iterations/neb0_image06_iter228_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:08:15
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 0.475 0.229 0.488- 6 1.64 5 1.64
2 0.576 0.479 0.483- 6 1.63 8 1.63
3 0.293 0.351 0.651- 7 1.65 5 1.65
4 0.330 0.577 0.503- 7 1.66 8 1.73
5 0.331 0.216 0.565- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.609 0.321 0.462- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.284 0.516 0.651- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.490 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73
9 0.334 0.105 0.664- 5 1.49
10 0.226 0.192 0.462- 5 1.49
11 0.650 0.303 0.320- 6 1.49
12 0.714 0.291 0.562- 6 1.48
13 0.146 0.547 0.697- 7 1.49
14 0.385 0.575 0.742- 7 1.48
15 0.388 0.811 0.528-
16 0.470 0.648 0.306- 8 1.48
17 0.590 0.717 0.496- 8 1.52
18 0.321 0.781 0.506-
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)
0.475037540 0.229108100 0.487788100
0.576402250 0.478840310 0.483040610
0.292789370 0.351317990 0.650755850
0.329695350 0.576613790 0.502598630
0.330676560 0.215922020 0.564909890
0.608546500 0.320616290 0.461556170
0.284353750 0.515810070 0.650594390
0.489857960 0.613013680 0.448183590
0.334015660 0.105074430 0.663731280
0.225908440 0.192205360 0.462069230
0.649988800 0.302662420 0.319947290
0.713638250 0.291169690 0.561596670
0.146071880 0.546999890 0.697026460
0.384591750 0.574985540 0.741726490
0.388235310 0.811236090 0.528339580
0.469536750 0.648232730 0.305788390
0.590132960 0.717370850 0.495795900
0.320606860 0.781338690 0.505609620
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)
0.47503754 0.22910810 0.48778810
0.57640225 0.47884031 0.48304061
0.29278937 0.35131799 0.65075585
0.32969535 0.57661379 0.50259863
0.33067656 0.21592202 0.56490989
0.60854650 0.32061629 0.46155617
0.28435375 0.51581007 0.65059439
0.48985796 0.61301368 0.44818359
0.33401566 0.10507443 0.66373128
0.22590844 0.19220536 0.46206923
0.64998880 0.30266242 0.31994729
0.71363825 0.29116969 0.56159667
0.14607188 0.54699989 0.69702646
0.38459175 0.57498554 0.74172649
0.38823531 0.81123609 0.52833958
0.46953675 0.64823273 0.30578839
0.59013296 0.71737085 0.49579590
0.32060686 0.78133869 0.50560962
position of ions in cartesian coordinates (Angst):
4.75037540 2.29108100 4.87788100
5.76402250 4.78840310 4.83040610
2.92789370 3.51317990 6.50755850
3.29695350 5.76613790 5.02598630
3.30676560 2.15922020 5.64909890
6.08546500 3.20616290 4.61556170
2.84353750 5.15810070 6.50594390
4.89857960 6.13013680 4.48183590
3.34015660 1.05074430 6.63731280
2.25908440 1.92205360 4.62069230
6.49988800 3.02662420 3.19947290
7.13638250 2.91169690 5.61596670
1.46071880 5.46999890 6.97026460
3.84591750 5.74985540 7.41726490
3.88235310 8.11236090 5.28339580
4.69536750 6.48232730 3.05788390
5.90132960 7.17370850 4.95795900
3.20606860 7.81338690 5.05609620
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3728794E+03 (-0.1431237E+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 = 1144.11311126
-Hartree energ DENC = -2937.05905369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36719111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01192497
eigenvalues EBANDS = -267.25472709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.87941460 eV
energy without entropy = 372.89133957 energy(sigma->0) = 372.88338959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3683440E+03 (-0.3560281E+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 = 1144.11311126
-Hartree energ DENC = -2937.05905369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36719111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00260752
eigenvalues EBANDS = -635.61323167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.53544250 eV
