./iterations/neb0_image07_iter120_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 02:04:38
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 0.470 0.226 0.491- 5 1.64 6 1.65
2 0.569 0.465 0.407- 8 1.63 6 1.64
3 0.323 0.353 0.679- 7 1.65 5 1.65
4 0.366 0.579 0.537- 7 1.64 8 1.66
5 0.331 0.222 0.578- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.604 0.310 0.447- 11 1.47 12 1.49 2 1.64 1 1.65
7 0.298 0.515 0.672- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.504 0.609 0.450- 16 1.50 17 1.50 2 1.63 4 1.66
9 0.329 0.099 0.662- 5 1.49
10 0.214 0.226 0.484- 5 1.50
11 0.657 0.246 0.326- 6 1.47
12 0.701 0.315 0.560- 6 1.49
13 0.152 0.542 0.664- 7 1.48
14 0.358 0.574 0.794- 7 1.49
15 0.348 0.834 0.438- 18 0.75
16 0.476 0.679 0.321- 8 1.50
17 0.597 0.691 0.534- 8 1.50
18 0.313 0.789 0.486- 15 0.75
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)
0.469966660 0.225506730 0.490909930
0.568888460 0.464958800 0.406941950
0.322522600 0.352780880 0.679073100
0.366324160 0.578791040 0.537022940
0.330776970 0.222304880 0.578173990
0.604235500 0.309979260 0.447249870
0.297516940 0.515236040 0.672211680
0.504124530 0.608672340 0.450092760
0.328851270 0.099099680 0.661937280
0.214283050 0.225549270 0.484175170
0.657385340 0.245751330 0.325664950
0.700666420 0.315001770 0.560269870
0.151876130 0.541839140 0.664019090
0.358186950 0.574237250 0.794383170
0.348388650 0.833998040 0.437701410
0.475676910 0.679208400 0.321304240
0.597404650 0.690852020 0.534071940
0.313010910 0.788751040 0.485854610
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)
0.46996666 0.22550673 0.49090993
0.56888846 0.46495880 0.40694195
0.32252260 0.35278088 0.67907310
0.36632416 0.57879104 0.53702294
0.33077697 0.22230488 0.57817399
0.60423550 0.30997926 0.44724987
0.29751694 0.51523604 0.67221168
0.50412453 0.60867234 0.45009276
0.32885127 0.09909968 0.66193728
0.21428305 0.22554927 0.48417517
0.65738534 0.24575133 0.32566495
0.70066642 0.31500177 0.56026987
0.15187613 0.54183914 0.66401909
0.35818695 0.57423725 0.79438317
0.34838865 0.83399804 0.43770141
0.47567691 0.67920840 0.32130424
0.59740465 0.69085202 0.53407194
0.31301091 0.78875104 0.48585461
position of ions in cartesian coordinates (Angst):
4.69966660 2.25506730 4.90909930
5.68888460 4.64958800 4.06941950
3.22522600 3.52780880 6.79073100
3.66324160 5.78791040 5.37022940
3.30776970 2.22304880 5.78173990
6.04235500 3.09979260 4.47249870
2.97516940 5.15236040 6.72211680
5.04124530 6.08672340 4.50092760
3.28851270 0.99099680 6.61937280
2.14283050 2.25549270 4.84175170
6.57385340 2.45751330 3.25664950
7.00666420 3.15001770 5.60269870
1.51876130 5.41839140 6.64019090
3.58186950 5.74237250 7.94383170
3.48388650 8.33998040 4.37701410
4.75676910 6.79208400 3.21304240
5.97404650 6.90852020 5.34071940
3.13010910 7.88751040 4.85854610
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4060 (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) : 0.3762702E+03 (-0.1427777E+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 = 1104.21289941
-Hartree energ DENC = -2895.26627010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26307879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00616524
eigenvalues EBANDS = -265.65815419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.27020666 eV
energy without entropy = 376.27637190 energy(sigma->0) = 376.27226174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3729533E+03 (-0.3605228E+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 = 1104.21289941
-Hartree energ DENC = -2895.26627010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26307879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00592958
