./iterations/neb0_image05_iter226_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:02:41
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 0.474 0.252 0.492- 6 1.64 5 1.65
2 0.572 0.503 0.510- 8 1.65 6 1.65
3 0.271 0.366 0.631- 5 1.64 7 1.64
4 0.169 0.604 0.531- 18 1.04 7 1.67
5 0.326 0.229 0.559- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.347 0.471- 12 1.48 11 1.49 1 1.64 2 1.65
7 0.236 0.523 0.661- 14 1.48 13 1.50 3 1.64 4 1.67
8 0.573 0.657 0.450- 15 1.51 17 1.51 16 1.51 2 1.65
9 0.338 0.123 0.661- 5 1.48
10 0.230 0.182 0.455- 5 1.49
11 0.647 0.339 0.327- 6 1.49
12 0.713 0.296 0.560- 6 1.48
13 0.137 0.524 0.774- 7 1.50
14 0.363 0.594 0.688- 7 1.48
15 0.499 0.740 0.551- 8 1.51
16 0.496 0.657 0.320- 8 1.51
17 0.713 0.707 0.425- 8 1.51
18 0.246 0.628 0.465- 4 1.04
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)
0.474481340 0.252247580 0.491610630
0.571924980 0.503447500 0.510244550
0.271076100 0.366009690 0.631340750
0.168830310 0.603671330 0.530683740
0.325894380 0.229453040 0.559393140
0.606283340 0.346950860 0.470662220
0.235770500 0.523307440 0.661324620
0.573349250 0.656739300 0.449539980
0.338110300 0.122581240 0.661332440
0.230037600 0.182489120 0.454907640
0.646614950 0.339208450 0.327259290
0.712990420 0.295834810 0.560056110
0.136728820 0.524342610 0.773617270
0.363309910 0.594233410 0.688030990
0.499208450 0.739901210 0.551226800
0.495851500 0.656557500 0.319674670
0.713456980 0.707348210 0.425159760
0.246166880 0.628194740 0.464993580
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)
0.47448134 0.25224758 0.49161063
0.57192498 0.50344750 0.51024455
0.27107610 0.36600969 0.63134075
0.16883031 0.60367133 0.53068374
0.32589438 0.22945304 0.55939314
0.60628334 0.34695086 0.47066222
0.23577050 0.52330744 0.66132462
0.57334925 0.65673930 0.44953998
0.33811030 0.12258124 0.66133244
0.23003760 0.18248912 0.45490764
0.64661495 0.33920845 0.32725929
0.71299042 0.29583481 0.56005611
0.13672882 0.52434261 0.77361727
0.36330991 0.59423341 0.68803099
0.49920845 0.73990121 0.55122680
0.49585150 0.65655750 0.31967467
0.71345698 0.70734821 0.42515976
0.24616688 0.62819474 0.46499358
position of ions in cartesian coordinates (Angst):
4.74481340 2.52247580 4.91610630
5.71924980 5.03447500 5.10244550
2.71076100 3.66009690 6.31340750
1.68830310 6.03671330 5.30683740
3.25894380 2.29453040 5.59393140
6.06283340 3.46950860 4.70662220
2.35770500 5.23307440 6.61324620
5.73349250 6.56739300 4.49539980
3.38110300 1.22581240 6.61332440
2.30037600 1.82489120 4.54907640
6.46614950 3.39208450 3.27259290
7.12990420 2.95834810 5.60056110
1.36728820 5.24342610 7.73617270
3.63309910 5.94233410 6.88030990
4.99208450 7.39901210 5.51226800
4.95851500 6.56557500 3.19674670
7.13456980 7.07348210 4.25159760
2.46166880 6.28194740 4.64993580
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654119E+03 (-0.1427932E+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 = 899.73600074
-Hartree energ DENC = -2699.05421425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71277480
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00888224
eigenvalues EBANDS = -267.71635698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.41190454 eV
energy without entropy = 365.40302229 energy(sigma->0) = 365.40894379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3625180E+03 (-0.3491939E+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 = 899.73600074
-Hartree energ DENC = -2699.05421425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71277480
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00248626
eigenvalues EBANDS = -630.22797604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.89388949 eV
energy without entropy = 2.89140324 energy(sigma->0) = 2.89306074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9821221E+02 (-0.9786448E+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 = 899.73600074
-Hartree energ DENC = -2699.05421425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71277480
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01899692
eigenvalues EBANDS = -728.45670143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.31832524 eV
energy without entropy = -95.33732216 energy(sigma->0) = -95.32465755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4422826E+01 (-0.4412004E+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 = 899.73600074
-Hartree energ DENC = -2699.05421425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71277480
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02532413
eigenvalues EBANDS = -732.88585437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.74115097 eV