energy without entropy = 4.53283498 energy(sigma->0) = 4.53457333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9989291E+02 (-0.9952919E+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 = 1144.11311126
-Hartree energ DENC = -2937.05905369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36719111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01938645
eigenvalues EBANDS = -735.52292490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.35747179 eV
energy without entropy = -95.37685824 energy(sigma->0) = -95.36393394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4843001E+01 (-0.4827644E+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 = 1144.11311126
-Hartree energ DENC = -2937.05905369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36719111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02671979
eigenvalues EBANDS = -740.37325950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20047305 eV
energy without entropy = -100.22719285 energy(sigma->0) = -100.20937965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1010724E+00 (-0.1010311E+00)
number of electron 50.0000024 magnetization
augmentation part 2.6845097 magnetization
Broyden mixing:
rms(total) = 0.22444E+01 rms(broyden)= 0.22435E+01
rms(prec ) = 0.27471E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -2937.05905369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36719111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02640111
eigenvalues EBANDS = -740.47401321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30154544 eV
energy without entropy = -100.32794655 energy(sigma->0) = -100.31034581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8534490E+01 (-0.3028030E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1163143 magnetization
Broyden mixing:
rms(total) = 0.11755E+01 rms(broyden)= 0.11751E+01
rms(prec ) = 0.13069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
1.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3038.09876772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06761281
PAW double counting = 3121.88511443 -3060.23513326
entropy T*S EENTRO = 0.01717026
eigenvalues EBANDS = -636.15131411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76705514 eV
energy without entropy = -91.78422540 energy(sigma->0) = -91.77277856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8207955E+00 (-0.1760066E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0265148 magnetization
Broyden mixing:
rms(total) = 0.48065E+00 rms(broyden)= 0.48058E+00
rms(prec ) = 0.58592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
1.1247 1.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3064.37321225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15933438
PAW double counting = 4786.55645753 -4725.01755346
entropy T*S EENTRO = 0.01535683
eigenvalues EBANDS = -611.03490508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94625960 eV
energy without entropy = -90.96161642 energy(sigma->0) = -90.95137854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3750728E+00 (-0.5669133E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0501060 magnetization
Broyden mixing:
rms(total) = 0.16646E+00 rms(broyden)= 0.16644E+00
rms(prec ) = 0.22772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
2.1825 1.1055 1.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3079.63704228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38478249
PAW double counting = 5506.31982971 -5444.77409613
entropy T*S EENTRO = 0.01420416
eigenvalues EBANDS = -596.62712719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57118680 eV
