iterations/neb0_image05_iter229_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 07:11:02
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 0.250 0.491- 6 1.64 5 1.65
2 0.569 0.502 0.507- 6 1.64 8 1.65
3 0.274 0.366 0.633- 5 1.63 7 1.64
4 0.175 0.602 0.530- 18 1.01 7 1.67
5 0.326 0.229 0.560- 9 1.48 10 1.49 3 1.63 1 1.65
6 0.605 0.346 0.470- 12 1.48 11 1.49 1 1.64 2 1.64
7 0.238 0.523 0.662- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.571 0.656 0.448- 17 1.50 16 1.50 15 1.50 2 1.65
9 0.338 0.122 0.662- 5 1.48
10 0.229 0.185 0.456- 5 1.49
11 0.647 0.337 0.327- 6 1.49
12 0.712 0.298 0.560- 6 1.48
13 0.136 0.524 0.771- 7 1.49
14 0.364 0.594 0.693- 7 1.48
15 0.494 0.739 0.547- 8 1.50
16 0.498 0.658 0.317- 8 1.50
17 0.711 0.707 0.430- 8 1.50
18 0.249 0.633 0.468- 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)
0.474301520 0.250438880 0.490832330
0.568882630 0.502227270 0.507084940
0.273831980 0.365687820 0.632900790
0.175053760 0.602456240 0.529783420
0.325999900 0.229172200 0.560050990
0.605322410 0.346304860 0.469689130
0.237937780 0.523095680 0.662097580
0.570606740 0.656087080 0.448182600
0.338210130 0.121809620 0.661687670
0.229342530 0.184882850 0.455658890
0.646783280 0.337106880 0.326823790
0.712131460 0.298224330 0.560310370
0.136351160 0.524234070 0.770952600
0.363702060 0.593985010 0.693208400
0.493966980 0.738878790 0.547191220
0.498402850 0.657943260 0.316606350
0.710542980 0.706883200 0.429711830
0.248715870 0.633099990 0.468285270
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)
0.47430152 0.25043888 0.49083233
0.56888263 0.50222727 0.50708494
0.27383198 0.36568782 0.63290079
0.17505376 0.60245624 0.52978342
0.32599990 0.22917220 0.56005099
0.60532241 0.34630486 0.46968913
0.23793778 0.52309568 0.66209758
0.57060674 0.65608708 0.44818260
0.33821013 0.12180962 0.66168767
0.22934253 0.18488285 0.45565889
0.64678328 0.33710688 0.32682379
0.71213146 0.29822433 0.56031037
0.13635116 0.52423407 0.77095260
0.36370206 0.59398501 0.69320840
0.49396698 0.73887879 0.54719122
0.49840285 0.65794326 0.31660635
0.71054298 0.70688320 0.42971183
0.24871587 0.63309999 0.46828527
position of ions in cartesian coordinates (Angst):
4.74301520 2.50438880 4.90832330
5.68882630 5.02227270 5.07084940
2.73831980 3.65687820 6.32900790
1.75053760 6.02456240 5.29783420
3.25999900 2.29172200 5.60050990
6.05322410 3.46304860 4.69689130
2.37937780 5.23095680 6.62097580
5.70606740 6.56087080 4.48182600
3.38210130 1.21809620 6.61687670
2.29342530 1.84882850 4.55658890
6.46783280 3.37106880 3.26823790
7.12131460 2.98224330 5.60310370
1.36351160 5.24234070 7.70952600
3.63702060 5.93985010 6.93208400
4.93966980 7.38878790 5.47191220
4.98402850 6.57943260 3.16606350
7.10542980 7.06883200 4.29711830
2.48715870 6.33099990 4.68285270
--------------------------------------------------------------------------------------------------------
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 1344
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) : 0.3670905E+03 (-0.1429379E+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 = 916.29444136
-Hartree energ DENC = -2712.73802265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85262457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00226679
eigenvalues EBANDS = -269.04563817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.09048989 eV
energy without entropy = 367.08822310 energy(sigma->0) = 367.08973429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3644119E+03 (-0.3510578E+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 = 916.29444136
-Hartree energ DENC = -2712.73802265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85262457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00279960
eigenvalues EBANDS = -633.45807892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.67858195 eV
energy without entropy = 2.67578235 energy(sigma->0) = 2.67764875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9806105E+02 (-0.9771770E+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 = 916.29444136
-Hartree energ DENC = -2712.73802265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85262457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01565778
eigenvalues EBANDS = -731.53199089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38247184 eV
energy without entropy = -95.39812963 energy(sigma->0) = -95.38769110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4580304E+01 (-0.4570235E+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 = 916.29444136
