./iterations/neb0_image05_iter218_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 06:40:12
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 0.249 0.491- 6 1.64 5 1.65
2 0.567 0.502 0.506- 8 1.65 6 1.65
3 0.275 0.365 0.634- 5 1.64 7 1.64
4 0.176 0.601 0.529- 18 1.01 7 1.67
5 0.326 0.229 0.560- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.605 0.346 0.470- 12 1.48 11 1.49 1 1.64 2 1.65
7 0.239 0.523 0.662- 14 1.48 13 1.50 3 1.64 4 1.67
8 0.570 0.656 0.447- 17 1.50 16 1.50 15 1.51 2 1.65
9 0.338 0.121 0.661- 5 1.48
10 0.229 0.186 0.456- 5 1.49
11 0.646 0.337 0.327- 6 1.49
12 0.712 0.300 0.561- 6 1.48
13 0.136 0.524 0.771- 7 1.50
14 0.364 0.594 0.694- 7 1.48
15 0.491 0.737 0.546- 8 1.51
16 0.500 0.659 0.314- 8 1.50
17 0.710 0.707 0.431- 8 1.50
18 0.250 0.637 0.471- 4 1.01
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)
0.474334540 0.249109500 0.490600310
0.566949480 0.502062990 0.505938010
0.274894250 0.365450660 0.634214050
0.176172000 0.601264920 0.528928230
0.326253930 0.228966260 0.560244770
0.604984890 0.345710930 0.469554250
0.238911580 0.522982470 0.662167540
0.570349660 0.655686250 0.447166260
0.338354330 0.121288630 0.661363180
0.228660770 0.185754030 0.456118740
0.646458600 0.337269070 0.326665130
0.711763470 0.299726060 0.560812670
0.136063350 0.523505850 0.770837470
0.364153880 0.594362020 0.694149250
0.491109790 0.736960990 0.546062240
0.500368330 0.659106950 0.314317110
0.710106010 0.706707520 0.431080970
0.250197140 0.636602900 0.470838010
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)
0.47433454 0.24910950 0.49060031
0.56694948 0.50206299 0.50593801
0.27489425 0.36545066 0.63421405
0.17617200 0.60126492 0.52892823
0.32625393 0.22896626 0.56024477
0.60498489 0.34571093 0.46955425
0.23891158 0.52298247 0.66216754
0.57034966 0.65568625 0.44716626
0.33835433 0.12128863 0.66136318
0.22866077 0.18575403 0.45611874
0.64645860 0.33726907 0.32666513
0.71176347 0.29972606 0.56081267
0.13606335 0.52350585 0.77083747
0.36415388 0.59436202 0.69414925
0.49110979 0.73696099 0.54606224
0.50036833 0.65910695 0.31431711
0.71010601 0.70670752 0.43108097
0.25019714 0.63660290 0.47083801
position of ions in cartesian coordinates (Angst):
4.74334540 2.49109500 4.90600310
5.66949480 5.02062990 5.05938010
2.74894250 3.65450660 6.34214050
1.76172000 6.01264920 5.28928230
3.26253930 2.28966260 5.60244770
6.04984890 3.45710930 4.69554250
2.38911580 5.22982470 6.62167540
5.70349660 6.55686250 4.47166260
3.38354330 1.21288630 6.61363180
2.28660770 1.85754030 4.56118740
6.46458600 3.37269070 3.26665130
7.11763470 2.99726060 5.60812670
1.36063350 5.23505850 7.70837470
3.64153880 5.94362020 6.94149250
4.91109790 7.36960990 5.46062240
5.00368330 6.59106950 3.14317110
7.10106010 7.06707520 4.31080970
2.50197140 6.36602900 4.70838010
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4062 (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) : 0.3669965E+03 (-0.1429289E+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 = 917.80320815
-Hartree energ DENC = -2714.44034842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84943492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00046644
eigenvalues EBANDS = -268.94108812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.99649095 eV
energy without entropy = 366.99602452 energy(sigma->0) = 366.99633547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3637983E+03 (-0.3504621E+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 = 917.80320815
-Hartree energ DENC = -2714.44034842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84943492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00302802
eigenvalues EBANDS = -632.74190532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.19823533 eV
energy without entropy = 3.19520732 energy(sigma->0) = 3.19722600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9862077E+02 (-0.9827991E+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 = 917.80320815
-Hartree energ DENC = -2714.44034842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84943492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01710618
eigenvalues EBANDS = -731.37675428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42253546 eV
energy without entropy = -95.43964164 energy(sigma->0) = -95.42823752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4523311E+01 (-0.4513647E+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 = 917.80320815
-Hartree energ DENC = -2714.44034842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84943492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02321499
eigenvalues EBANDS = -735.90617436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.94584673 eV