energy without entropy = -90.58539096 energy(sigma->0) = -90.57592152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8896924E-01 (-0.1292229E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0503043 magnetization
Broyden mixing:
rms(total) = 0.42939E-01 rms(broyden)= 0.42917E-01
rms(prec ) = 0.87287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
2.3867 1.0855 1.0855 1.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3096.05636571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39715719
PAW double counting = 5803.31006971 -5741.82114909
entropy T*S EENTRO = 0.01402989
eigenvalues EBANDS = -581.07422200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48221755 eV
energy without entropy = -90.49624745 energy(sigma->0) = -90.48689418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1020981E-01 (-0.3609106E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0417564 magnetization
Broyden mixing:
rms(total) = 0.28679E-01 rms(broyden)= 0.28670E-01
rms(prec ) = 0.54667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
2.5022 2.5022 0.9597 1.1479 1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3104.95469563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74639404
PAW double counting = 5822.33157690 -5760.85341530
entropy T*S EENTRO = 0.01420280
eigenvalues EBANDS = -572.50433300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47200774 eV
energy without entropy = -90.48621054 energy(sigma->0) = -90.47674201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4119038E-02 (-0.1000604E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0479432 magnetization
Broyden mixing:
rms(total) = 0.15546E-01 rms(broyden)= 0.15538E-01
rms(prec ) = 0.31380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5813
2.6925 1.9464 1.5278 0.9901 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3107.68550085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71175253
PAW double counting = 5741.22916608 -5679.70895223
entropy T*S EENTRO = 0.01429870
eigenvalues EBANDS = -569.78515347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47612678 eV
energy without entropy = -90.49042548 energy(sigma->0) = -90.48089302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2338338E-02 (-0.2938213E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0452054 magnetization
Broyden mixing:
rms(total) = 0.82951E-02 rms(broyden)= 0.82920E-02
rms(prec ) = 0.20109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7018
3.3207 2.4661 1.9520 1.1120 1.1120 0.9747 0.9747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3110.36481202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81776880
PAW double counting = 5768.59750068 -5707.08186559
entropy T*S EENTRO = 0.01425404
eigenvalues EBANDS = -567.20957348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47846512 eV
energy without entropy = -90.49271916 energy(sigma->0) = -90.48321647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3901900E-02 (-0.1718945E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0464768 magnetization
Broyden mixing:
rms(total) = 0.70176E-02 rms(broyden)= 0.70160E-02
rms(prec ) = 0.12080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
3.5506 2.4003 2.4003 0.9397 1.1232 1.1232 1.1245 1.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3111.98317271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80937837
PAW double counting = 5751.42186735 -5689.89310804
entropy T*S EENTRO = 0.01425574
eigenvalues EBANDS = -565.59985018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48236702 eV
energy without entropy = -90.49662276 energy(sigma->0) = -90.48711893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3344989E-02 (-0.9959825E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0455181 magnetization
Broyden mixing:
