.08632785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9691831E-01 (-0.9686043E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6916875 magnetization
Broyden mixing:
rms(total) = 0.22648E+01 rms(broyden)= 0.22639E+01
rms(prec ) = 0.27660E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -2897.67295909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17076337
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01961809
eigenvalues EBANDS = -742.77162781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17660119 eV
energy without entropy = -101.19621928 energy(sigma->0) = -101.18314055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8603346E+01 (-0.3058390E+01)
number of electron 49.9999953 magnetization
augmentation part 2.1255114 magnetization
Broyden mixing:
rms(total) = 0.11862E+01 rms(broyden)= 0.11858E+01
rms(prec ) = 0.13179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
1.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -2999.08642584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97089273
PAW double counting = 3153.72516005 -3092.10347170
entropy T*S EENTRO = 0.02112294
eigenvalues EBANDS = -638.08847060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57325497 eV
energy without entropy = -92.59437791 energy(sigma->0) = -92.58029595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8479265E+00 (-0.1735002E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0386742 magnetization
Broyden mixing:
rms(total) = 0.47948E+00 rms(broyden)= 0.47942E+00
rms(prec ) = 0.58280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1168 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3025.67200813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14171104
PAW double counting = 4867.87000419 -4806.37341504
entropy T*S EENTRO = 0.01898310
eigenvalues EBANDS = -612.69854112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72532850 eV
energy without entropy = -91.74431160 energy(sigma->0) = -91.73165620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3707945E+00 (-0.5329579E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0585144 magnetization
Broyden mixing:
rms(total) = 0.16265E+00 rms(broyden)= 0.16264E+00
rms(prec ) = 0.22158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1943 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3041.14916729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42265975
PAW double counting = 5635.25125361 -5573.76336493
entropy T*S EENTRO = 0.01640945
eigenvalues EBANDS = -598.12026206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35453402 eV
energy without entropy = -91.37094347 energy(sigma->0) = -91.36000384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8130527E-01 (-0.1300980E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0605656 magnetization
Broyden mixing:
rms(total) = 0.41903E-01 rms(broyden)= 0.41882E-01
rms(prec ) = 0.84764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
2.4261 1.0988 1.0988 1.6311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3056.88028357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41847072
PAW double counting = 5935.02001634 -5873.58666944
entropy T*S EENTRO = 0.01574578
eigenvalues EBANDS = -583.24844603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27322875 eV
energy without entropy = -91.28897453 energy(sigma->0) = -91.27847734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8648311E-02 (-0.4103950E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0504311 magnetization
Broyden mixing:
rms(total) = 0.29284E-01 rms(broyden)= 0.29273E-01
rms(prec ) = 0.52795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
2.4999 2.4999 0.9580 1.1664 1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3066.44144853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79340605
PAW double counting = 5950.96800199 -5889.54837303
entropy T*S EENTRO = 0.01618731
eigenvalues EBANDS = -574.04029168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26458044 eV
energy without entropy = -91.28076775 energy(sigma->0) = -91.26997621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4359548E-02 (-0.1207725E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0572639 magnetization
Broyden mixing:
rms(total) = 0.14576E-01 rms(broyden)= 0.14568E-01
rms(prec ) = 0.29839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
2.7350 2.0368 1.6243 0.9628 1.1692 1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3068.12747380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71638840
PAW double counting = 5869.35370268 -5807.88837563
entropy T*S EENTRO = 0.01647412
eigenvalues EBANDS = -572.32759321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26893999 eV