-Hartree energ DENC = -2712.73802265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85262457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02033218
eigenvalues EBANDS = -736.11696938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96277594 eV
energy without entropy = -99.98310812 energy(sigma->0) = -99.96955333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9345765E-01 (-0.9341364E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6573985 magnetization
Broyden mixing:
rms(total) = 0.22105E+01 rms(broyden)= 0.22095E+01
rms(prec ) = 0.27186E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2712.73802265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85262457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02006056
eigenvalues EBANDS = -736.21015542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05623359 eV
energy without entropy = -100.07629416 energy(sigma->0) = -100.06292045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8508801E+01 (-0.3072166E+01)
number of electron 49.9999997 magnetization
augmentation part 2.0925882 magnetization
Broyden mixing:
rms(total) = 0.11642E+01 rms(broyden)= 0.11638E+01
rms(prec ) = 0.12978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2814.65075171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55732759
PAW double counting = 3095.24226090 -3033.63023432
entropy T*S EENTRO = 0.02535924
eigenvalues EBANDS = -631.02098660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54743236 eV
energy without entropy = -91.57279160 energy(sigma->0) = -91.55588544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8180840E+00 (-0.1730473E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0109952 magnetization
Broyden mixing:
rms(total) = 0.48232E+00 rms(broyden)= 0.48226E+00
rms(prec ) = 0.58787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
1.1281 1.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2840.08836311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.59539922
PAW double counting = 4690.42864474 -4628.90531951
entropy T*S EENTRO = 0.02058857
eigenvalues EBANDS = -606.70989082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72934835 eV
energy without entropy = -90.74993692 energy(sigma->0) = -90.73621121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3764482E+00 (-0.5574461E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0336914 magnetization
Broyden mixing:
rms(total) = 0.16388E+00 rms(broyden)= 0.16386E+00
rms(prec ) = 0.22431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.2005 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2855.31483927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84329274
PAW double counting = 5418.72655881 -5357.21056335
entropy T*S EENTRO = 0.01683498
eigenvalues EBANDS = -592.34377663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35290017 eV
energy without entropy = -90.36973515 energy(sigma->0) = -90.35851183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8263479E-01 (-0.1309557E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0363942 magnetization
Broyden mixing:
rms(total) = 0.43135E-01 rms(broyden)= 0.43112E-01
rms(prec ) = 0.85445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
2.3704 1.1057 1.1057 1.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2871.06299291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84804023
PAW double counting = 5721.65216620 -5660.19559194
entropy T*S EENTRO = 0.01611444
eigenvalues EBANDS = -577.45759396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27026538 eV
energy without entropy = -90.28637982 energy(sigma->0) = -90.27563686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6519840E-02 (-0.4366924E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0257678 magnetization
Broyden mixing:
rms(total) = 0.31312E-01 rms(broyden)= 0.31296E-01
rms(prec ) = 0.54601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
2.2926 2.2926 0.9372 1.1367 1.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2879.60999182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20482480
PAW double counting = 5757.06906135 -5695.62642542
entropy T*S EENTRO = 0.01641450
eigenvalues EBANDS = -569.24722150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26374554 eV
energy without entropy = -90.28016005 energy(sigma->0) = -90.26921704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3490232E-02 (-0.7400722E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0292207 magnetization