energy without entropy = -99.76647510 energy(sigma->0) = -99.74959234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8938448E-01 (-0.8933927E-01)
number of electron 50.0000048 magnetization
augmentation part 2.6461652 magnetization
Broyden mixing:
rms(total) = 0.21949E+01 rms(broyden)= 0.21938E+01
rms(prec ) = 0.27024E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2699.05421425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71277480
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02492828
eigenvalues EBANDS = -732.97484300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.83053544 eV
energy without entropy = -99.85546372 energy(sigma->0) = -99.83884487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8415485E+01 (-0.3052375E+01)
number of electron 50.0000038 magnetization
augmentation part 2.0784475 magnetization
Broyden mixing:
rms(total) = 0.11583E+01 rms(broyden)= 0.11579E+01
rms(prec ) = 0.12909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
1.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2800.25209393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.37029719
PAW double counting = 3077.83342851 -3016.19659082
entropy T*S EENTRO = 0.03481543
eigenvalues EBANDS = -628.57605857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41505027 eV
energy without entropy = -91.44986570 energy(sigma->0) = -91.42665541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7980656E+00 (-0.1697630E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0006122 magnetization
Broyden mixing:
rms(total) = 0.48128E+00 rms(broyden)= 0.48122E+00
rms(prec ) = 0.58713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
1.1203 1.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2824.76209982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.34487555
PAW double counting = 4637.91911212 -4576.35208165
entropy T*S EENTRO = 0.03132204
eigenvalues EBANDS = -605.16926483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61698466 eV
energy without entropy = -90.64830670 energy(sigma->0) = -90.62742534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3753589E+00 (-0.5481569E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0223399 magnetization
Broyden mixing:
rms(total) = 0.16548E+00 rms(broyden)= 0.16546E+00
rms(prec ) = 0.22642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.2013 1.0968 1.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2840.06324690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.59150012
PAW double counting = 5355.00126907 -5293.43703127
entropy T*S EENTRO = 0.02782225
eigenvalues EBANDS = -590.73309097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24162577 eV
energy without entropy = -90.26944802 energy(sigma->0) = -90.25089985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8363695E-01 (-0.1319516E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0248283 magnetization
Broyden mixing:
rms(total) = 0.44779E-01 rms(broyden)= 0.44752E-01
rms(prec ) = 0.86683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
2.3315 1.1076 1.1076 1.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2855.72903509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58975026
PAW double counting = 5653.51789979 -5592.01070134
entropy T*S EENTRO = 0.02594423
eigenvalues EBANDS = -575.92299860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15798882 eV
energy without entropy = -90.18393305 energy(sigma->0) = -90.16663689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6551539E-02 (-0.3814860E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0147495 magnetization
Broyden mixing:
rms(total) = 0.31480E-01 rms(broyden)= 0.31460E-01
rms(prec ) = 0.56983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
2.1306 2.1306 1.0832 1.0832 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2863.26822778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90527505
PAW double counting = 5682.03893174 -5620.54266361
entropy T*S EENTRO = 0.02707170
eigenvalues EBANDS = -568.68297631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15143728 eV
energy without entropy = -90.17850898 energy(sigma->0) = -90.16046118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1899145E-02 (-0.4912086E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0150889 magnetization
Broyden mixing:
rms(total) = 0.17995E-01 rms(broyden)= 0.17990E-01
rms(prec ) = 0.39110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
2.3167 2.3167 1.1366 1.1366 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2864.94097301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91403794
PAW double counting = 5649.03240713 -5587.51473518
entropy T*S EENTRO = 0.02615891