energy without entropy = -91.28541411 energy(sigma->0) = -91.27443136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2661459E-02 (-0.2370650E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0563639 magnetization
Broyden mixing:
rms(total) = 0.90293E-02 rms(broyden)= 0.90286E-02
rms(prec ) = 0.18833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7942
3.6422 2.5491 2.0663 1.1547 1.1547 0.9537 1.0387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3070.87346348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81748499
PAW double counting = 5892.81282784 -5831.34883329
entropy T*S EENTRO = 0.01631300
eigenvalues EBANDS = -569.68386795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27160145 eV
energy without entropy = -91.28791444 energy(sigma->0) = -91.27703911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.4077645E-02 (-0.1771953E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0553644 magnetization
Broyden mixing:
rms(total) = 0.54483E-02 rms(broyden)= 0.54458E-02
rms(prec ) = 0.97986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
3.6963 2.3083 2.3083 0.9386 1.1273 1.1273 1.1165 1.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3072.73224677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83070952
PAW double counting = 5887.13188750 -5825.66267455
entropy T*S EENTRO = 0.01626360
eigenvalues EBANDS = -567.84755584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27567909 eV
energy without entropy = -91.29194269 energy(sigma->0) = -91.28110029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2269777E-02 (-0.5098543E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0560038 magnetization
Broyden mixing:
rms(total) = 0.34344E-02 rms(broyden)= 0.34326E-02
rms(prec ) = 0.65587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8357
4.9634 2.4515 2.4515 0.9179 1.0192 1.2089 1.2089 1.1499 1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3073.02347828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83007561
PAW double counting = 5888.87750319 -5827.40877446
entropy T*S EENTRO = 0.01651898
eigenvalues EBANDS = -567.55773137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27794887 eV
energy without entropy = -91.29446785 energy(sigma->0) = -91.28345520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2213138E-02 (-0.3749994E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0549944 magnetization
Broyden mixing:
rms(total) = 0.29693E-02 rms(broyden)= 0.29677E-02
rms(prec ) = 0.46197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
5.8302 2.7515 2.1650 1.9548 1.1228 1.1228 0.9311 0.9311 0.9983 0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3073.47182967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83888889
PAW double counting = 5894.80796275 -5833.34312660
entropy T*S EENTRO = 0.01655305
eigenvalues EBANDS = -567.11654788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28016201 eV
energy without entropy = -91.29671505 energy(sigma->0) = -91.28567969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1127605E-02 (-0.1142165E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0550259 magnetization
Broyden mixing:
rms(total) = 0.14753E-02 rms(broyden)= 0.14748E-02
rms(prec ) = 0.25191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0203
6.8851 3.1874 2.5357 2.0072 1.2017 0.9629 0.9629 1.1688 1.1688 1.0717
1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3073.45407367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83083320
PAW double counting = 5892.03203348 -5830.56648018
entropy T*S EENTRO = 0.01648772
eigenvalues EBANDS = -567.12802762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28128961 eV
energy without entropy = -91.29777733 energy(sigma->0) = -91.28678552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.8594078E-03 (-0.1502050E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0554919 magnetization
Broyden mixing:
rms(total) = 0.15189E-02 rms(broyden)= 0.15178E-02
rms(prec ) = 0.20179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0133
7.0932 3.4842 2.5759 2.0812 1.6860 1.0571 1.0571 1.1504 1.1504 0.9543
0.9543 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3073.39651560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82658730
PAW double counting = 5891.19360333 -5829.72654116
entropy T*S EENTRO = 0.01642577
eigenvalues EBANDS = -567.18364611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28214902 eV
energy without entropy = -91.29857479 energy(sigma->0) = -91.28762427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2177616E-03 (-0.3588736E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0552818 magnetization
Broyden mixing:
rms(total) = 0.63880E-03 rms(broyden)= 0.63835E-03
rms(prec ) = 0.83231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9510
7.1441 3.5973 2.4387 2.4387 1.6601 1.1075 1.1075 1.1330 1.1330 1.0197