Broyden mixing:
rms(total) = 0.12499E-01 rms(broyden)= 0.12495E-01
rms(prec ) = 0.32346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
2.6519 1.9994 1.0128 1.2017 1.2191 1.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2880.68702548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15164114
PAW double counting = 5702.08845863 -5640.61067580
entropy T*S EENTRO = 0.01697682
eigenvalues EBANDS = -568.15620364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26723577 eV
energy without entropy = -90.28421260 energy(sigma->0) = -90.27289471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2571628E-02 (-0.5845431E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0320777 magnetization
Broyden mixing:
rms(total) = 0.11832E-01 rms(broyden)= 0.11824E-01
rms(prec ) = 0.23443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.7148 2.5065 0.9477 1.1200 1.1200 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2883.32527967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23578869
PAW double counting = 5705.41342371 -5643.92774663
entropy T*S EENTRO = 0.01739613
eigenvalues EBANDS = -565.61298217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26980740 eV
energy without entropy = -90.28720353 energy(sigma->0) = -90.27560611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.2676666E-02 (-0.1336418E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0307968 magnetization
Broyden mixing:
rms(total) = 0.76282E-02 rms(broyden)= 0.76260E-02
rms(prec ) = 0.15519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6592
3.3774 2.5793 2.0052 0.9282 1.0862 1.0862 1.1057 1.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2884.40047455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22986862
PAW double counting = 5687.84456541 -5626.35542702
entropy T*S EENTRO = 0.01810334
eigenvalues EBANDS = -564.53871242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27248407 eV
energy without entropy = -90.29058740 energy(sigma->0) = -90.27851851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3416015E-02 (-0.1432800E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0297159 magnetization
Broyden mixing:
rms(total) = 0.61341E-02 rms(broyden)= 0.61282E-02
rms(prec ) = 0.10066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6666
4.0915 2.4370 2.4370 1.0224 1.0224 1.1221 1.1221 0.9677 0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2885.99330561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26341893
PAW double counting = 5696.30863221 -5634.81908540
entropy T*S EENTRO = 0.01946037
eigenvalues EBANDS = -562.98461314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27590008 eV
energy without entropy = -90.29536045 energy(sigma->0) = -90.28238687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1626830E-02 (-0.3467687E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0290489 magnetization
Broyden mixing:
rms(total) = 0.43909E-02 rms(broyden)= 0.43867E-02
rms(prec ) = 0.79219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6648
4.5055 2.6345 2.2871 1.0436 1.0436 1.0920 1.0920 1.1198 0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.38303839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27211397
PAW double counting = 5698.98362962 -5637.49583315
entropy T*S EENTRO = 0.02044651
eigenvalues EBANDS = -562.60443802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27752691 eV
energy without entropy = -90.29797342 energy(sigma->0) = -90.28434241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1356560E-02 (-0.4713501E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0301998 magnetization
Broyden mixing:
rms(total) = 0.38789E-02 rms(broyden)= 0.38696E-02
rms(prec ) = 0.78424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5822
4.6110 2.6356 2.2309 1.0592 1.0592 1.2408 1.1121 1.1121 0.8837 0.8837
0.5752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.33142201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25956530
PAW double counting = 5695.39407876 -5633.90387693
entropy T*S EENTRO = 0.02188139
eigenvalues EBANDS = -562.64870254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27888347 eV
energy without entropy = -90.30076486 energy(sigma->0) = -90.28617727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.2032119E-03 (-0.1323756E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0302022 magnetization