rms(total) = 0.37436E-02 rms(broyden)= 0.37400E-02
rms(prec ) = 0.68283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
5.2176 2.6656 2.2333 1.3511 0.9153 1.0998 1.0998 1.0642 1.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3112.87508148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82790200
PAW double counting = 5760.49069636 -5698.96619444
entropy T*S EENTRO = 0.01428728
eigenvalues EBANDS = -564.72558417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48571201 eV
energy without entropy = -90.49999929 energy(sigma->0) = -90.49047443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1905208E-02 (-0.2947932E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0449399 magnetization
Broyden mixing:
rms(total) = 0.36176E-02 rms(broyden)= 0.36167E-02
rms(prec ) = 0.53206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9155
5.9703 2.7482 2.3071 1.8734 0.9540 0.9540 1.1042 1.1042 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3113.17323387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82947877
PAW double counting = 5763.39597920 -5701.87259506
entropy T*S EENTRO = 0.01427350
eigenvalues EBANDS = -564.42978220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48761722 eV
energy without entropy = -90.50189071 energy(sigma->0) = -90.49237505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.1601250E-02 (-0.3531468E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0452634 magnetization
Broyden mixing:
rms(total) = 0.17237E-02 rms(broyden)= 0.17213E-02
rms(prec ) = 0.26918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0165
6.8123 3.2257 2.5773 1.9821 1.3142 1.1321 1.1321 0.9112 0.9500 1.0722
1.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3113.19117127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82330116
PAW double counting = 5761.65445454 -5700.13053563
entropy T*S EENTRO = 0.01425377
eigenvalues EBANDS = -564.40778348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48921847 eV
energy without entropy = -90.50347223 energy(sigma->0) = -90.49396972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7204395E-03 (-0.1020822E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0456668 magnetization
Broyden mixing:
rms(total) = 0.12873E-02 rms(broyden)= 0.12867E-02
rms(prec ) = 0.16617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0075
7.1694 3.4843 2.5590 2.1177 1.5512 1.0256 1.0256 1.1254 1.1254 0.9929
0.9929 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3113.10693555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81796705
PAW double counting = 5760.53724285 -5699.01266749
entropy T*S EENTRO = 0.01425409
eigenvalues EBANDS = -564.48806231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48993891 eV
energy without entropy = -90.50419299 energy(sigma->0) = -90.49469027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2168350E-03 (-0.1990389E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0456323 magnetization
Broyden mixing:
rms(total) = 0.77242E-03 rms(broyden)= 0.77235E-03
rms(prec ) = 0.10074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1043
7.5082 4.2710 2.6569 2.5554 1.8138 1.0744 1.0744 1.1530 1.1530 1.1224
1.1224 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3113.08611791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81696803
PAW double counting = 5760.37121343 -5698.84660599
entropy T*S EENTRO = 0.01425341
eigenvalues EBANDS = -564.50812916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49015574 eV
energy without entropy = -90.50440915 energy(sigma->0) = -90.49490688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.1381862E-03 (-0.2333414E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0454514 magnetization