energy without entropy = -99.96906172 energy(sigma->0) = -99.95358506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9131000E-01 (-0.9126902E-01)
number of electron 49.9999959 magnetization
augmentation part 2.6563647 magnetization
Broyden mixing:
rms(total) = 0.22079E+01 rms(broyden)= 0.22068E+01
rms(prec ) = 0.27159E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2714.44034842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84943492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02290976
eigenvalues EBANDS = -735.99717912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03715672 eV
energy without entropy = -100.06006649 energy(sigma->0) = -100.04479331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8494213E+01 (-0.3066191E+01)
number of electron 49.9999968 magnetization
augmentation part 2.0910816 magnetization
Broyden mixing:
rms(total) = 0.11618E+01 rms(broyden)= 0.11614E+01
rms(prec ) = 0.12953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2816.26143119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54866740
PAW double counting = 3091.71637901 -3030.10099193
entropy T*S EENTRO = 0.02674679
eigenvalues EBANDS = -630.91067286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54294344 eV
energy without entropy = -91.56969023 energy(sigma->0) = -91.55185904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8139879E+00 (-0.1726290E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0099028 magnetization
Broyden mixing:
rms(total) = 0.48210E+00 rms(broyden)= 0.48204E+00
rms(prec ) = 0.58764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
1.1281 1.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2841.61831065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58011696
PAW double counting = 4678.84460058 -4617.31542510
entropy T*S EENTRO = 0.02190061
eigenvalues EBANDS = -606.68019726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72895552 eV
energy without entropy = -90.75085613 energy(sigma->0) = -90.73625573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763320E+00 (-0.5547340E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0328214 magnetization
Broyden mixing:
rms(total) = 0.16355E+00 rms(broyden)= 0.16353E+00
rms(prec ) = 0.22398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2022 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2856.84777858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.82803482
PAW double counting = 5405.35328559 -5343.83079475
entropy T*S EENTRO = 0.01774534
eigenvalues EBANDS = -592.31147524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35262348 eV
energy without entropy = -90.37036882 energy(sigma->0) = -90.35853860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8244132E-01 (-0.1321437E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0354206 magnetization
Broyden mixing:
rms(total) = 0.43395E-01 rms(broyden)= 0.43371E-01
rms(prec ) = 0.85617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.3608 1.1058 1.1058 1.4872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2872.60992968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83372682
PAW double counting = 5708.44436018 -5646.98155765
entropy T*S EENTRO = 0.01701661
eigenvalues EBANDS = -577.41215778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27018217 eV
energy without entropy = -90.28719878 energy(sigma->0) = -90.27585437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6533173E-02 (-0.4268952E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0246518 magnetization
Broyden mixing:
rms(total) = 0.31164E-01 rms(broyden)= 0.31149E-01
rms(prec ) = 0.54524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
2.2812 2.2812 0.9282 1.1278 1.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2881.08292595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18589924
PAW double counting = 5742.61990964 -5681.17059877
entropy T*S EENTRO = 0.01751574
eigenvalues EBANDS = -569.27180823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26364899 eV
energy without entropy = -90.28116473 energy(sigma->0) = -90.26948757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3260333E-02 (-0.6819643E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0275999 magnetization
Broyden mixing:
rms(total) = 0.13443E-01 rms(broyden)= 0.13440E-01
rms(prec ) = 0.33221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
2.6545 1.9957 1.0429 1.1334 1.2138 1.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2882.29630977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14463970
PAW double counting = 5691.46162365 -5629.97932726