Broyden mixing:
rms(total) = 0.43650E-02 rms(broyden)= 0.43643E-02
rms(prec ) = 0.77360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
4.5935 1.3571 2.6240 2.3217 1.4483 0.9889 0.9889 1.0525 1.0525 0.9094
0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.31032667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25927595
PAW double counting = 5694.47024956 -5632.97987967
entropy T*S EENTRO = 0.02117903
eigenvalues EBANDS = -562.66877100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27868026 eV
energy without entropy = -90.29985929 energy(sigma->0) = -90.28573994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) :-0.4191631E-03 (-0.1036143E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0303426 magnetization
Broyden mixing:
rms(total) = 0.34919E-02 rms(broyden)= 0.34901E-02
rms(prec ) = 0.64749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7377
4.9266 2.8411 2.6220 2.6220 1.6189 0.9991 0.9991 1.1393 1.1393 1.1531
0.9715 0.8060 0.7522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.36485299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25967473
PAW double counting = 5696.80137562 -5635.31110701
entropy T*S EENTRO = 0.02045186
eigenvalues EBANDS = -562.61423418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27909942 eV
energy without entropy = -90.29955128 energy(sigma->0) = -90.28591671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) :-0.7472641E-03 (-0.4093141E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0304738 magnetization
Broyden mixing:
rms(total) = 0.44777E-02 rms(broyden)= 0.44671E-02
rms(prec ) = 0.62146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8902
5.5955 4.0740 3.1112 2.5977 1.6069 1.6069 1.1218 1.1218 0.9518 0.9096
0.9202 0.9202 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.44106401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25973367
PAW double counting = 5700.46247385 -5638.97177087
entropy T*S EENTRO = 0.01839134
eigenvalues EBANDS = -562.53720322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27984669 eV
energy without entropy = -90.29823803 energy(sigma->0) = -90.28597713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6655194E-03 (-0.5197406E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0299658 magnetization
Broyden mixing:
rms(total) = 0.56636E-02 rms(broyden)= 0.56547E-02
rms(prec ) = 0.69859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8320
5.7262 4.4552 3.1320 2.5537 1.7747 1.3342 0.9273 0.9273 1.1340 1.1340
1.0574 1.0574 0.9501 0.9014 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.44790924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25947756
PAW double counting = 5701.17003100 -5639.67928652
entropy T*S EENTRO = 0.01640427
eigenvalues EBANDS = -562.52882182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28051221 eV
energy without entropy = -90.29691647 energy(sigma->0) = -90.28598030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1222702E-03 (-0.2205967E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0304232 magnetization
Broyden mixing:
rms(total) = 0.73200E-02 rms(broyden)= 0.73189E-02
rms(prec ) = 0.86816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7798
5.8820 4.7504 3.1137 2.4914 1.7815 1.1442 1.1442 1.1476 1.0321 1.0321
0.8503 0.9400 0.9310 0.9310 0.6530 0.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.38560405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25600746
PAW double counting = 5699.74779234 -5638.25595707
entropy T*S EENTRO = 0.01591718
eigenvalues EBANDS = -562.58838288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28063448 eV
energy without entropy = -90.29655165 energy(sigma->0) = -90.28594020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1730454E-04 (-0.1264036E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0305026 magnetization
Broyden mixing:
rms(total) = 0.73110E-02 rms(broyden)= 0.73110E-02
rms(prec ) = 0.87327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6772
5.8916 4.7186 3.1154 2.4900 1.7829 0.9322 0.9322 1.0311 1.0311 1.1435
1.1435 1.1475 0.9396 0.8509 0.6535 0.6535 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.37551790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25550686
PAW double counting = 5699.45971660 -5637.96766881
entropy T*S EENTRO = 0.01583677
eigenvalues EBANDS = -562.59808325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28061717 eV