eigenvalues EBANDS = -638.62356228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31689339 eV
energy without entropy = 3.31096381 energy(sigma->0) = 3.31491687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9968131E+02 (-0.9934720E+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 = 1104.21289941
-Hartree energ DENC = -2895.26627010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26307879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01528709
eigenvalues EBANDS = -738.31423294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36441975 eV
energy without entropy = -96.37970684 energy(sigma->0) = -96.36951545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4631068E+01 (-0.4619489E+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 = 1104.21289941
-Hartree energ DENC = -2895.26627010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26307879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01968696
eigenvalues EBANDS = -742.94970114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99548809 eV
energy without entropy = -101.01517505 energy(sigma->0) = -101.00205041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9361996E-01 (-0.9358006E-01)
number of electron 49.9999988 magnetization
augmentation part 2.6984844 magnetization
Broyden mixing:
rms(total) = 0.22650E+01 rms(broyden)= 0.22642E+01
rms(prec ) = 0.27669E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -2895.26627010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26307879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01934231
eigenvalues EBANDS = -743.04297645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08910805 eV
energy without entropy = -101.10845036 energy(sigma->0) = -101.09555549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8606423E+01 (-0.3068916E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1325014 magnetization
Broyden mixing:
rms(total) = 0.11864E+01 rms(broyden)= 0.11860E+01
rms(prec ) = 0.13184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
1.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -2997.00458126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04147746
PAW double counting = 3151.22645330 -3089.61176284
entropy T*S EENTRO = 0.02129253
eigenvalues EBANDS = -638.00361480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.48268500 eV
energy without entropy = -92.50397754 energy(sigma->0) = -92.48978251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8586140E+00 (-0.1677512E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0447339 magnetization
Broyden mixing:
rms(total) = 0.48046E+00 rms(broyden)= 0.48039E+00
rms(prec ) = 0.58498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1158 1.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3023.63910197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20360867
PAW double counting = 4863.17267137 -4801.68574563
entropy T*S EENTRO = 0.01827023
eigenvalues EBANDS = -612.54182429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62407102 eV
energy without entropy = -91.64234125 energy(sigma->0) = -91.63016109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3784870E+00 (-0.5555573E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0640784 magnetization
Broyden mixing:
rms(total) = 0.16335E+00 rms(broyden)= 0.16334E+00
rms(prec ) = 0.22316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.1872 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3039.29294268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48958149
PAW double counting = 5622.00234487 -5560.52411969
entropy T*S EENTRO = 0.01595817
eigenvalues EBANDS = -597.78445683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24558405 eV