entropy T*S EENTRO = 0.01814700
eigenvalues EBANDS = -568.05404199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26690933 eV
energy without entropy = -90.28505633 energy(sigma->0) = -90.27295833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2588187E-02 (-0.5826404E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0308159 magnetization
Broyden mixing:
rms(total) = 0.11460E-01 rms(broyden)= 0.11450E-01
rms(prec ) = 0.23445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.6782 2.5491 0.9539 1.1258 1.1258 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2884.85133916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22294315
PAW double counting = 5692.00995536 -5630.51848781
entropy T*S EENTRO = 0.01869600
eigenvalues EBANDS = -565.58962440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26949752 eV
energy without entropy = -90.28819351 energy(sigma->0) = -90.27572951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.2835083E-02 (-0.1243811E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0300552 magnetization
Broyden mixing:
rms(total) = 0.78973E-02 rms(broyden)= 0.78944E-02
rms(prec ) = 0.15758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
3.4090 2.5737 2.0434 0.9278 1.0885 1.0885 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2885.94078391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21237412
PAW double counting = 5671.53304265 -5610.03699738
entropy T*S EENTRO = 0.01977273
eigenvalues EBANDS = -564.49810015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27233260 eV
energy without entropy = -90.29210532 energy(sigma->0) = -90.27892351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3168314E-02 (-0.1472163E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0288509 magnetization
Broyden mixing:
rms(total) = 0.62047E-02 rms(broyden)= 0.61947E-02
rms(prec ) = 0.10787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
3.9067 2.4978 2.3489 1.0479 1.0479 1.1099 1.1099 0.9563 0.7234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2887.49572012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24601024
PAW double counting = 5681.64556046 -5620.14970847
entropy T*S EENTRO = 0.02172306
eigenvalues EBANDS = -562.98172542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27550091 eV
energy without entropy = -90.29722397 energy(sigma->0) = -90.28274193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1506828E-02 (-0.4437726E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0280577 magnetization
Broyden mixing:
rms(total) = 0.48460E-02 rms(broyden)= 0.48394E-02
rms(prec ) = 0.94077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
3.9905 2.5573 2.3082 1.0143 1.0143 1.1093 1.1093 0.9649 0.6237 0.6237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2887.84517215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25399494
PAW double counting = 5684.33189930 -5622.83791841
entropy T*S EENTRO = 0.02299017
eigenvalues EBANDS = -562.64116092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27700774 eV
energy without entropy = -90.29999791 energy(sigma->0) = -90.28467113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7635047E-03 (-0.2215275E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0286972 magnetization
Broyden mixing:
rms(total) = 0.43344E-02 rms(broyden)= 0.43290E-02
rms(prec ) = 0.93247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6309
4.3201 1.7475 2.5956 2.1962 1.0104 1.0104 1.1275 1.1275 1.0804 0.8841
0.8403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2887.80900322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24663301
PAW double counting = 5682.51083504 -5621.01537245
entropy T*S EENTRO = 0.02401015
eigenvalues EBANDS = -562.67323312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27777124 eV
energy without entropy = -90.30178140 energy(sigma->0) = -90.28577463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) : 0.4282692E-03 (-0.1287854E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0286550 magnetization
Broyden mixing:
rms(total) = 0.44775E-02 rms(broyden)= 0.44739E-02
rms(prec ) = 0.85627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6937
4.3936 2.8393 2.5919 2.3491 1.3528 1.0833 1.0833 0.9111 1.0011 1.0011
0.8592 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2887.80112554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24772276
PAW double counting = 5681.97002277 -5620.47466456
entropy T*S EENTRO = 0.02261455
eigenvalues EBANDS = -562.68027229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27734298 eV