Broyden mixing:
rms(total) = 0.22874E-03 rms(broyden)= 0.22811E-03
rms(prec ) = 0.33395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0703
7.6082 4.4865 2.6270 2.4321 1.7935 1.7218 1.0730 1.0730 1.1418 1.1418
1.0041 1.0041 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3113.08303732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81715554
PAW double counting = 5760.88464312 -5699.36021500
entropy T*S EENTRO = 0.01425629
eigenvalues EBANDS = -564.51135901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49029393 eV
energy without entropy = -90.50455022 energy(sigma->0) = -90.49504602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2158600E-04 (-0.3207972E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0454575 magnetization
Broyden mixing:
rms(total) = 0.23326E-03 rms(broyden)= 0.23317E-03
rms(prec ) = 0.30173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1060
7.8740 4.7428 2.6993 2.6993 2.2534 1.7373 1.0822 1.0822 1.1603 1.1603
1.1538 1.1538 0.9212 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3113.08559221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81730675
PAW double counting = 5761.02853273 -5699.50409397
entropy T*S EENTRO = 0.01425487
eigenvalues EBANDS = -564.50898612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49031551 eV
energy without entropy = -90.50457038 energy(sigma->0) = -90.49506713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1722923E-04 (-0.2528565E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0454780 magnetization
Broyden mixing:
rms(total) = 0.78817E-04 rms(broyden)= 0.78735E-04
rms(prec ) = 0.10411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0871
7.9964 4.9823 3.0706 2.6287 2.0857 1.7328 1.0786 1.0786 1.2608 1.2608
1.1660 1.1660 1.0296 1.0296 0.8976 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3113.08519837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81735675
PAW double counting = 5760.83369545 -5699.30924298
entropy T*S EENTRO = 0.01425366
eigenvalues EBANDS = -564.50945970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49033274 eV
energy without entropy = -90.50458640 energy(sigma->0) = -90.49508396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1619578E-05 (-0.5489849E-07)
number of electron 50.0000020 magnetization
augmentation part 2.0454780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.11311126
-Hartree energ DENC = -3113.08575376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81738295
PAW double counting = 5760.78927914 -5699.26483720
entropy T*S EENTRO = 0.01425385
eigenvalues EBANDS = -564.50892179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49033436 eV
energy without entropy = -90.50458821 energy(sigma->0) = -90.49508564
--------------------------------------------------------------------------------------------------------
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 -79.7466 2 -79.7308 3 -79.6386 4 -79.4919 5 -93.1128
6 -93.1090 7 -93.1155 8 -93.3721 9 -39.6256 10 -39.5982
11 -39.6926 12 -39.7110 13 -39.8199 14 -39.6101 15 -40.5611
16 -39.7485 17 -39.6417 18 -40.6939
E-fermi : -5.6832 XC(G=0): -2.5651 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2971 2.00000
2 -23.7734 2.00000
3 -23.6658 2.00000
4 -23.1121 2.00000
5 -14.2062 2.00000
6 -13.1598 2.00000
7 -12.8170 2.00000
8 -11.0333 2.00000
9 -10.6114 2.00000
10 -9.7927 2.00000
11 -9.5794 2.00000
12 -9.2855 2.00000
13 -9.1823 2.00000
14 -8.8322 2.00000
15 -8.6916 2.00000
16 -8.3701 2.00000
17 -8.1510 2.00000
18 -7.5326 2.00000
19 -7.3893 2.00000
20 -7.1693 2.00000
21 -6.9587 2.00000
22 -6.4578 2.00000
23 -6.1830 2.00232
24 -6.1466 2.00504
25 -5.8406 1.97335
26 0.0439 0.00000
27 0.2175 0.00000
28 0.4511 0.00000