energy without entropy = -91.26154222 energy(sigma->0) = -91.25090344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8357553E-01 (-0.1313188E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0660693 magnetization
Broyden mixing:
rms(total) = 0.42516E-01 rms(broyden)= 0.42496E-01
rms(prec ) = 0.86165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5957
2.4731 1.0957 1.0957 1.7185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3055.18238857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48721449
PAW double counting = 5921.21844181 -5859.79366503
entropy T*S EENTRO = 0.01581540
eigenvalues EBANDS = -582.75547723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16200851 eV
energy without entropy = -91.17782391 energy(sigma->0) = -91.16728031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9445634E-02 (-0.4736158E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0554781 magnetization
Broyden mixing:
rms(total) = 0.30841E-01 rms(broyden)= 0.30828E-01
rms(prec ) = 0.53397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
2.4910 2.4910 0.9499 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3065.53832953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89574806
PAW double counting = 5936.11340053 -5874.70342660
entropy T*S EENTRO = 0.01617452
eigenvalues EBANDS = -572.78418046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15256288 eV
energy without entropy = -91.16873740 energy(sigma->0) = -91.15795439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5113115E-02 (-0.1455500E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0635103 magnetization
Broyden mixing:
rms(total) = 0.16196E-01 rms(broyden)= 0.16187E-01
rms(prec ) = 0.30725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6600
2.8057 2.1977 1.7474 0.9306 1.1393 1.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3066.54552615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78123174
PAW double counting = 5843.67261851 -5782.21234462
entropy T*S EENTRO = 0.01610260
eigenvalues EBANDS = -571.71780868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15767600 eV
energy without entropy = -91.17377859 energy(sigma->0) = -91.16304353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2621968E-02 (-0.3029368E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0645170 magnetization
Broyden mixing:
rms(total) = 0.14450E-01 rms(broyden)= 0.14449E-01
rms(prec ) = 0.22359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7951
3.6558 2.6541 1.8838 0.9747 1.0918 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3069.34243850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87248320
PAW double counting = 5862.68246339 -5801.21883163
entropy T*S EENTRO = 0.01609937
eigenvalues EBANDS = -569.01812440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16029796 eV
energy without entropy = -91.17639733 energy(sigma->0) = -91.16566442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4054742E-02 (-0.3454550E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0594808 magnetization
Broyden mixing:
rms(total) = 0.62737E-02 rms(broyden)= 0.62651E-02
rms(prec ) = 0.10159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8190
4.3030 2.4304 2.3651 1.1957 1.0198 1.0198 1.1091 1.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3071.33968857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91239412
PAW double counting = 5875.18716099 -5813.73033191
entropy T*S EENTRO = 0.01615300
eigenvalues EBANDS = -567.05809095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16435271 eV