energy without entropy = -90.29995753 energy(sigma->0) = -90.28488116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.1020282E-02 (-0.4350675E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0287148 magnetization
Broyden mixing:
rms(total) = 0.44419E-02 rms(broyden)= 0.44298E-02
rms(prec ) = 0.73310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8152
4.2662 4.8746 2.6749 2.3924 1.5799 0.9485 0.9485 1.0912 1.0912 1.0270
1.0270 0.8384 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2887.94039011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24960119
PAW double counting = 5685.26150770 -5623.76643754
entropy T*S EENTRO = 0.02057620
eigenvalues EBANDS = -562.54158003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27836326 eV
energy without entropy = -90.29893946 energy(sigma->0) = -90.28522199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7775570E-03 (-0.4411031E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0295390 magnetization
Broyden mixing:
rms(total) = 0.39133E-02 rms(broyden)= 0.38974E-02
rms(prec ) = 0.60050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
5.7594 5.2841 2.7154 2.6672 1.3652 1.3652 1.1858 1.1858 1.0055 1.0055
1.0062 0.9012 0.8431 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2887.95058001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24504652
PAW double counting = 5684.78503011 -5623.28797920
entropy T*S EENTRO = 0.01837106
eigenvalues EBANDS = -562.52738863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27914082 eV
energy without entropy = -90.29751187 energy(sigma->0) = -90.28526450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7030787E-03 (-0.4320286E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0289013 magnetization
Broyden mixing:
rms(total) = 0.35348E-02 rms(broyden)= 0.35170E-02
rms(prec ) = 0.52089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0255
7.1195 5.8917 2.9966 2.5279 1.7467 1.2304 1.2304 1.0103 1.0103 1.0613
1.0613 0.9412 0.9412 0.8759 0.7376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2888.05461814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25046680
PAW double counting = 5687.50762934 -5626.01207635
entropy T*S EENTRO = 0.01611217
eigenvalues EBANDS = -562.42571705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27984389 eV
energy without entropy = -90.29595607 energy(sigma->0) = -90.28521462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5522646E-03 (-0.6518293E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0289739 magnetization
Broyden mixing:
rms(total) = 0.54891E-02 rms(broyden)= 0.54826E-02
rms(prec ) = 0.79828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8653
5.3372 6.0101 3.0098 2.5693 0.9542 1.8323 1.1831 1.1831 0.9926 0.9926
0.9804 0.9804 1.0669 1.0669 0.8431 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2887.95320471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24514539
PAW double counting = 5685.99589217 -5624.49892464
entropy T*S EENTRO = 0.01436965
eigenvalues EBANDS = -562.52203337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28039616 eV
energy without entropy = -90.29476581 energy(sigma->0) = -90.28518604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) : 0.1639454E-03 (-0.7235105E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0288671 magnetization
Broyden mixing:
rms(total) = 0.68851E-02 rms(broyden)= 0.68804E-02
rms(prec ) = 0.86955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
6.2333 2.9724 2.9724 3.1030 2.5380 1.8866 1.0283 1.0283 1.0706 1.0706
1.0992 1.0992 0.9876 0.9876 0.8128 0.8128 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2888.02928418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24640033
PAW double counting = 5686.38755414 -5624.89144873
entropy T*S EENTRO = 0.01682558
eigenvalues EBANDS = -562.44863870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28023221 eV
energy without entropy = -90.29705780 energy(sigma->0) = -90.28584074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7496044E-04 (-0.7358032E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0291618 magnetization
Broyden mixing:
rms(total) = 0.53711E-02 rms(broyden)= 0.53661E-02
rms(prec ) = 0.67817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
6.2318 3.0752 3.0752 3.1191 2.5412 1.8748 1.0215 1.0215 1.1338 1.1338
1.0319 1.0319 1.0188 0.9980 0.8085 0.8085 0.4391 0.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2888.00416226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24356889
PAW double counting = 5685.62709106 -5624.13012744
entropy T*S EENTRO = 0.01831836
eigenvalues EBANDS = -562.47320520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28015725 eV