1.0197 0.9243 0.6400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3073.39671219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82675863
PAW double counting = 5890.71909069 -5829.25222927
entropy T*S EENTRO = 0.01649397
eigenvalues EBANDS = -567.18370606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28236678 eV
energy without entropy = -91.29886075 energy(sigma->0) = -91.28786477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6450268E-04 (-0.1961956E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0552757 magnetization
Broyden mixing:
rms(total) = 0.63829E-03 rms(broyden)= 0.63787E-03
rms(prec ) = 0.83704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
7.4742 4.0079 2.5439 2.3547 1.7146 0.9317 0.9888 0.9888 1.1226 1.1226
1.0914 1.0914 1.0118 1.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3073.37928960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82571859
PAW double counting = 5890.19982819 -5828.73277314
entropy T*S EENTRO = 0.01651237
eigenvalues EBANDS = -567.20036514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28243128 eV
energy without entropy = -91.29894365 energy(sigma->0) = -91.28793541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4338122E-04 (-0.4678024E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0552485 magnetization
Broyden mixing:
rms(total) = 0.36677E-03 rms(broyden)= 0.36667E-03
rms(prec ) = 0.49624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9800
7.6514 4.5144 2.5972 2.5972 1.9329 1.1178 1.1178 1.1586 1.1586 0.9664
0.9664 1.0606 1.0606 0.9256 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3073.37852538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82597212
PAW double counting = 5890.61884076 -5829.15189205
entropy T*S EENTRO = 0.01648939
eigenvalues EBANDS = -567.20129696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28247466 eV
energy without entropy = -91.29896406 energy(sigma->0) = -91.28797113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.3012800E-04 (-0.8316297E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0552807 magnetization
Broyden mixing:
rms(total) = 0.27606E-03 rms(broyden)= 0.27562E-03
rms(prec ) = 0.35825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9643
7.7923 4.7394 2.8325 2.4848 1.9336 1.0365 1.0365 1.1267 1.1267 1.3191
1.1622 1.1622 0.9919 0.9919 0.9236 0.7694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3073.37591580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82599387
PAW double counting = 5890.55041340 -5829.08333170
entropy T*S EENTRO = 0.01646539
eigenvalues EBANDS = -567.20406740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28250479 eV
energy without entropy = -91.29897018 energy(sigma->0) = -91.28799325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8999024E-05 (-0.1884300E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0552807 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35278626
-Hartree energ DENC = -3073.38021720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82633143
PAW double counting = 5890.71752658 -5829.25059339
entropy T*S EENTRO = 0.01648147
eigenvalues EBANDS = -567.19998014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28251379 eV
energy without entropy = -91.29899526 energy(sigma->0) = -91.28800761
--------------------------------------------------------------------------------------------------------
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 -79.7366 2 -79.7042 3 -79.6606 4 -79.7631 5 -93.1172
6 -93.1650 7 -93.1701 8 -93.1553 9 -39.6764 10 -39.6369
11 -39.7127 12 -39.6427 13 -39.7483 14 -39.7405 15 -40.5405
16 -39.7402 17 -39.6765 18 -40.5368
E-fermi : -5.7242 XC(G=0): -2.5751 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3589 2.00000
2 -23.8199 2.00000
3 -23.7808 2.00000
4 -23.2556 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
13.690 -16.775 -0.025 -0.020 -0.001 0.032 0.025 0.002
-16.775 20.585 0.032 0.025 0.002 -0.040 -0.032 -0.002
-0.025 0.032 -10.247 0.013 -0.040 12.658 -0.017 0.053
-0.020 0.025 0.013 -10.257 0.063 -0.017 12.672 -0.084
-0.001 0.002 -0.040 0.063 -10.364 0.053 -0.084 12.814
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0.025 -0.032 -0.017 12.672 -0.084 0.023 -15.573 0.113
0.002 -0.002 0.053 -0.084 12.814 -0.072 0.113 -15.765
total augmentation occupancy for first ion, spin component: 1
3.027 0.583 0.088 0.069 0.003 0.035 0.028 0.001
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0.001 0.001 0.054 -0.085 0.429 0.016 -0.024 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 335.51430 1127.15066 -356.31429 -64.73675 -132.55023 -705.37468
Hartree 988.68207 1605.64608 479.05113 -49.19906 -87.29188 -457.21045
E(xc) -204.45897 -204.06419 -204.84475 0.05802 -0.16990 -0.62984