energy without entropy = -91.18050571 energy(sigma->0) = -91.16973704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2398040E-02 (-0.4888985E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0593945 magnetization
Broyden mixing:
rms(total) = 0.55233E-02 rms(broyden)= 0.55227E-02
rms(prec ) = 0.77593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9712
5.6292 2.7301 2.4912 1.5546 0.9232 1.1077 1.1077 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3071.92737815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92590120
PAW double counting = 5881.96133999 -5820.50436431
entropy T*S EENTRO = 0.01615510
eigenvalues EBANDS = -566.48645518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16675075 eV
energy without entropy = -91.18290584 energy(sigma->0) = -91.17213578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2526175E-02 (-0.3629336E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0602049 magnetization
Broyden mixing:
rms(total) = 0.27347E-02 rms(broyden)= 0.27339E-02
rms(prec ) = 0.39025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9761
6.3066 2.7891 2.4055 1.9840 1.1148 1.1148 0.9399 0.9399 1.0833 1.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3072.06345966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91906559
PAW double counting = 5876.16622611 -5814.70947731
entropy T*S EENTRO = 0.01616296
eigenvalues EBANDS = -566.34584522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16927692 eV
energy without entropy = -91.18543988 energy(sigma->0) = -91.17466457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8398306E-03 (-0.2242412E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0614862 magnetization
Broyden mixing:
rms(total) = 0.24031E-02 rms(broyden)= 0.24016E-02
rms(prec ) = 0.31729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0382
6.6653 3.2136 2.5646 2.0000 1.1760 1.1760 1.4237 1.1645 1.1645 0.9358
0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3071.85470583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90341350
PAW double counting = 5869.13153444 -5807.67208310
entropy T*S EENTRO = 0.01613791
eigenvalues EBANDS = -566.54246428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17011675 eV
energy without entropy = -91.18625466 energy(sigma->0) = -91.17549606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.5631156E-03 (-0.8438425E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0610788 magnetization
Broyden mixing:
rms(total) = 0.10651E-02 rms(broyden)= 0.10644E-02
rms(prec ) = 0.13976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0367
7.0685 3.5929 2.6017 2.2965 1.7762 1.1133 1.1133 1.0978 1.0978 0.8956
0.8956 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3071.88222139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90478506
PAW double counting = 5872.34682086 -5810.88824429
entropy T*S EENTRO = 0.01612168
eigenvalues EBANDS = -566.51599239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17067987 eV
energy without entropy = -91.18680154 energy(sigma->0) = -91.17605376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1480532E-03 (-0.1634958E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0609453 magnetization
Broyden mixing:
rms(total) = 0.67784E-03 rms(broyden)= 0.67774E-03
rms(prec ) = 0.88508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0510
7.4687 3.9636 2.6254 2.3432 1.7901 1.1341 1.1341 1.1248 1.1248 1.0569
1.0569 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3071.87100502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90459835
PAW double counting = 5872.68857400 -5811.23017130
entropy T*S EENTRO = 0.01612835
eigenvalues EBANDS = -566.52700292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17082792 eV