29 0.5490 0.00000
30 0.7396 0.00000
31 1.1659 0.00000
32 1.3610 0.00000
33 1.4770 0.00000
34 1.5612 0.00000
35 1.6250 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2975 2.00000
2 -23.7738 2.00000
3 -23.6663 2.00000
4 -23.1126 2.00000
5 -14.2064 2.00000
6 -13.1601 2.00000
7 -12.8173 2.00000
8 -11.0339 2.00000
9 -10.6111 2.00000
10 -9.7917 2.00000
11 -9.5799 2.00000
12 -9.2876 2.00000
13 -9.1843 2.00000
14 -8.8323 2.00000
15 -8.6918 2.00000
16 -8.3701 2.00000
17 -8.1505 2.00000
18 -7.5335 2.00000
19 -7.3901 2.00000
20 -7.1709 2.00000
21 -6.9591 2.00000
22 -6.4588 2.00000
23 -6.1839 2.00228
24 -6.1461 2.00509
25 -5.8450 1.98472
26 0.0579 0.00000
27 0.3190 0.00000
28 0.4212 0.00000
29 0.7088 0.00000
30 0.7300 0.00000
31 1.0209 0.00000
32 1.3211 0.00000
33 1.3945 0.00000
34 1.5321 0.00000
35 1.6911 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2976 2.00000
2 -23.7738 2.00000
3 -23.6663 2.00000
4 -23.1125 2.00000
5 -14.2048 2.00000
6 -13.1614 2.00000
7 -12.8216 2.00000
8 -11.0252 2.00000
9 -10.5855 2.00000
10 -9.8484 2.00000
11 -9.5882 2.00000
12 -9.2950 2.00000
13 -9.1755 2.00000
14 -8.8170 2.00000
15 -8.6965 2.00000
16 -8.3121 2.00000
17 -8.1724 2.00000
18 -7.5346 2.00000
19 -7.3907 2.00000
20 -7.1690 2.00000
21 -6.9496 2.00000
22 -6.4817 2.00000
23 -6.1812 2.00242
24 -6.1462 2.00508
25 -5.8513 1.99948
26 0.1549 0.00000
27 0.2717 0.00000
28 0.4328 0.00000
29 0.4983 0.00000
30 0.9162 0.00000
31 1.0639 0.00000
32 1.1705 0.00000
33 1.4707 0.00000
34 1.6445 0.00000
35 1.7674 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2976 2.00000
2 -23.7738 2.00000
3 -23.6663 2.00000
4 -23.1125 2.00000
5 -14.2063 2.00000
6 -13.1601 2.00000
7 -12.8173 2.00000
8 -11.0339 2.00000
9 -10.6117 2.00000
10 -9.7931 2.00000
11 -9.5800 2.00000
12 -9.2859 2.00000
13 -9.1827 2.00000
14 -8.8322 2.00000
15 -8.6921 2.00000
16 -8.3709 2.00000
17 -8.1514 2.00000
18 -7.5335 2.00000
19 -7.3898 2.00000
20 -7.1696 2.00000
21 -6.9590 2.00000
22 -6.4593 2.00000
23 -6.1850 2.00222
24 -6.1462 2.00508
25 -5.8426 1.97856
26 0.1009 0.00000
27 0.2578 0.00000
28 0.5527 0.00000
29 0.6072 0.00000
30 0.6887 0.00000
31 0.7954 0.00000
32 1.2866 0.00000
33 1.4627 0.00000
34 1.6617 0.00000
35 1.7118 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2975 2.00000
2 -23.7738 2.00000
3 -23.6663 2.00000
4 -23.1125 2.00000
5 -14.2047 2.00000
6 -13.1613 2.00000
7 -12.8217 2.00000
8 -11.0252 2.00000
9 -10.5849 2.00000
10 -9.8469 2.00000
11 -9.5883 2.00000
12 -9.2964 2.00000
13 -9.1775 2.00000
14 -8.8167 2.00000
15 -8.6964 2.00000
16 -8.3118 2.00000
17 -8.1711 2.00000
18 -7.5345 2.00000
19 -7.3909 2.00000
20 -7.1693 2.00000
21 -6.9495 2.00000
22 -6.4814 2.00000
23 -6.1814 2.00241
24 -6.1450 2.00520
25 -5.8549 2.00710
26 0.1590 0.00000
27 0.3287 0.00000
28 0.5054 0.00000
29 0.5911 0.00000
30 0.9543 0.00000
31 1.0734 0.00000
32 1.1531 0.00000
33 1.3840 0.00000
34 1.5166 0.00000
35 1.6363 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2975 2.00000
2 -23.7739 2.00000
3 -23.6663 2.00000
4 -23.1124 2.00000
5 -14.2047 2.00000
6 -13.1613 2.00000
7 -12.8216 2.00000
8 -11.0251 2.00000
9 -10.5855 2.00000
10 -9.8483 2.00000
11 -9.5884 2.00000
12 -9.2949 2.00000
13 -9.1756 2.00000
14 -8.8167 2.00000
15 -8.6966 2.00000
16 -8.3123 2.00000
17 -8.1724 2.00000
18 -7.5344 2.00000
19 -7.3906 2.00000
20 -7.1683 2.00000
21 -6.9494 2.00000
22 -6.4822 2.00000
23 -6.1826 2.00235
24 -6.1450 2.00520
25 -5.8521 2.00132
26 0.1933 0.00000
27 0.2750 0.00000
28 0.4542 0.00000
29 0.6155 0.00000
30 0.8986 0.00000
31 1.0005 0.00000
32 1.2186 0.00000
33 1.3358 0.00000
34 1.5658 0.00000
35 1.6568 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2976 2.00000
2 -23.7738 2.00000
3 -23.6662 2.00000