energy without entropy = -90.29645394 energy(sigma->0) = -90.28589609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.1789860E-04 (-0.7883158E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0304819 magnetization
Broyden mixing:
rms(total) = 0.79120E-02 rms(broyden)= 0.79119E-02
rms(prec ) = 0.93638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6817
5.2196 5.8811 3.1017 2.4853 1.7709 0.8510 0.8510 1.1430 1.1430 1.1398
1.0232 1.0232 0.9396 0.8479 0.8086 0.8086 0.6166 0.6166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.39454337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25614657
PAW double counting = 5699.38170775 -5637.89007781
entropy T*S EENTRO = 0.01620363
eigenvalues EBANDS = -562.57962859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28059927 eV
energy without entropy = -90.29680290 energy(sigma->0) = -90.28600048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.4153400E-04 (-0.3164722E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0304779 magnetization
Broyden mixing:
rms(total) = 0.84271E-02 rms(broyden)= 0.84267E-02
rms(prec ) = 0.99171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
5.1520 5.8716 3.1114 2.4880 1.7772 1.0319 1.0319 1.1460 1.1460 1.1596
1.0303 1.0303 0.9354 0.8543 0.7850 0.7850 0.6202 0.6202 0.5893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.40416236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25596699
PAW double counting = 5699.15185282 -5637.66034573
entropy T*S EENTRO = 0.01684942
eigenvalues EBANDS = -562.57031143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28055774 eV
energy without entropy = -90.29740716 energy(sigma->0) = -90.28617421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1737475E-04 (-0.6120685E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0305785 magnetization
Broyden mixing:
rms(total) = 0.79117E-02 rms(broyden)= 0.79113E-02
rms(prec ) = 0.92846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6537
5.9012 3.2884 3.2884 3.1296 2.5056 1.7644 1.1410 1.1410 1.2049 1.1520
1.1520 1.0336 1.0336 0.8196 0.8196 0.9366 0.8387 0.7099 0.7099 0.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.39424547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25498015
PAW double counting = 5699.27620170 -5637.78417848
entropy T*S EENTRO = 0.01730556
eigenvalues EBANDS = -562.58019638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28054036 eV
energy without entropy = -90.29784593 energy(sigma->0) = -90.28630889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.7393428E-04 (-0.3076582E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0305090 magnetization
Broyden mixing:
rms(total) = 0.80491E-02 rms(broyden)= 0.80478E-02
rms(prec ) = 0.95686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8438
7.3744 5.8831 3.1617 2.5013 2.5013 2.5189 1.7711 1.0617 1.0617 1.0818
1.0818 1.1494 1.1494 1.1497 0.7778 0.7778 0.9408 0.8373 0.6558 0.6558
0.6276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.42310523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25579461
PAW double counting = 5700.26474906 -5638.77287949
entropy T*S EENTRO = 0.01835649
eigenvalues EBANDS = -562.55297442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28046643 eV
energy without entropy = -90.29882292 energy(sigma->0) = -90.28658526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5717847E-03 (-0.8549394E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0305600 magnetization
Broyden mixing:
rms(total) = 0.79035E-02 rms(broyden)= 0.78843E-02
rms(prec ) = 0.97455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7693
7.4746 5.8858 3.1655 2.5287 2.5287 2.5211 1.7683 1.0585 1.0585 1.0822
1.0822 1.1501 1.1501 1.1553 0.7777 0.7777 0.9407 0.8376 0.6558 0.6558
0.6212 0.0480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.37336792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25859236
PAW double counting = 5697.36352751 -5635.87339913
entropy T*S EENTRO = 0.01348483
eigenvalues EBANDS = -562.59946842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28103821 eV
energy without entropy = -90.29452305 energy(sigma->0) = -90.28553316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3488323E-03 (-0.1954761E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0301106 magnetization
Broyden mixing:
rms(total) = 0.12242E-01 rms(broyden)= 0.12240E-01
rms(prec ) = 0.15724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
6.2656 5.3654 1.8551 3.0937 1.9535 1.9535 2.5209 1.7663 1.0242 1.0242