energy without entropy = -90.29847561 energy(sigma->0) = -90.28626337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7097178E-04 (-0.1615491E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0293568 magnetization
Broyden mixing:
rms(total) = 0.38316E-02 rms(broyden)= 0.38310E-02
rms(prec ) = 0.53271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7887
6.4258 3.7354 3.7354 3.1451 2.4334 1.9496 1.1134 1.1134 1.0427 1.0427
1.2388 1.1430 1.1430 0.9169 0.9169 0.8318 0.8318 0.6131 0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2887.98868342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24284947
PAW double counting = 5685.63383196 -5624.13649133
entropy T*S EENTRO = 0.01811114
eigenvalues EBANDS = -562.48820537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28022822 eV
energy without entropy = -90.29833936 energy(sigma->0) = -90.28626527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) : 0.9133324E-04 (-0.6459955E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0289949 magnetization
Broyden mixing:
rms(total) = 0.57846E-02 rms(broyden)= 0.57461E-02
rms(prec ) = 0.91533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7926
6.5859 4.1456 4.1456 3.1704 2.3909 2.1862 1.0991 1.0991 1.0417 1.0417
1.2310 1.1153 1.1153 0.9374 0.9374 0.8884 0.8396 0.8396 0.5208 0.5208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2888.00443248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24158264
PAW double counting = 5685.69734422 -5624.20038337
entropy T*S EENTRO = 0.02282296
eigenvalues EBANDS = -562.47543021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28013689 eV
energy without entropy = -90.30295985 energy(sigma->0) = -90.28774454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.5537323E-03 (-0.1656273E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0287995 magnetization
Broyden mixing:
rms(total) = 0.66830E-02 rms(broyden)= 0.66538E-02
rms(prec ) = 0.10766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7118
6.5752 4.1782 4.1782 3.1634 2.3771 2.2030 1.1057 1.1057 1.0477 1.0477
1.2171 1.1197 1.1197 0.9298 0.9298 0.8863 0.8344 0.8344 0.5200 0.5200
0.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2888.03377442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24083679
PAW double counting = 5686.50691559 -5625.01008060
entropy T*S EENTRO = 0.02619763
eigenvalues EBANDS = -562.44803748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27958316 eV
energy without entropy = -90.30578078 energy(sigma->0) = -90.28831570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4803283E-04 (-0.7237712E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0288390 magnetization
Broyden mixing:
rms(total) = 0.76106E-02 rms(broyden)= 0.76086E-02
rms(prec ) = 0.11302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6620
6.6905 4.2427 4.2427 3.1990 2.3612 2.3247 1.4641 1.0586 1.0586 1.0118
1.0118 1.0566 1.0566 0.9329 0.9329 0.8579 0.8579 0.8688 0.5748 0.5748
0.0920 0.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2888.03437211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24082626
PAW double counting = 5686.52014470 -5625.02331194
entropy T*S EENTRO = 0.02625125
eigenvalues EBANDS = -562.44752870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27963119 eV
energy without entropy = -90.30588244 energy(sigma->0) = -90.28838161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.5375660E-04 (-0.8109119E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0288029 magnetization
Broyden mixing:
rms(total) = 0.73366E-02 rms(broyden)= 0.73365E-02
rms(prec ) = 0.11037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
6.7054 4.2641 4.2641 3.1921 2.4278 2.2590 1.4399 1.0961 1.0961 1.0116
1.0116 1.0618 1.0618 0.9225 0.9225 0.8846 0.8846 0.8095 0.6030 0.6030
0.1270 0.1858 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2888.04518158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24122691
PAW double counting = 5686.57611908 -5625.07951443
entropy T*S EENTRO = 0.02637459
eigenvalues EBANDS = -562.43696134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27957744 eV
energy without entropy = -90.30595202 energy(sigma->0) = -90.28836896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.4841805E-04 (-0.1617396E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0287541 magnetization
Broyden mixing:
rms(total) = 0.77904E-02 rms(broyden)= 0.77902E-02
rms(prec ) = 0.11238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
6.7618 4.3438 4.3438 3.2676 2.4802 2.2721 1.5135 0.9771 0.9771 0.9940
0.9940 1.0408 1.0408 0.9792 0.9792 0.8922 0.8106 0.8106 0.4285 0.4285
0.5252 0.5252 0.3399 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2888.04650034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24123630