4 -23.1125 2.00000
5 -14.2064 2.00000
6 -13.1601 2.00000
7 -12.8173 2.00000
8 -11.0338 2.00000
9 -10.6110 2.00000
10 -9.7917 2.00000
11 -9.5800 2.00000
12 -9.2876 2.00000
13 -9.1843 2.00000
14 -8.8321 2.00000
15 -8.6920 2.00000
16 -8.3703 2.00000
17 -8.1505 2.00000
18 -7.5334 2.00000
19 -7.3898 2.00000
20 -7.1702 2.00000
21 -6.9590 2.00000
22 -6.4589 2.00000
23 -6.1851 2.00222
24 -6.1448 2.00523
25 -5.8461 1.98755
26 0.0645 0.00000
27 0.3178 0.00000
28 0.5080 0.00000
29 0.7402 0.00000
30 0.8965 0.00000
31 0.9199 0.00000
32 1.2027 0.00000
33 1.3811 0.00000
34 1.3864 0.00000
35 1.6952 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2971 2.00000
2 -23.7735 2.00000
3 -23.6658 2.00000
4 -23.1122 2.00000
5 -14.2046 2.00000
6 -13.1611 2.00000
7 -12.8216 2.00000
8 -11.0247 2.00000
9 -10.5845 2.00000
10 -9.8467 2.00000
11 -9.5882 2.00000
12 -9.2959 2.00000
13 -9.1774 2.00000
14 -8.8159 2.00000
15 -8.6962 2.00000
16 -8.3113 2.00000
17 -8.1707 2.00000
18 -7.5338 2.00000
19 -7.3901 2.00000
20 -7.1683 2.00000
21 -6.9489 2.00000
22 -6.4810 2.00000
23 -6.1821 2.00237
24 -6.1432 2.00540
25 -5.8553 2.00801
26 0.1504 0.00000
27 0.3258 0.00000
28 0.5684 0.00000
29 0.6347 0.00000
30 1.0424 0.00000
31 1.1909 0.00000
32 1.2506 0.00000
33 1.2714 0.00000
34 1.4068 0.00000
35 1.5914 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
13.689 -16.774 -0.037 -0.025 0.004 0.046 0.031 -0.005
-16.774 20.583 0.047 0.032 -0.005 -0.059 -0.040 0.007
-0.037 0.047 -10.264 0.010 -0.047 12.680 -0.014 0.063
-0.025 0.032 0.010 -10.252 0.051 -0.014 12.665 -0.068
0.004 -0.005 -0.047 0.051 -10.364 0.063 -0.068 12.815
0.046 -0.059 12.680 -0.014 0.063 -15.586 0.018 -0.085
0.031 -0.040 -0.014 12.665 -0.068 0.018 -15.566 0.092
-0.005 0.007 0.063 -0.068 12.815 -0.085 0.092 -15.767
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.132 0.084 -0.017 0.053 0.034 -0.007
0.577 0.141 0.120 0.080 -0.014 0.024 0.016 -0.003
0.132 0.120 2.277 -0.027 0.098 0.285 -0.015 0.065
0.084 0.080 -0.027 2.272 -0.096 -0.015 0.273 -0.069
-0.017 -0.014 0.098 -0.096 2.481 0.065 -0.069 0.424
0.053 0.024 0.285 -0.015 0.065 0.040 -0.005 0.019
0.034 0.016 -0.015 0.273 -0.069 -0.005 0.038 -0.019
-0.007 -0.003 0.065 -0.069 0.424 0.019 -0.019 0.080
------------------------ 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 429.60226 1291.11277 -576.60407 -47.43944 -87.09139 -573.71154
Hartree 1066.05623 1727.61210 319.41876 -40.40618 -60.14042 -381.50140
E(xc) -204.18711 -203.75245 -204.92532 -0.03781 0.04293 -0.44135
Local -2068.07670 -3578.15487 -337.06288 87.65862 147.31516 940.38745
n-local 15.68174 14.17369 15.21459 1.60852 -1.69280 0.37548
augment 7.18301 6.95913 7.98329 -0.19206 0.17194 0.48234
Kinetic 739.79591 735.04115 765.67657 -3.72115 2.16117 15.63273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4116112 0.5245625 -2.7660103 -2.5295074 0.7665985 1.2237105
in kB -10.2725382 0.8404421 -4.4316390 -4.0527194 1.2282267 1.9606012
external PRESSURE = -4.6212451 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
-----------------------------------------------------------------------------------------------
-.480E+02 0.188E+03 0.782E+02 0.497E+02 -.203E+03 -.884E+02 -.172E+01 0.149E+02 0.103E+02 0.678E-04 -.353E-03 -.945E-04
-.186E+03 -.663E+02 0.728E+01 0.197E+03 0.718E+02 0.455E+01 -.118E+02 -.543E+01 -.120E+02 -.128E-03 0.275E-03 -.843E-04
0.124E+03 0.689E+02 -.170E+03 -.130E+03 -.748E+02 0.187E+03 0.617E+01 0.590E+01 -.168E+02 -.124E-03 0.126E-03 0.219E-03
0.149E+03 -.117E+03 0.972E+02 -.165E+03 0.122E+03 -.117E+03 0.175E+02 -.494E+01 0.192E+02 0.350E-03 0.196E-03 0.207E-03
0.987E+02 0.154E+03 -.877E+01 -.101E+03 -.156E+03 0.884E+01 0.242E+01 0.283E+01 0.853E-01 0.184E-04 -.178E-03 0.142E-04