1.1810 1.1810 1.1146 1.1146 1.0868 0.9573 0.8848 0.7397 0.7397 0.6549
0.6549 0.4600 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.38043801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25954019
PAW double counting = 5697.70153509 -5636.21189156
entropy T*S EENTRO = 0.01318364
eigenvalues EBANDS = -562.59290896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28138705 eV
energy without entropy = -90.29457069 energy(sigma->0) = -90.28578159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1408391E-03 (-0.1717368E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0298594 magnetization
Broyden mixing:
rms(total) = 0.12648E-01 rms(broyden)= 0.12648E-01
rms(prec ) = 0.15706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8090
6.4423 5.4469 5.4469 3.2150 2.3169 2.3169 2.5187 1.7884 1.1713 1.1713
1.0445 1.0445 1.1051 1.1051 0.9819 0.9819 0.7509 0.7509 0.8209 0.7555
0.7555 0.5867 0.4492 0.4492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.44260000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26197818
PAW double counting = 5698.23917223 -5636.75036338
entropy T*S EENTRO = 0.01379295
eigenvalues EBANDS = -562.53281875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28124621 eV
energy without entropy = -90.29503916 energy(sigma->0) = -90.28584386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1042423E-02 (-0.6503660E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0299432 magnetization
Broyden mixing:
rms(total) = 0.82379E-02 rms(broyden)= 0.81524E-02
rms(prec ) = 0.11993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8280
6.8584 5.9935 5.9935 3.3461 2.5591 2.3893 2.3893 1.8634 1.1856 1.1856
1.0391 1.0391 1.1004 1.1004 0.7572 0.7572 0.9658 0.9658 0.7931 0.7931
0.7588 0.6474 0.4363 0.4363 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.43935152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25592655
PAW double counting = 5701.22501350 -5639.73251481
entropy T*S EENTRO = 0.02277807
eigenvalues EBANDS = -562.54164813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28020379 eV
energy without entropy = -90.30298185 energy(sigma->0) = -90.28779647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9496385E-04 (-0.5529887E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0301078 magnetization
Broyden mixing:
rms(total) = 0.92128E-02 rms(broyden)= 0.91917E-02
rms(prec ) = 0.13528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7959
6.9958 6.3746 6.3746 3.4270 2.5611 2.1512 2.1512 1.9653 1.1971 1.1971
1.1119 1.1119 1.0253 1.0253 0.9818 0.9818 0.8735 0.8735 0.7579 0.7579
0.6744 0.6744 0.4381 0.4381 0.2391 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.49511832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25733606
PAW double counting = 5701.76273118 -5640.27127183
entropy T*S EENTRO = 0.02506215
eigenvalues EBANDS = -562.48863054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28029875 eV
energy without entropy = -90.30536090 energy(sigma->0) = -90.28865280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2491203E-03 (-0.2385866E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0299574 magnetization
Broyden mixing:
rms(total) = 0.97046E-02 rms(broyden)= 0.97017E-02
rms(prec ) = 0.14238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
6.9958 6.3797 6.3797 3.4293 2.5619 2.1478 2.1478 1.9657 1.1977 1.1977
1.1122 1.1122 1.0254 1.0254 0.9825 0.9825 0.8729 0.8729 0.7578 0.7578
0.6742 0.6742 0.4379 0.4379 0.0073 0.3339 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.51046829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25716657
PAW double counting = 5702.02935508 -5640.53803479
entropy T*S EENTRO = 0.02587920
eigenvalues EBANDS = -562.47353995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28004963 eV
energy without entropy = -90.30592883 energy(sigma->0) = -90.28867603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3689565E-05 (-0.4819132E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0299574 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.29444136
-Hartree energ DENC = -2886.51032566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25717135
PAW double counting = 5702.02935749 -5640.53803429
entropy T*S EENTRO = 0.02587607
eigenvalues EBANDS = -562.47368345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28004594 eV
energy without entropy = -90.30592201 energy(sigma->0) = -90.28867130
--------------------------------------------------------------------------------------------------------