PAW double counting = 5686.80477592 -5625.30805972
entropy T*S EENTRO = 0.02653426
eigenvalues EBANDS = -562.43587477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27952902 eV
energy without entropy = -90.30606328 energy(sigma->0) = -90.28837377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1166782E-04 (-0.2147721E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0288076 magnetization
Broyden mixing:
rms(total) = 0.84122E-02 rms(broyden)= 0.84122E-02
rms(prec ) = 0.11777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
6.7829 4.3721 4.3721 3.3082 2.5027 2.2650 1.5443 0.9635 0.9635 0.9845
0.9845 1.0330 1.0330 1.0065 1.0065 0.5140 0.5140 0.8980 0.7719 0.7719
0.5523 0.5523 0.1515 0.3324 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2888.04247646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24111055
PAW double counting = 5686.79531490 -5625.29848719
entropy T*S EENTRO = 0.02653352
eigenvalues EBANDS = -562.43989535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27954068 eV
energy without entropy = -90.30607420 energy(sigma->0) = -90.28838519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.7939038E-06 (-0.2294960E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0288076 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.80320815
-Hartree energ DENC = -2888.04201495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24110756
PAW double counting = 5686.80948875 -5625.31264791
entropy T*S EENTRO = 0.02654157
eigenvalues EBANDS = -562.44037584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27954148 eV
energy without entropy = -90.30608304 energy(sigma->0) = -90.28838867
--------------------------------------------------------------------------------------------------------
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 -79.7995 2 -79.8071 3 -79.5882 4 -79.4328 5 -93.1461
6 -93.2240 7 -92.8239 8 -92.9198 9 -39.6594 10 -39.6845
11 -39.7758 12 -39.8136 13 -39.4795 14 -39.3631 15 -39.8014
16 -39.8313 17 -39.9169 18 -43.4512
E-fermi : -5.7956 XC(G=0): -2.6300 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2032 2.00000
2 -23.8759 2.00000
3 -23.6401 2.00000
4 -23.3162 2.00000
5 -14.1078 2.00000
6 -13.4106 2.00000
7 -12.4143 2.00000
8 -11.3954 2.00000
9 -10.5813 2.00000
10 -9.7089 2.00000
11 -9.6839 2.00000
12 -9.2979 2.00000
13 -8.9138 2.00000
14 -8.7810 2.00000
15 -8.4465 2.00000
16 -8.0804 2.00000
17 -7.8476 2.00000
18 -7.8186 2.00000
19 -7.2201 2.00000
20 -6.8948 2.00000
21 -6.6992 2.00000
22 -6.5785 2.00000
23 -6.2932 2.00245
24 -6.0582 2.06881
25 -5.9382 1.92834
26 -0.1615 0.00000
27 0.0843 0.00000
28 0.3448 0.00000
29 0.5681 0.00000
30 0.7097 0.00000
31 1.3092 0.00000
32 1.4236 0.00000
33 1.5583 0.00000
34 1.6313 0.00000
35 1.8607 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2037 2.00000
2 -23.8763 2.00000
3 -23.6405 2.00000
4 -23.3168 2.00000
5 -14.1079 2.00000
6 -13.4110 2.00000
7 -12.4150 2.00000
8 -11.3949 2.00000
9 -10.5825 2.00000
10 -9.7077 2.00000
11 -9.6831 2.00000
12 -9.2983 2.00000
13 -8.9172 2.00000
14 -8.7819 2.00000
15 -8.4479 2.00000
16 -8.0841 2.00000
17 -7.8442 2.00000
18 -7.8161 2.00000
19 -7.2228 2.00000
20 -6.8969 2.00000
21 -6.7011 2.00000
22 -6.5794 2.00000
23 -6.2936 2.00243
24 -6.0585 2.06874
25 -5.9404 1.93578
26 -0.0618 0.00000
27 0.2311 0.00000
28 0.3286 0.00000
29 0.5512 0.00000
30 0.8137 0.00000
31 0.9545 0.00000
32 1.2244 0.00000
33 1.4772 0.00000
34 1.6334 0.00000
35 1.7032 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2036 2.00000
2 -23.8763 2.00000
3 -23.6407 2.00000
4 -23.3167 2.00000
5 -14.1075 2.00000
6 -13.4112 2.00000
7 -12.4158 2.00000
8 -11.3957 2.00000
9 -10.5777 2.00000
10 -9.7151 2.00000
11 -9.6836 2.00000
12 -9.2976 2.00000
13 -8.9111 2.00000
14 -8.7822 2.00000
15 -8.4488 2.00000
16 -8.0875 2.00000
17 -7.8481 2.00000
18 -7.8150 2.00000
19 -7.2205 2.00000
20 -6.8915 2.00000
21 -6.7033 2.00000
22 -6.5783 2.00000
23 -6.2958 2.00231
24 -6.0562 2.06924
25 -5.9363 1.92210
26 -0.1302 0.00000
27 0.1170 0.00000
28 0.5199 0.00000
29 0.5780 0.00000
30 0.6441 0.00000
31 1.0633 0.00000
32 1.3255 0.00000
33 1.4257 0.00000
34 1.5536 0.00000
35 1.7877 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2037 2.00000
2 -23.8764 2.00000
3 -23.6406 2.00000
4 -23.3167 2.00000
5 -14.1080 2.00000
6 -13.4108 2.00000
7 -12.4147 2.00000
8 -11.3960 2.00000
9 -10.5815 2.00000
10 -9.7092 2.00000
11 -9.6843 2.00000
12 -9.2985 2.00000
13 -8.9142 2.00000
14 -8.7815 2.00000
15 -8.4471 2.00000
16 -8.0809 2.00000
17 -7.8485 2.00000
18 -7.8190 2.00000
19 -7.2205 2.00000
20 -6.8957 2.00000
21 -6.6997 2.00000
22 -6.5790 2.00000