-.171E+03 0.807E+02 0.568E+02 0.174E+03 -.804E+02 -.576E+02 -.278E+01 -.334E+00 0.670E+00 -.379E-05 -.628E-04 -.146E-04
0.982E+02 -.900E+02 -.140E+03 -.971E+02 0.921E+02 0.143E+03 -.792E+00 -.232E+01 -.314E+01 0.260E-04 0.910E-04 0.195E-03
-.541E+02 -.155E+03 0.840E+02 0.585E+02 0.156E+03 -.884E+02 -.501E+01 -.128E+01 0.456E+01 0.138E-04 0.123E-03 -.320E-04
0.753E+01 0.403E+02 -.321E+02 -.738E+01 -.428E+02 0.342E+02 -.425E-01 0.237E+01 -.214E+01 -.536E-05 -.464E-04 0.152E-04
0.405E+02 0.220E+02 0.307E+02 -.427E+02 -.226E+02 -.329E+02 0.224E+01 0.510E+00 0.219E+01 0.625E-05 -.317E-04 0.163E-06
-.272E+02 0.134E+02 0.479E+02 0.281E+02 -.139E+02 -.509E+02 -.871E+00 0.347E+00 0.305E+01 0.860E-05 -.172E-04 -.335E-04
-.450E+02 0.168E+02 -.252E+02 0.474E+02 -.176E+02 0.274E+02 -.229E+01 0.582E+00 -.220E+01 0.119E-04 -.289E-05 0.132E-04
0.457E+02 -.170E+02 -.248E+02 -.486E+02 0.178E+02 0.255E+02 0.293E+01 -.602E+00 -.107E+01 0.147E-04 0.332E-05 0.519E-04
-.171E+02 -.253E+02 -.491E+02 0.193E+02 0.265E+02 0.515E+02 -.217E+01 -.131E+01 -.194E+01 -.135E-04 0.238E-04 0.332E-04
-.128E+02 -.343E+02 -.911E+01 0.163E+02 0.366E+02 0.104E+02 -.408E+01 -.193E+01 -.148E+01 -.103E-05 0.261E-04 0.194E-05
-.135E+01 -.221E+02 0.515E+02 0.822E+00 0.227E+02 -.547E+02 0.430E+00 -.832E+00 0.308E+01 0.118E-04 0.392E-04 -.107E-04
-.346E+02 -.388E+02 -.560E+01 0.359E+02 0.406E+02 0.679E+01 -.209E+01 -.195E+01 -.799E+00 -.563E-04 0.182E-04 -.233E-04
0.308E+02 -.267E+02 0.777E+01 -.345E+02 0.255E+02 -.894E+01 0.429E+01 0.188E+01 0.136E+01 0.522E-04 0.481E-04 0.190E-04
-----------------------------------------------------------------------------------------------
-.232E+01 -.843E+01 -.290E+01 0.426E-13 0.711E-14 0.160E-13 0.233E+01 0.841E+01 0.291E+01 0.250E-03 0.277E-03 0.477E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75038 2.29108 4.87788 -0.002087 -0.101517 0.070747
5.76402 4.78840 4.83041 -0.001239 0.120792 -0.156862
2.92789 3.51318 6.50756 0.087217 0.053625 -0.077065
3.29695 5.76614 5.02599 0.963108 -0.116684 -0.150432
3.30677 2.15922 5.64910 -0.208877 0.073006 0.148151
6.08547 3.20616 4.61556 0.014513 -0.062018 -0.108680
2.84354 5.15810 6.50594 0.330661 -0.228972 -0.091893
4.89858 6.13014 4.48184 -0.630115 -0.138761 0.148984
3.34016 1.05074 6.63731 0.112508 -0.049988 -0.030575
2.25908 1.92205 4.62069 0.014690 0.005932 -0.050416
6.49989 3.02662 3.19947 0.076908 -0.182345 0.018817
7.13638 2.91170 5.61597 0.093882 -0.238079 -0.013822
1.46072 5.47000 6.97026 0.048363 0.190571 -0.364582
3.84592 5.74986 7.41726 0.085874 -0.077587 0.416634
3.88235 8.11236 5.28340 -0.621195 0.403004 -0.161380
4.69537 6.48233 3.05788 -0.099627 -0.246802 -0.175043
5.90133 7.17371 4.95796 -0.847861 -0.112494 0.389698
3.20607 7.81339 5.05610 0.583277 0.708316 0.187719
-----------------------------------------------------------------------------------
total drift: 0.005704 -0.013910 0.007657
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4903343610 eV
energy without entropy= -90.5045882090 energy(sigma->0) = -90.49508564
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.237 2.986 0.005 4.227
3 1.236 2.971 0.005 4.212
4 1.246 2.926 0.006 4.177
5 0.672 0.954 0.306 1.931
6 0.675 0.966 0.315 1.956
7 0.673 0.955 0.298 1.926
8 0.670 0.919 0.275 1.864
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.151 0.001 0.000 0.153
--------------------------------------------------
tot 9.17 15.66 1.22 26.04
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.960
User time (sec): 157.111
System time (sec): 0.848
Elapsed time (sec): 158.120
Maximum memory used (kb): 889128.
Average memory used (kb): N/A
Minor page faults: 176371
Major page faults: 0
Voluntary context switches: 2479