eigenvalues EBANDS = -567.04138415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15333642 eV
energy without entropy = -90.17949533 energy(sigma->0) = -90.16205606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3061971E-02 (-0.7820725E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0214505 magnetization
Broyden mixing:
rms(total) = 0.12728E-01 rms(broyden)= 0.12714E-01
rms(prec ) = 0.26697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
2.5733 2.5733 0.9703 1.0506 1.0506 0.9973 0.9973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2866.80075144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93886295
PAW double counting = 5627.98062526 -5566.44224887
entropy T*S EENTRO = 0.02576185
eigenvalues EBANDS = -565.22980008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15639839 eV
energy without entropy = -90.18216024 energy(sigma->0) = -90.16498568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.2271367E-02 (-0.1667620E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0197404 magnetization
Broyden mixing:
rms(total) = 0.83509E-02 rms(broyden)= 0.83493E-02
rms(prec ) = 0.17511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5655
3.2197 2.5115 1.8227 0.9031 1.0224 1.0224 1.0109 1.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2868.71258858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98405891
PAW double counting = 5622.73742226 -5561.19910886
entropy T*S EENTRO = 0.02598108
eigenvalues EBANDS = -563.36558650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15866976 eV
energy without entropy = -90.18465084 energy(sigma->0) = -90.16733012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4015212E-02 (-0.1550004E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0182286 magnetization
Broyden mixing:
rms(total) = 0.45754E-02 rms(broyden)= 0.45707E-02
rms(prec ) = 0.90907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
4.5265 2.6869 2.1673 1.1090 1.1090 0.9699 0.9699 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2870.32998907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00827784
PAW double counting = 5629.60356589 -5568.06263766
entropy T*S EENTRO = 0.02574113
eigenvalues EBANDS = -561.77879503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16268497 eV
energy without entropy = -90.18842610 energy(sigma->0) = -90.17126535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2621988E-02 (-0.3421246E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0176411 magnetization
Broyden mixing:
rms(total) = 0.43738E-02 rms(broyden)= 0.43716E-02
rms(prec ) = 0.65987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
4.9931 2.5937 2.3787 1.0100 1.0100 1.1345 1.1345 1.0749 0.8867 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2870.83774302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00862369
PAW double counting = 5628.21158358 -5566.67247309
entropy T*S EENTRO = 0.02592391
eigenvalues EBANDS = -561.27237396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16530696 eV
energy without entropy = -90.19123087 energy(sigma->0) = -90.17394826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1712416E-02 (-0.2983309E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0181926 magnetization
Broyden mixing:
rms(total) = 0.19716E-02 rms(broyden)= 0.19685E-02
rms(prec ) = 0.34747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7961
5.9659 2.8034 2.3162 1.8597 0.9983 0.9983 1.0797 1.0797 0.9432 0.8561
0.8561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2870.99762379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00726984
PAW double counting = 5626.63232413 -5565.09216743
entropy T*S EENTRO = 0.02576233
eigenvalues EBANDS = -561.11373639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16701938 eV
energy without entropy = -90.19278171 energy(sigma->0) = -90.17560682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9020480E-03 (-0.1758029E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0189277 magnetization
Broyden mixing:
rms(total) = 0.26312E-02 rms(broyden)= 0.26304E-02
rms(prec ) = 0.34975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7948
6.5283 2.9784 2.4072 1.9946 0.9745 0.9745 1.1036 1.1036 0.9874 0.8473
0.8189 0.8189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2870.88408121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99604039
PAW double counting = 5623.03713352 -5561.49527529
entropy T*S EENTRO = 0.02580632
eigenvalues EBANDS = -561.21869708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16792142 eV
energy without entropy = -90.19372775 energy(sigma->0) = -90.17652353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2640339E-03 (-0.2241403E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0188800 magnetization