23 -6.2941 2.00239
24 -6.0587 2.06870
25 -5.9392 1.93189
26 -0.1665 0.00000
27 0.0903 0.00000
28 0.4961 0.00000
29 0.6620 0.00000
30 0.7444 0.00000
31 0.9351 0.00000
32 1.3598 0.00000
33 1.5193 0.00000
34 1.6600 0.00000
35 1.7216 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2036 2.00000
2 -23.8763 2.00000
3 -23.6407 2.00000
4 -23.3167 2.00000
5 -14.1075 2.00000
6 -13.4112 2.00000
7 -12.4160 2.00000
8 -11.3946 2.00000
9 -10.5785 2.00000
10 -9.7137 2.00000
11 -9.6823 2.00000
12 -9.2975 2.00000
13 -8.9140 2.00000
14 -8.7826 2.00000
15 -8.4495 2.00000
16 -8.0909 2.00000
17 -7.8441 2.00000
18 -7.8121 2.00000
19 -7.2226 2.00000
20 -6.8925 2.00000
21 -6.7043 2.00000
22 -6.5786 2.00000
23 -6.2956 2.00232
24 -6.0555 2.06938
25 -5.9378 1.92723
26 -0.0149 0.00000
27 0.2060 0.00000
28 0.4341 0.00000
29 0.6756 0.00000
30 0.7505 0.00000
31 0.9986 0.00000
32 1.2222 0.00000
33 1.2692 0.00000
34 1.4475 0.00000
35 1.4939 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2036 2.00000
2 -23.8763 2.00000
3 -23.6407 2.00000
4 -23.3167 2.00000
5 -14.1075 2.00000
6 -13.4111 2.00000
7 -12.4158 2.00000
8 -11.3958 2.00000
9 -10.5775 2.00000
10 -9.7150 2.00000
11 -9.6837 2.00000
12 -9.2977 2.00000
13 -8.9111 2.00000
14 -8.7821 2.00000
15 -8.4490 2.00000
16 -8.0875 2.00000
17 -7.8481 2.00000
18 -7.8150 2.00000
19 -7.2204 2.00000
20 -6.8916 2.00000
21 -6.7031 2.00000
22 -6.5781 2.00000
23 -6.2961 2.00229
24 -6.0559 2.06929
25 -5.9364 1.92235
26 -0.1377 0.00000
27 0.1204 0.00000
28 0.5278 0.00000
29 0.7423 0.00000
30 0.8374 0.00000
31 1.0365 0.00000
32 1.1108 0.00000
33 1.3212 0.00000
34 1.4179 0.00000
35 1.6043 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2036 2.00000
2 -23.8763 2.00000
3 -23.6405 2.00000
4 -23.3168 2.00000
5 -14.1079 2.00000
6 -13.4110 2.00000
7 -12.4149 2.00000
8 -11.3949 2.00000
9 -10.5824 2.00000
10 -9.7077 2.00000
11 -9.6832 2.00000
12 -9.2984 2.00000
13 -8.9172 2.00000
14 -8.7818 2.00000
15 -8.4478 2.00000
16 -8.0841 2.00000
17 -7.8442 2.00000
18 -7.8161 2.00000
19 -7.2226 2.00000
20 -6.8973 2.00000
21 -6.7010 2.00000
22 -6.5791 2.00000
23 -6.2940 2.00240
24 -6.0578 2.06888
25 -5.9403 1.93537
26 -0.0645 0.00000
27 0.1884 0.00000
28 0.4573 0.00000
29 0.6066 0.00000
30 0.9233 0.00000
31 1.0106 0.00000
32 1.1009 0.00000
33 1.3342 0.00000
34 1.5233 0.00000
35 1.6502 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2033 2.00000
2 -23.8757 2.00000
3 -23.6403 2.00000
4 -23.3164 2.00000
5 -14.1074 2.00000
6 -13.4110 2.00000
7 -12.4158 2.00000
8 -11.3942 2.00000
9 -10.5781 2.00000
10 -9.7133 2.00000
11 -9.6822 2.00000
12 -9.2973 2.00000
13 -8.9138 2.00000
14 -8.7821 2.00000
15 -8.4493 2.00000
16 -8.0905 2.00000
17 -7.8435 2.00000
18 -7.8115 2.00000
19 -7.2218 2.00000
20 -6.8923 2.00000
21 -6.7036 2.00000
22 -6.5778 2.00000
23 -6.2953 2.00233
24 -6.0545 2.06956
25 -5.9373 1.92542
26 -0.0152 0.00000
27 0.1803 0.00000
28 0.4647 0.00000
29 0.7862 0.00000
30 0.9419 0.00000
31 1.0420 0.00000
32 1.1201 0.00000
33 1.2485 0.00000
34 1.2936 0.00000
35 1.5596 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
13.698 -16.786 -0.037 -0.022 0.007 0.047 0.028 -0.008
-16.786 20.599 0.047 0.028 -0.008 -0.060 -0.035 0.011
-0.037 0.047 -10.279 0.010 -0.053 12.702 -0.014 0.071
-0.022 0.028 0.010 -10.260 0.044 -0.014 12.677 -0.059
0.007 -0.008 -0.053 0.044 -10.376 0.071 -0.059 12.831
0.047 -0.060 12.702 -0.014 0.071 -15.617 0.019 -0.095
0.028 -0.035 -0.014 12.677 -0.059 0.019 -15.582 0.079
-0.008 0.011 0.071 -0.059 12.831 -0.095 0.079 -15.790
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.131 0.078 -0.022 0.053 0.031 -0.009
0.572 0.139 0.121 0.072 -0.022 0.024 0.014 -0.004
0.131 0.121 2.282 -0.023 0.108 0.289 -0.014 0.073
0.078 0.072 -0.023 2.251 -0.089 -0.014 0.263 -0.061
-0.022 -0.022 0.108 -0.089 2.476 0.073 -0.061 0.422
0.053 0.024 0.289 -0.014 0.073 0.041 -0.005 0.021
0.031 0.014 -0.014 0.263 -0.061 -0.005 0.036 -0.017
-0.009 -0.004 0.073 -0.061 0.422 0.021 -0.017 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 628.41605 1001.73490 -712.34976 -53.71233 -79.75018 -409.25343
Hartree 1296.04289 1430.71502 161.38453 -44.34849 -43.73442 -275.73485
E(xc) -203.92691 -203.35849 -204.25595 0.00291 -0.08955 -0.38955
Local -2503.40635 -2989.50300 -39.82743 100.12037 117.05894 668.28293
n-local 17.25796 16.61897 17.03389 0.89839 -1.32027 -0.46293
augment 7.13128 6.70470 7.63976 -0.27171 0.51128 0.88535
Kinetic 746.89641 726.44477 759.24024 -3.07970 7.16150 17.91828
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0556016 -3.1100697 -3.6016746 -0.3905600 -0.1627004 1.2458012
in kB -6.4977929 -4.9828831 -5.7705215 -0.6257464 -0.2606749 1.9959944