energy without entropy = -91.18695627 energy(sigma->0) = -91.17620404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5709218E-04 (-0.1138350E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0608081 magnetization
Broyden mixing:
rms(total) = 0.25108E-03 rms(broyden)= 0.25046E-03
rms(prec ) = 0.36361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0355
7.6581 4.2010 2.5889 2.5889 1.5979 1.5979 1.1442 1.1442 1.1470 1.1470
0.9302 0.9302 0.9109 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3071.87275416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90497486
PAW double counting = 5872.65511097 -5811.19689174
entropy T*S EENTRO = 0.01613959
eigenvalues EBANDS = -566.52551513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17088501 eV
energy without entropy = -91.18702460 energy(sigma->0) = -91.17626487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.4438091E-04 (-0.5035093E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0608314 magnetization
Broyden mixing:
rms(total) = 0.28782E-03 rms(broyden)= 0.28777E-03
rms(prec ) = 0.37183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0486
7.8263 4.6509 2.6256 2.6256 1.8913 1.8913 1.1001 1.1001 1.1119 1.1119
1.0563 1.0563 0.9437 0.9437 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3071.85841026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90428807
PAW double counting = 5872.64462691 -5811.18630060
entropy T*S EENTRO = 0.01613933
eigenvalues EBANDS = -566.53932345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17092939 eV
energy without entropy = -91.18706872 energy(sigma->0) = -91.17630917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1553381E-04 (-0.1890090E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0608166 magnetization
Broyden mixing:
rms(total) = 0.16257E-03 rms(broyden)= 0.16256E-03
rms(prec ) = 0.20377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0558
7.9128 4.8755 2.7654 2.6627 2.0001 2.0001 1.1781 1.1781 1.1669 1.1669
1.1235 1.1235 0.9260 0.9260 0.9434 0.9434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3071.86829498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90494620
PAW double counting = 5873.10888102 -5811.65064221
entropy T*S EENTRO = 0.01613636
eigenvalues EBANDS = -566.53002194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17094493 eV
energy without entropy = -91.18708129 energy(sigma->0) = -91.17632371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.6057824E-05 (-0.2308649E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0608166 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.21289941
-Hartree energ DENC = -3071.87511594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90533864
PAW double counting = 5873.21706162 -5811.75890735
entropy T*S EENTRO = 0.01613297
eigenvalues EBANDS = -566.52351154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17095098 eV
energy without entropy = -91.18708396 energy(sigma->0) = -91.17632864
--------------------------------------------------------------------------------------------------------
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 -79.7099 2 -79.6911 3 -79.6922 4 -79.7250 5 -93.1595
6 -93.1231 7 -93.1508 8 -93.1905 9 -39.6807 10 -39.6199
11 -39.7159 12 -39.6947 13 -39.7041 14 -39.7207 15 -40.3925
16 -39.6157 17 -39.6822 18 -40.4858
E-fermi : -5.7405 XC(G=0): -2.5808 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3222 2.00000
2 -23.8008 2.00000
3 -23.7727 2.00000
4 -23.2303 2.00000
5 -14.2844 2.00000
6 -13.0843 2.00000
7 -13.0068 2.00000
8 -11.0548 2.00000
9 -10.4119 2.00000
10 -9.7874 2.00000
11 -9.5756 2.00000
12 -9.2446 2.00000
13 -9.1628 2.00000
14 -8.8802 2.00000
15 -8.6339 2.00000
16 -8.5185 2.00000
17 -8.0875 2.00000
18 -7.6204 2.00000