Broyden mixing:
rms(total) = 0.17388E-02 rms(broyden)= 0.17386E-02
rms(prec ) = 0.22965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8465
6.9398 3.2865 2.5383 2.1393 1.0595 1.0595 1.2665 1.0383 1.0383 0.9989
0.9136 0.8630 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2870.92074263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99709478
PAW double counting = 5624.57793460 -5563.03619220
entropy T*S EENTRO = 0.02583977
eigenvalues EBANDS = -561.18327172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16818546 eV
energy without entropy = -90.19402523 energy(sigma->0) = -90.17679871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3076118E-03 (-0.9680197E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0183029 magnetization
Broyden mixing:
rms(total) = 0.79153E-03 rms(broyden)= 0.78954E-03
rms(prec ) = 0.10826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8736
7.4371 3.7715 2.4445 2.4445 1.5181 1.0343 1.0343 0.9265 0.9265 0.9996
0.9996 0.9321 0.9321 0.8298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2870.95780926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99933421
PAW double counting = 5627.34284233 -5565.80153902
entropy T*S EENTRO = 0.02586693
eigenvalues EBANDS = -561.14834019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16849307 eV
energy without entropy = -90.19436000 energy(sigma->0) = -90.17711538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7530131E-04 (-0.7873355E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0183511 magnetization
Broyden mixing:
rms(total) = 0.48552E-03 rms(broyden)= 0.48546E-03
rms(prec ) = 0.65128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9140
7.5307 4.2999 2.7104 2.4678 1.8787 1.1209 1.1209 1.0826 1.0826 0.9739
0.9739 0.8604 0.8604 0.9171 0.8292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2870.92084420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99733247
PAW double counting = 5626.63389274 -5565.09226979
entropy T*S EENTRO = 0.02586421
eigenvalues EBANDS = -561.18369573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16856837 eV
energy without entropy = -90.19443258 energy(sigma->0) = -90.17718977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.4537372E-04 (-0.1394280E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0184395 magnetization
Broyden mixing:
rms(total) = 0.28817E-03 rms(broyden)= 0.28763E-03
rms(prec ) = 0.37766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
7.6220 4.4173 2.6883 2.4510 1.9607 1.0786 1.0786 1.1232 1.1232 0.9354
0.9354 1.0048 0.8403 0.8403 0.8267 0.8267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2870.91371910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99736576
PAW double counting = 5626.22031551 -5564.67871186
entropy T*S EENTRO = 0.02586301
eigenvalues EBANDS = -561.19087899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16861374 eV
energy without entropy = -90.19447675 energy(sigma->0) = -90.17723475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4461143E-05 (-0.1610972E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0184395 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.73600074
-Hartree energ DENC = -2870.92362338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99789748
PAW double counting = 5626.33822852 -5564.79682503
entropy T*S EENTRO = 0.02586360
eigenvalues EBANDS = -561.18131133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16861821 eV
energy without entropy = -90.19448180 energy(sigma->0) = -90.17723941
--------------------------------------------------------------------------------------------------------
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 -79.8068 2 -79.7970 3 -79.6233 4 -79.3928 5 -93.1809
6 -93.2315 7 -92.8223 8 -92.9528 9 -39.6739 10 -39.7006
11 -39.7848 12 -39.7806 13 -39.5158 14 -39.2825 15 -39.7840
16 -39.8106 17 -39.8779 18 -43.0907
E-fermi : -5.7976 XC(G=0): -2.6441 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1997 2.00000
2 -23.8190 2.00000
3 -23.5605 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 657.52781 976.89585 -734.68966 -61.20664 -67.62082 -395.64648
Hartree 1320.20295 1412.41835 138.30658 -44.70718 -38.01500 -264.13145
E(xc) -203.63031 -203.11546 -203.96104 -0.03056 -0.06446 -0.39012
Local -2556.49759 -2948.00989 6.60850 105.61782 100.89235 642.73710
n-local 17.43911 16.88532 17.25168 0.85630 -1.28403 -0.91570
augment 7.06171 6.75393 7.50857 -0.12224 0.42276 0.97395
Kinetic 744.98327 727.02026 756.76493 -0.93556 5.62332 19.21469
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3799891 -3.6185743 -4.6773795 -0.5280652 -0.0458788 1.8419768