external PRESSURE = -5.7503992 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
-----------------------------------------------------------------------------------------------
-.505E+02 0.172E+03 0.774E+02 0.532E+02 -.187E+03 -.864E+02 -.285E+01 0.153E+02 0.901E+01 -.355E-01 -.531E-01 -.150E-01
-.850E+02 -.702E+02 -.368E+02 0.769E+02 0.700E+02 0.558E+02 0.819E+01 -.181E+00 -.190E+02 0.427E-01 -.687E-01 -.415E-01
0.919E+02 0.668E+02 -.121E+03 -.954E+02 -.701E+02 0.131E+03 0.342E+01 0.313E+01 -.986E+01 0.466E-01 -.213E+00 -.619E-01
0.163E+03 -.117E+03 0.774E+02 -.202E+03 0.119E+03 -.809E+02 0.398E+02 -.184E+01 0.285E+01 -.415E-01 0.502E-01 -.891E-01
0.823E+02 0.155E+03 -.234E+01 -.844E+02 -.158E+03 0.289E+01 0.209E+01 0.347E+01 -.453E+00 -.105E-01 -.610E-01 -.238E-01
-.155E+03 0.632E+02 0.564E+02 0.158E+03 -.642E+02 -.576E+02 -.352E+01 0.118E+01 0.110E+01 0.639E-02 -.449E-01 -.809E-02
0.407E+02 -.733E+02 -.142E+03 -.391E+02 0.767E+02 0.144E+03 -.169E+01 -.319E+01 -.203E+01 -.211E-01 -.590E-01 -.439E-01
-.443E+02 -.145E+03 0.607E+02 0.436E+02 0.148E+03 -.617E+02 0.365E+00 -.218E+01 0.110E+01 0.195E-01 0.362E-02 -.224E-01
0.387E+01 0.410E+02 -.322E+02 -.356E+01 -.434E+02 0.345E+02 -.249E+00 0.233E+01 -.217E+01 -.321E-03 0.783E-02 -.137E-01
0.345E+02 0.265E+02 0.310E+02 -.365E+02 -.273E+02 -.333E+02 0.207E+01 0.938E+00 0.218E+01 0.130E-01 -.147E-02 0.728E-02
-.246E+02 0.105E+02 0.478E+02 0.255E+02 -.107E+02 -.508E+02 -.875E+00 0.196E+00 0.303E+01 -.220E-02 -.622E-02 0.472E-02
-.420E+02 0.200E+02 -.225E+02 0.444E+02 -.210E+02 0.246E+02 -.234E+01 0.101E+01 -.200E+01 -.575E-02 -.482E-02 -.530E-02
0.316E+02 -.708E+01 -.429E+02 -.336E+02 0.717E+01 0.450E+02 0.215E+01 0.634E-02 -.230E+01 -.137E-01 -.761E-02 0.113E-01
-.225E+02 -.302E+02 -.344E+02 0.253E+02 0.318E+02 0.354E+02 -.275E+01 -.157E+01 -.660E+00 0.182E-01 0.640E-02 0.113E-02
0.455E+01 -.365E+02 -.180E+02 -.592E+01 0.382E+02 0.198E+02 0.160E+01 -.161E+01 -.204E+01 0.654E-02 0.101E-01 -.630E-02
0.858E+01 -.166E+02 0.432E+02 -.991E+01 0.167E+02 -.458E+02 0.139E+01 -.703E-01 0.269E+01 0.254E-02 -.306E-03 -.272E-02
-.348E+02 -.242E+02 0.990E+01 0.376E+02 0.252E+02 -.102E+02 -.290E+01 -.106E+01 0.339E+00 0.970E-03 0.935E-03 -.252E-02
-.413E+02 -.472E+02 0.626E+02 0.454E+02 0.495E+02 -.662E+02 -.520E+01 -.267E+01 0.437E+01 -.666E-02 0.138E-02 -.109E-01
-----------------------------------------------------------------------------------------------
-.387E+02 -.127E+02 0.142E+02 0.355E-13 -.213E-13 0.000E+00 0.387E+02 0.132E+02 -.139E+02 0.192E-01 -.440E+00 -.323E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74335 2.49110 4.90600 -0.177981 0.043512 -0.010059
5.66949 5.02063 5.05938 0.198078 -0.379075 -0.025737
2.74894 3.65451 6.34214 -0.017952 -0.374649 -0.171137
1.76172 6.01265 5.28928 1.006305 0.241860 -0.680243
3.26254 2.28966 5.60245 0.004140 0.147243 0.077429
6.04985 3.45711 4.69554 -0.144334 0.133839 -0.084468
2.38912 5.22982 6.62168 -0.115228 0.189890 0.054551
5.70350 6.55686 4.47166 -0.248916 0.245918 0.032717
3.38354 1.21289 6.61363 0.053641 -0.044226 0.150179
2.28661 1.85754 4.56119 0.051538 0.129617 -0.081844
6.46459 3.37269 3.26665 0.004801 -0.020432 -0.006901
7.11763 2.99726 5.60813 0.132492 -0.022336 0.107043
1.36063 5.23506 7.70837 0.104749 0.092476 -0.257718
3.64154 5.94362 6.94149 0.103523 -0.030425 0.302032
4.91110 7.36961 5.46062 0.228580 0.022772 -0.233595
5.00368 6.59107 3.14317 0.067875 0.037176 0.052090
7.10106 7.06708 4.31081 -0.103766 -0.023490 0.053784
2.50197 6.36603 4.70838 -1.147546 -0.389670 0.721875
-----------------------------------------------------------------------------------
total drift: -0.009850 0.008911 0.000093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2795414787 eV
energy without entropy= -90.3060830439 energy(sigma->0) = -90.28838867
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.214
2 1.236 2.970 0.005 4.211
3 1.231 2.986 0.004 4.221
4 1.250 2.912 0.010 4.173
5 0.669 0.953 0.308 1.930
6 0.672 0.958 0.306 1.936
7 0.675 0.961 0.298 1.934
8 0.687 0.976 0.202 1.866
9 0.152 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 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.155 0.001 0.000 0.156
15 0.149 0.001 0.000 0.150
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.146 0.005 0.000 0.151
--------------------------------------------------
tot 9.16 15.70 1.14 26.00
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 165.739
User time (sec): 164.712
System time (sec): 1.028
Elapsed time (sec): 165.894
Maximum memory used (kb): 895196.
Average memory used (kb): N/A
Minor page faults: 191409
Major page faults: 0
Voluntary context switches: 2466