19 -7.6059 2.00000
20 -7.1595 2.00000
21 -6.9748 2.00000
22 -6.7466 2.00000
23 -6.2058 2.00485
24 -6.1718 2.00933
25 -5.9024 1.98495
26 0.1743 0.00000
27 0.3469 0.00000
28 0.4446 0.00000
29 0.5856 0.00000
30 0.8179 0.00000
31 1.3258 0.00000
32 1.4263 0.00000
33 1.5052 0.00000
34 1.5414 0.00000
35 1.7542 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3226 2.00000
2 -23.8012 2.00000
3 -23.7732 2.00000
4 -23.2308 2.00000
5 -14.2846 2.00000
6 -13.0848 2.00000
7 -13.0070 2.00000
8 -11.0554 2.00000
9 -10.4108 2.00000
10 -9.7880 2.00000
11 -9.5766 2.00000
12 -9.2453 2.00000
13 -9.1640 2.00000
14 -8.8803 2.00000
15 -8.6342 2.00000
16 -8.5191 2.00000
17 -8.0880 2.00000
18 -7.6216 2.00000
19 -7.6065 2.00000
20 -7.1605 2.00000
21 -6.9757 2.00000
22 -6.7478 2.00000
23 -6.2070 2.00473
24 -6.1680 2.01001
25 -5.9089 2.00008
26 0.2818 0.00000
27 0.3682 0.00000
28 0.4937 0.00000
29 0.6572 0.00000
30 0.7977 0.00000
31 0.9557 0.00000
32 1.3836 0.00000
33 1.5276 0.00000
34 1.6231 0.00000
35 1.7323 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3227 2.00000
2 -23.8012 2.00000
3 -23.7732 2.00000
4 -23.2308 2.00000
5 -14.2837 2.00000
6 -13.0871 2.00000
7 -13.0072 2.00000
8 -11.0531 2.00000
9 -10.3834 2.00000
10 -9.8149 2.00000
11 -9.5999 2.00000
12 -9.2730 2.00000
13 -9.1623 2.00000
14 -8.8722 2.00000
15 -8.5622 2.00000
16 -8.5181 2.00000
17 -8.1188 2.00000
18 -7.6212 2.00000
19 -7.5953 2.00000
20 -7.1609 2.00000
21 -6.9718 2.00000
22 -6.7649 2.00000
23 -6.2163 2.00391
24 -6.1728 2.00917
25 -5.8962 1.96871
26 0.2454 0.00000
27 0.4251 0.00000
28 0.4846 0.00000
29 0.6292 0.00000
30 0.9132 0.00000
31 1.1483 0.00000
32 1.2750 0.00000
33 1.5454 0.00000
34 1.6150 0.00000
35 1.7066 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3227 2.00000
2 -23.8013 2.00000
3 -23.7731 2.00000
4 -23.2309 2.00000
5 -14.2846 2.00000
6 -13.0847 2.00000
7 -13.0070 2.00000
8 -11.0553 2.00000
9 -10.4119 2.00000
10 -9.7880 2.00000
11 -9.5761 2.00000
12 -9.2450 2.00000
13 -9.1638 2.00000
14 -8.8806 2.00000
15 -8.6343 2.00000
16 -8.5181 2.00000
17 -8.0887 2.00000
18 -7.6215 2.00000
19 -7.6065 2.00000
20 -7.1609 2.00000
21 -6.9737 2.00000
22 -6.7475 2.00000
23 -6.2076 2.00468
24 -6.1723 2.00925
25 -5.9046 1.99013
26 0.2524 0.00000
27 0.4070 0.00000
28 0.5408 0.00000
29 0.5892 0.00000
30 0.7716 0.00000
31 0.8650 0.00000
32 1.3411 0.00000
33 1.5604 0.00000
34 1.6680 0.00000
35 1.7839 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3227 2.00000
2 -23.8012 2.00000
3 -23.7731 2.00000
4 -23.2308 2.00000
5 -14.2837 2.00000
6 -13.0873 2.00000
7 -13.0072 2.00000
8 -11.0530 2.00000
9 -10.3819 2.00000
10 -9.8146 2.00000
11 -9.6008 2.00000
12 -9.2732 2.00000
13 -9.1630 2.00000
14 -8.8717 2.00000
15 -8.5623 2.00000
16 -8.5178 2.00000
17 -8.1188 2.00000
18 -7.6213 2.00000
19 -7.5955 2.00000
20 -7.1612 2.00000
21 -6.9722 2.00000
22 -6.7648 2.00000
23 -6.2169 2.00386
24 -6.1681 2.00998
25 -5.9020 1.98386
26 0.3098 0.00000
27 0.5173 0.00000
28 0.5592 0.00000
29 0.6867 0.00000
30 0.9188 0.00000
31 0.9651 0.00000
32 1.3011 0.00000
33 1.4187 0.00000
34 1.4800 0.00000
35 1.6545 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3226 2.00000
2 -23.8013 2.00000
3 -23.7732 2.00000
4 -23.2308 2.00000
5 -14.2837 2.00000
6 -13.0872 2.00000
7 -13.0071 2.00000
8 -11.0531 2.00000
9 -10.3830 2.00000
10 -9.8149 2.00000
11 -9.5999 2.00000
12 -9.2730 2.00000
13 -9.1630 2.00000
14 -8.8723 2.00000
15 -8.5621 2.00000
16 -8.5173 2.00000
17 -8.1194 2.00000
18 -7.6211 2.00000
19 -7.5953 2.00000
20 -7.1611 2.00000
21 -6.9703 2.00000
22 -6.7649 2.00000
23 -6.2170 2.00385
24 -6.1725 2.00922
25 -5.8976 1.97240
26 0.3211 0.00000
27 0.3938 0.00000
28 0.5620 0.00000