in kB -8.6196966 -5.7975977 -7.4939913 -0.8460541 -0.0735060 2.9511735
external PRESSURE = -7.3037619 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
-----------------------------------------------------------------------------------------------
-.491E+02 0.168E+03 0.759E+02 0.517E+02 -.183E+03 -.846E+02 -.283E+01 0.145E+02 0.863E+01 -.530E-04 -.247E-03 0.790E-04
-.863E+02 -.704E+02 -.442E+02 0.793E+02 0.705E+02 0.640E+02 0.721E+01 -.487E+00 -.200E+02 0.957E-04 0.459E-04 0.132E-04
0.941E+02 0.665E+02 -.114E+03 -.982E+02 -.700E+02 0.123E+03 0.408E+01 0.310E+01 -.907E+01 0.646E-04 -.511E-03 0.561E-03
0.159E+03 -.123E+03 0.735E+02 -.196E+03 0.130E+03 -.762E+02 0.393E+02 -.687E+01 0.116E+01 -.109E-02 0.111E-03 0.398E-03
0.800E+02 0.155E+03 -.182E+01 -.821E+02 -.158E+03 0.240E+01 0.201E+01 0.374E+01 -.505E+00 0.196E-03 -.616E-03 0.188E-03
-.152E+03 0.633E+02 0.575E+02 0.156E+03 -.646E+02 -.587E+02 -.334E+01 0.134E+01 0.121E+01 0.961E-04 -.182E-04 -.919E-04
0.376E+02 -.727E+02 -.141E+03 -.360E+02 0.761E+02 0.142E+03 -.172E+01 -.303E+01 -.185E+01 -.625E-03 0.935E-03 -.150E-03
-.422E+02 -.145E+03 0.609E+02 0.414E+02 0.147E+03 -.618E+02 0.630E+00 -.204E+01 0.892E+00 -.117E-03 0.180E-03 -.208E-03
0.366E+01 0.408E+02 -.323E+02 -.335E+01 -.431E+02 0.347E+02 -.247E+00 0.233E+01 -.219E+01 0.292E-04 -.130E-03 0.181E-03
0.335E+02 0.271E+02 0.310E+02 -.355E+02 -.280E+02 -.332E+02 0.203E+01 0.102E+01 0.217E+01 0.784E-04 -.256E-04 0.408E-05
-.241E+02 0.103E+02 0.479E+02 0.249E+02 -.105E+02 -.510E+02 -.852E+00 0.188E+00 0.302E+01 -.623E-05 0.843E-05 -.887E-04
-.414E+02 0.212E+02 -.218E+02 0.438E+02 -.223E+02 0.238E+02 -.231E+01 0.112E+01 -.194E+01 -.542E-05 0.755E-04 0.696E-04
0.301E+02 -.705E+01 -.436E+02 -.321E+02 0.714E+01 0.458E+02 0.206E+01 -.704E-02 -.237E+01 -.103E-03 0.493E-04 0.116E-03
-.223E+02 -.302E+02 -.328E+02 0.251E+02 0.317E+02 0.336E+02 -.274E+01 -.153E+01 -.527E+00 0.511E-04 0.145E-03 0.114E-03
0.409E+01 -.361E+02 -.189E+02 -.534E+01 0.377E+02 0.207E+02 0.150E+01 -.164E+01 -.208E+01 -.940E-04 0.840E-04 0.642E-04
0.101E+02 -.162E+02 0.426E+02 -.114E+02 0.163E+02 -.450E+02 0.150E+01 0.884E-02 0.256E+01 0.139E-04 0.262E-04 -.498E-04
-.338E+02 -.237E+02 0.118E+02 0.363E+02 0.247E+02 -.123E+02 -.283E+01 -.102E+01 0.493E+00 -.613E-04 -.743E-04 -.813E-04
-.391E+02 -.366E+02 0.651E+02 0.415E+02 0.377E+02 -.677E+02 -.453E+01 -.161E+01 0.414E+01 -.491E-03 -.132E-03 0.444E-03
-----------------------------------------------------------------------------------------------
-.389E+02 -.911E+01 0.162E+02 -.426E-13 -.142E-13 0.995E-13 0.389E+02 0.910E+01 -.162E+02 -.202E-02 -.938E-04 0.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74481 2.52248 4.91611 -0.290436 0.000355 -0.011287
5.71925 5.03448 5.10245 0.225573 -0.357622 -0.063823
2.71076 3.66010 6.31341 -0.013723 -0.443037 -0.203180
1.68830 6.03671 5.30684 1.992202 0.256855 -1.472903
3.25894 2.29453 5.59393 -0.037428 0.146853 0.072483
6.06283 3.46951 4.70662 -0.015912 0.091722 -0.019648
2.35771 5.23307 6.61325 -0.027714 0.343745 -0.024804
5.73349 6.56739 4.49540 -0.189515 0.246844 -0.028723
3.38110 1.22581 6.61332 0.069923 -0.014126 0.159810
2.30038 1.82489 4.54908 0.095516 0.183643 -0.061943
6.46615 3.39208 3.27259 -0.015099 0.010287 0.009373
7.12990 2.95835 5.60056 0.076984 0.042549 0.058671
1.36729 5.24343 7.73617 0.100368 0.086076 -0.259569
3.63310 5.94233 6.88031 0.026598 -0.084463 0.316888
4.99208 7.39901 5.51227 0.257777 -0.013920 -0.286050
4.95852 6.56557 3.19675 0.152051 0.084685 0.173627
7.13457 7.07348 4.25160 -0.302254 -0.101483 0.083215
2.46167 6.28195 4.64994 -2.104909 -0.478963 1.557863
-----------------------------------------------------------------------------------
total drift: 0.007934 -0.013705 -0.000676
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1686182061 eV
energy without entropy= -90.1944818031 energy(sigma->0) = -90.17723941
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.237 2.967 0.005 4.208
3 1.231 2.985 0.004 4.220
4 1.254 2.887 0.010 4.150
5 0.668 0.951 0.307 1.926
6 0.672 0.957 0.306 1.935
7 0.675 0.956 0.295 1.926
8 0.686 0.967 0.198 1.852
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.148 0.001 0.000 0.149
16 0.149 0.001 0.000 0.149
17 0.148 0.001 0.000 0.148
18 0.137 0.004 0.000 0.141
--------------------------------------------------
tot 9.15 15.65 1.13 25.94
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 156.708
User time (sec): 155.888
System time (sec): 0.820
Elapsed time (sec): 156.882
Maximum memory used (kb): 890044.
Average memory used (kb): N/A
Minor page faults: 177464
Major page faults: 0
Voluntary context switches: 2872