Local -1898.99560 -3294.26189 -712.77891 115.68365 213.30186 1138.61127
n-local 14.95899 14.87310 15.71262 -1.08715 0.80207 0.82088
augment 7.39931 7.01122 7.87793 0.08216 0.08260 0.76287
Kinetic 746.42152 734.06677 760.67745 -0.79673 5.61676 22.97592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9453162 -2.0451959 -3.0857696 0.0041423 -0.2087206 -0.0440402
in kB -4.7189188 -3.2767666 -4.9439501 0.0066367 -0.3344074 -0.0705602
external PRESSURE = -4.3132118 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.174E+03 0.603E+02 0.352E+02 -.184E+03 -.684E+02 0.715E+00 0.102E+02 0.799E+01 -.220E-03 -.716E-03 -.152E-03
-.188E+03 -.683E+02 0.107E+03 0.204E+03 0.747E+02 -.116E+03 -.165E+02 -.644E+01 0.871E+01 0.230E-03 0.467E-04 -.257E-03
0.984E+02 0.605E+02 -.211E+03 -.100E+03 -.675E+02 0.235E+03 0.192E+01 0.685E+01 -.234E+02 0.363E-04 -.346E-04 0.104E-04
0.127E+03 -.121E+03 0.814E+02 -.143E+03 0.119E+03 -.968E+02 0.156E+02 0.183E+01 0.153E+02 -.394E-03 0.165E-03 0.336E-04
0.103E+03 0.150E+03 -.154E+02 -.106E+03 -.153E+03 0.153E+02 0.228E+01 0.276E+01 0.226E+00 0.401E-03 -.333E-03 -.330E-03
-.164E+03 0.923E+02 0.393E+02 0.167E+03 -.939E+02 -.391E+02 -.319E+01 0.157E+01 -.113E+00 -.392E-03 -.164E-03 0.721E-05
0.100E+03 -.112E+03 -.128E+03 -.101E+03 0.114E+03 0.130E+03 0.851E+00 -.178E+01 -.165E+01 -.162E-05 0.449E-03 -.886E-04
-.500E+02 -.162E+03 0.750E+02 0.507E+02 0.165E+03 -.755E+02 -.667E+00 -.321E+01 0.534E+00 -.167E-03 0.471E-04 0.333E-04
0.551E+01 0.418E+02 -.303E+02 -.529E+01 -.444E+02 0.322E+02 -.269E+00 0.263E+01 -.187E+01 0.648E-05 -.129E-03 0.176E-04
0.439E+02 0.193E+02 0.287E+02 -.463E+02 -.195E+02 -.308E+02 0.237E+01 0.180E+00 0.209E+01 -.268E-04 -.363E-04 -.301E-04
-.274E+02 0.266E+02 0.405E+02 0.283E+02 -.280E+02 -.432E+02 -.102E+01 0.145E+01 0.267E+01 0.264E-04 -.917E-04 -.109E-03
-.434E+02 0.135E+02 -.291E+02 0.455E+02 -.138E+02 0.315E+02 -.208E+01 0.315E+00 -.238E+01 0.611E-04 -.203E-04 0.853E-04
0.491E+02 -.200E+02 -.119E+02 -.521E+02 0.208E+02 0.119E+02 0.309E+01 -.831E+00 0.312E-02 -.408E-04 0.413E-04 0.581E-04
-.114E+02 -.292E+02 -.456E+02 0.130E+02 0.307E+02 0.478E+02 -.163E+01 -.149E+01 -.224E+01 0.876E-05 0.103E-03 0.705E-04
-.963E+00 -.136E+02 0.140E+02 0.278E+01 0.172E+02 -.165E+02 -.189E+01 -.384E+01 0.252E+01 0.657E-04 0.231E-04 0.213E-04
0.363E+01 -.275E+02 0.480E+02 -.429E+01 0.287E+02 -.510E+02 0.612E+00 -.109E+01 0.297E+01 -.764E-05 0.898E-04 -.103E-03
-.278E+02 -.410E+02 -.185E+02 0.292E+02 0.432E+02 0.203E+02 -.134E+01 -.216E+01 -.190E+01 -.384E-04 0.124E-03 0.430E-04
0.167E+02 0.570E+01 -.106E+02 -.185E+02 -.938E+01 0.130E+02 0.190E+01 0.383E+01 -.253E+01 0.518E-04 0.201E-05 0.529E-04
-----------------------------------------------------------------------------------------------
-.754E+00 -.108E+02 -.694E+01 0.604E-13 0.338E-13 0.160E-13 0.759E+00 0.108E+02 0.694E+01 -.400E-03 -.433E-03 -.637E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72525 2.35218 4.95280 0.148092 -0.026320 -0.105163
5.98239 4.63256 4.21125 -0.079951 -0.060573 0.014008
3.06101 3.48711 6.79115 0.044496 -0.089791 -0.011039
3.52747 5.45504 5.04988 0.011120 0.147708 -0.054765
3.33174 2.19507 5.79700 -0.056893 0.036501 0.100799
6.15467 3.02463 4.50978 -0.041749 0.014072 0.077288
2.90993 5.10550 6.53759 -0.014290 0.037528 0.038437
4.95603 5.90761 4.36091 0.053335 0.016344 0.016110
3.44946 0.99285 6.65485 -0.051959 0.006516 0.054744
2.21598 2.10518 4.81605 -0.003692 -0.072663 -0.009858
6.62816 2.35282 3.27150 -0.034454 0.013640 -0.000956
7.12714 2.87285 5.62451 0.040902 -0.032026 0.017961
1.47412 5.49329 6.53813 0.021159 -0.017153 0.003601
3.68332 5.81829 7.59757 -0.045654 -0.024977 -0.040704
3.45076 9.08954 4.98346 -0.072397 -0.178606 0.077328
4.67163 6.41578 2.99711 -0.042790 0.061865 0.001803
5.58784 6.92053 5.24976 0.071555 0.024597 -0.059394
3.16397 8.50434 5.36730 0.053170 0.143337 -0.120200
-----------------------------------------------------------------------------------
total drift: 0.004312 0.006879 -0.003323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2825137907 eV
energy without entropy= -91.2989952616 energy(sigma->0) = -91.28800761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.221
2 1.236 2.973 0.005 4.214
3 1.240 2.963 0.006 4.209
4 1.239 2.966 0.005 4.211
5 0.673 0.957 0.306 1.936
6 0.671 0.954 0.308 1.933
7 0.675 0.959 0.302 1.937
8 0.674 0.956 0.304 1.935
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.151 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 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.785
User time (sec): 158.893
System time (sec): 0.892
Elapsed time (sec): 159.924
Maximum memory used (kb): 886644.
Average memory used (kb): N/A
Minor page faults: 174128
Major page faults: 0
Voluntary context switches: 3896