29 0.6936 0.00000
30 0.9398 0.00000
31 1.0093 0.00000
32 1.2557 0.00000
33 1.4122 0.00000
34 1.5196 0.00000
35 1.6738 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3226 2.00000
2 -23.8011 2.00000
3 -23.7732 2.00000
4 -23.2309 2.00000
5 -14.2846 2.00000
6 -13.0848 2.00000
7 -13.0070 2.00000
8 -11.0555 2.00000
9 -10.4106 2.00000
10 -9.7881 2.00000
11 -9.5766 2.00000
12 -9.2452 2.00000
13 -9.1647 2.00000
14 -8.8801 2.00000
15 -8.6340 2.00000
16 -8.5180 2.00000
17 -8.0886 2.00000
18 -7.6217 2.00000
19 -7.6066 2.00000
20 -7.1609 2.00000
21 -6.9743 2.00000
22 -6.7475 2.00000
23 -6.2078 2.00466
24 -6.1677 2.01006
25 -5.9102 2.00282
26 0.2639 0.00000
27 0.4197 0.00000
28 0.5415 0.00000
29 0.7237 0.00000
30 0.8616 0.00000
31 1.0288 0.00000
32 1.1850 0.00000
33 1.3706 0.00000
34 1.5903 0.00000
35 1.7054 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3222 2.00000
2 -23.8008 2.00000
3 -23.7728 2.00000
4 -23.2304 2.00000
5 -14.2836 2.00000
6 -13.0871 2.00000
7 -13.0070 2.00000
8 -11.0526 2.00000
9 -10.3814 2.00000
10 -9.8143 2.00000
11 -9.6005 2.00000
12 -9.2728 2.00000
13 -9.1633 2.00000
14 -8.8714 2.00000
15 -8.5617 2.00000
16 -8.5166 2.00000
17 -8.1190 2.00000
18 -7.6207 2.00000
19 -7.5948 2.00000
20 -7.1606 2.00000
21 -6.9704 2.00000
22 -6.7641 2.00000
23 -6.2173 2.00383
24 -6.1675 2.01010
25 -5.9027 1.98558
26 0.3293 0.00000
27 0.4780 0.00000
28 0.5778 0.00000
29 0.7326 0.00000
30 1.0066 0.00000
31 1.2072 0.00000
32 1.2175 0.00000
33 1.3256 0.00000
34 1.5134 0.00000
35 1.5830 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.039 -0.022 0.003 0.048 0.027 -0.003
-16.767 20.574 0.049 0.028 -0.004 -0.062 -0.035 0.004
-0.039 0.049 -10.252 0.013 -0.040 12.664 -0.017 0.053
-0.022 0.028 0.013 -10.255 0.061 -0.017 12.668 -0.082
0.003 -0.004 -0.040 0.061 -10.352 0.053 -0.082 12.798
0.048 -0.062 12.664 -0.017 0.053 -15.564 0.023 -0.072
0.027 -0.035 -0.017 12.668 -0.082 0.023 -15.569 0.110
-0.003 0.004 0.053 -0.082 12.798 -0.072 0.110 -15.744
total augmentation occupancy for first ion, spin component: 1
3.011 0.574 0.135 0.073 -0.010 0.054 0.029 -0.004
0.574 0.139 0.126 0.070 -0.009 0.025 0.014 -0.002
0.135 0.126 2.262 -0.028 0.077 0.278 -0.018 0.054
0.073 0.070 -0.028 2.290 -0.121 -0.018 0.285 -0.084
-0.010 -0.009 0.077 -0.121 2.465 0.054 -0.084 0.415
0.054 0.025 0.278 -0.018 0.054 0.038 -0.005 0.015
0.029 0.014 -0.018 0.285 -0.084 -0.005 0.041 -0.023
-0.004 -0.002 0.054 -0.084 0.415 0.015 -0.023 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 132.20857 1235.78930 -263.78707 -57.14636 -79.94174 -731.36243
Hartree 833.92027 1682.95092 554.98816 -49.94325 -53.78459 -475.96160
E(xc) -204.59406 -204.00046 -204.85133 -0.02218 -0.15314 -0.66231
Local -1544.52540 -3478.14124 -879.23882 108.78921 129.08877 1182.52656
n-local 14.17094 14.76461 15.22162 0.25870 0.71246 0.75309
augment 7.67400 6.93207 7.88856 -0.09547 0.07042 0.75504
Kinetic 750.67480 732.50903 758.66227 -3.28897 4.11917 23.94600
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9378251 -1.6627177 -3.5835581 -1.4483171 0.1113549 -0.0056473
in kB -4.7069167 -2.6639685 -5.7414956 -2.3204608 0.1784102 -0.0090479
external PRESSURE = -4.3707936 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.187E+03 0.652E+02 0.354E+02 -.203E+03 -.741E+02 -.111E+01 0.158E+02 0.888E+01 -.181E-04 -.557E-03 -.202E-03
-.139E+03 -.453E+02 0.154E+03 0.145E+03 0.469E+02 -.172E+03 -.552E+01 -.174E+01 0.172E+02 -.271E-05 0.169E-03 -.311E-03
0.763E+02 0.658E+02 -.198E+03 -.729E+02 -.724E+02 0.219E+03 -.332E+01 0.644E+01 -.207E+02 -.110E-03 0.750E-04 -.126E-03
0.100E+03 -.138E+03 0.229E+02 -.113E+03 0.144E+03 -.327E+02 0.130E+02 -.631E+01 0.967E+01 -.324E-03 0.375E-03 -.225E-03
0.115E+03 0.144E+03 -.117E+02 -.118E+03 -.146E+03 0.115E+02 0.256E+01 0.211E+01 0.225E+00 0.579E-03 -.262E-03 -.547E-03
-.167E+03 0.818E+02 0.362E+02 0.170E+03 -.826E+02 -.366E+02 -.350E+01 0.841E+00 0.331E+00 -.656E-03 -.138E-03 0.399E-04
0.104E+03 -.910E+02 -.135E+03 -.106E+03 0.925E+02 0.137E+03 0.184E+01 -.152E+01 -.237E+01 0.237E-03 0.638E-03 -.631E-03
-.722E+02 -.158E+03 0.585E+02 0.743E+02 0.161E+03 -.598E+02 -.227E+01 -.224E+01 0.125E+01 -.640E-03 -.358E-03 0.281E-03
0.103E+02 0.420E+02 -.278E+02 -.103E+02 -.445E+02 0.295E+02 0.489E-01 0.264E+01 -.179E+01 0.409E-05 -.592E-04 -.595E-05
0.453E+02 0.154E+02 0.272E+02 -.476E+02 -.153E+02 -.291E+02 0.243E+01 -.575E-01 0.195E+01 0.693E-05 -.142E-04 -.169E-04
-.298E+02 0.254E+02 0.404E+02 0.311E+02 -.270E+02 -.432E+02 -.116E+01 0.141E+01 0.272E+01 -.117E-04 -.347E-04 -.377E-04
-.453E+02 0.822E+01 -.294E+02 0.474E+02 -.822E+01 0.319E+02 -.206E+01 -.133E+00 -.241E+01 0.176E-04 -.638E-05 0.376E-04
0.513E+02 -.157E+02 -.108E+02 -.545E+02 0.163E+02 0.106E+02 0.316E+01 -.566E+00 0.176E+00 -.837E-05 0.200E-04 0.103E-04
-.724E+01 -.246E+02 -.486E+02 0.857E+01 0.259E+02 0.512E+02 -.130E+01 -.126E+01 -.263E+01 0.537E-05 0.479E-04 0.304E-04
0.760E+00 -.291E+02 0.224E+02 0.152E+01 0.324E+02 -.258E+02 -.235E+01 -.308E+01 0.328E+01 0.314E-05 -.197E-04 0.524E-04
0.751E+00 -.302E+02 0.450E+02 -.140E+01 0.315E+02 -.475E+02 0.566E+00 -.148E+01 0.274E+01 -.157E-04 0.170E-04 -.167E-04
-.365E+02 -.350E+02 -.186E+02 0.384E+02 0.365E+02 0.203E+02 -.192E+01 -.173E+01 -.172E+01 -.317E-04 0.224E-04 0.148E-04
0.258E+02 -.148E+02 -.608E+01 -.284E+02 0.119E+02 0.936E+01 0.246E+01 0.310E+01 -.327E+01 0.433E-04 -.397E-04 0.320E-04
-----------------------------------------------------------------------------------------------
-.160E+01 -.122E+02 -.136E+02 -.142E-13 -.888E-13 0.426E-13 0.161E+01 0.122E+02 0.136E+02 -.922E-03 -.126E-03 -.162E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69967 2.25507 4.90910 0.028154 0.031358 0.039176
5.68888 4.64959 4.06942 0.157725 -0.067460 0.000628
3.22523 3.52781 6.79073 0.032736 -0.141477 -0.044775
3.66324 5.78791 5.37023 0.178283 -0.038602 -0.054002
3.30777 2.22305 5.78174 -0.109074 0.007218 0.033652
6.04236 3.09979 4.47250 -0.133360 0.037023 0.002916
2.97517 5.15236 6.72212 0.024049 -0.015177 -0.053721
5.04125 6.08672 4.50093 -0.169134 0.124942 -0.041915
3.28851 0.99100 6.61937 0.044228 0.090823 -0.034834
2.14283 2.25549 4.84175 0.124683 -0.006518 0.037054
6.57385 2.45751 3.25665 0.138177 -0.123869 -0.080006
7.00666 3.15002 5.60270 0.049242 -0.129424 0.053297
1.51876 5.41839 6.64019 -0.070642 0.047858 -0.013081
3.58187 5.74237 7.94383 0.027430 0.019698 0.001887
3.48389 8.33998 4.37701 -0.079672 0.277706 -0.034025
4.75677 6.79208 3.21304 -0.087971 -0.133101 0.233958
5.97405 6.90852 5.34072 -0.059078 -0.187580 -0.052334
3.13011 7.88751 4.85855 -0.095777 0.206581 0.006124
-----------------------------------------------------------------------------------
total drift: 0.009393 -0.002188 -0.005754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1709509841 eV
energy without entropy= -91.1870839587 energy(sigma->0) = -91.17632864
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.214
2 1.236 2.981 0.005 4.221
3 1.238 2.967 0.005 4.210
4 1.235 2.973 0.005 4.213
5 0.671 0.951 0.301 1.924
6 0.673 0.959 0.308 1.941
7 0.673 0.958 0.306 1.938
8 0.671 0.948 0.302 1.921
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.200
User time (sec): 156.320
System time (sec): 0.880
Elapsed time (sec): 157.610
Maximum memory used (kb): 892008.
Average memory used (kb): N/A
Minor page faults: 153487
Major page faults: 0
Voluntary context switches: 4216