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 -79.7746 2 -79.8181 3 -79.6061 4 -79.4263 5 -93.1370
6 -93.1918 7 -92.8314 8 -92.9341 9 -39.6367 10 -39.6712
11 -39.7514 12 -39.7529 13 -39.5591 14 -39.3580 15 -39.8378
16 -39.8583 17 -39.8936 18 -43.4416
E-fermi : -5.7784 XC(G=0): -2.6325 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1997 2.00000
2 -23.8851 2.00000
3 -23.6333 2.00000
4 -23.3149 2.00000
5 -14.1077 2.00000
6 -13.4239 2.00000
7 -12.4170 2.00000
8 -11.4107 2.00000
9 -10.5783 2.00000
10 -9.7057 2.00000
11 -9.6728 2.00000
12 -9.2880 2.00000
13 -8.9184 2.00000
14 -8.7888 2.00000
15 -8.4450 2.00000
16 -8.0848 2.00000
17 -7.8396 2.00000
18 -7.8209 2.00000
19 -7.2268 2.00000
20 -6.8913 2.00000
21 -6.7165 2.00000
22 -6.5878 2.00000
23 -6.2883 2.00185
24 -6.0541 2.06506
25 -5.9222 1.93252
26 -0.1704 0.00000
27 0.0843 0.00000
28 0.3403 0.00000
29 0.5660 0.00000
30 0.7076 0.00000
31 1.3062 0.00000
32 1.4050 0.00000
33 1.5656 0.00000
34 1.6497 0.00000
35 1.8702 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2002 2.00000
2 -23.8855 2.00000
3 -23.6338 2.00000
4 -23.3154 2.00000
5 -14.1078 2.00000
6 -13.4244 2.00000
7 -12.4177 2.00000
8 -11.4103 2.00000
9 -10.5795 2.00000
10 -9.7046 2.00000
11 -9.6720 2.00000
12 -9.2883 2.00000
13 -8.9220 2.00000
14 -8.7898 2.00000
15 -8.4463 2.00000
16 -8.0888 2.00000
17 -7.8363 2.00000
18 -7.8180 2.00000
19 -7.2296 2.00000
20 -6.8936 2.00000
21 -6.7180 2.00000
22 -6.5889 2.00000
23 -6.2887 2.00183
24 -6.0544 2.06497
25 -5.9245 1.93991
26 -0.0638 0.00000
27 0.2154 0.00000
28 0.3232 0.00000
29 0.5578 0.00000
30 0.8136 0.00000
31 0.9499 0.00000
32 1.2184 0.00000
33 1.4901 0.00000
34 1.6298 0.00000
35 1.7084 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2002 2.00000
2 -23.8855 2.00000
3 -23.6340 2.00000
4 -23.3154 2.00000
5 -14.1074 2.00000
6 -13.4245 2.00000
7 -12.4185 2.00000
8 -11.4110 2.00000
9 -10.5747 2.00000
10 -9.7132 2.00000
11 -9.6715 2.00000
12 -9.2876 2.00000
13 -8.9158 2.00000
14 -8.7900 2.00000
15 -8.4476 2.00000
16 -8.0919 2.00000
17 -7.8418 2.00000
18 -7.8157 2.00000
19 -7.2273 2.00000
20 -6.8873 2.00000
21 -6.7212 2.00000
22 -6.5872 2.00000
23 -6.2909 2.00174
24 -6.0524 2.06562
25 -5.9203 1.92627
26 -0.1434 0.00000
27 0.1172 0.00000
28 0.5291 0.00000
29 0.5836 0.00000
30 0.6234 0.00000
31 1.0669 0.00000
32 1.3269 0.00000
33 1.4358 0.00000
34 1.5502 0.00000
35 1.7887 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2002 2.00000
2 -23.8856 2.00000
3 -23.6338 2.00000
4 -23.3154 2.00000
5 -14.1079 2.00000
6 -13.4241 2.00000
7 -12.4175 2.00000
8 -11.4114 2.00000
9 -10.5786 2.00000
10 -9.7060 2.00000
11 -9.6733 2.00000
12 -9.2885 2.00000
13 -8.9189 2.00000
14 -8.7893 2.00000
15 -8.4456 2.00000
16 -8.0854 2.00000
17 -7.8404 2.00000
18 -7.8215 2.00000
19 -7.2273 2.00000
20 -6.8922 2.00000
21 -6.7170 2.00000
22 -6.5883 2.00000
23 -6.2893 2.00181
24 -6.0547 2.06487
25 -5.9232 1.93591
26 -0.1775 0.00000
27 0.0861 0.00000
28 0.5027 0.00000
29 0.6550 0.00000
30 0.7454 0.00000
31 0.9290 0.00000
32 1.3610 0.00000
33 1.5183 0.00000
34 1.6582 0.00000
35 1.7473 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2001 2.00000
2 -23.8854 2.00000
3 -23.6340 2.00000
4 -23.3154 2.00000
5 -14.1074 2.00000
6 -13.4246 2.00000
7 -12.4187 2.00000
8 -11.4100 2.00000
9 -10.5755 2.00000
10 -9.7117 2.00000
11 -9.6701 2.00000
12 -9.2874 2.00000
13 -8.9188 2.00000
14 -8.7904 2.00000
15 -8.4481 2.00000
16 -8.0955 2.00000
17 -7.8381 2.00000
18 -7.8122 2.00000
19 -7.2293 2.00000
20 -6.8885 2.00000
21 -6.7218 2.00000
22 -6.5878 2.00000
23 -6.2908 2.00175
24 -6.0516 2.06589
25 -5.9219 1.93163
26 -0.0228 0.00000
27 0.1905 0.00000
28 0.4517 0.00000
29 0.6584 0.00000
30 0.7505 0.00000
31 1.0085 0.00000
32 1.2138 0.00000
33 1.2769 0.00000
34 1.4304 0.00000
35 1.5106 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2001 2.00000
2 -23.8854 2.00000
3 -23.6339 2.00000
4 -23.3154 2.00000
5 -14.1074 2.00000
6 -13.4245 2.00000
7 -12.4185 2.00000
8 -11.4111 2.00000
9 -10.5745 2.00000
10 -9.7130 2.00000
11 -9.6716 2.00000
12 -9.2876 2.00000
13 -8.9157 2.00000
14 -8.7898 2.00000
15 -8.4477 2.00000
16 -8.0919 2.00000
17 -7.8418 2.00000
18 -7.8156 2.00000
19 -7.2271 2.00000
20 -6.8875 2.00000
21 -6.7210 2.00000
22 -6.5870 2.00000
23 -6.2912 2.00173
24 -6.0522 2.06570
25 -5.9204 1.92653
26 -0.1536 0.00000
27 0.1181 0.00000
28 0.5382 0.00000
29 0.7443 0.00000
30 0.8409 0.00000
31 1.0211 0.00000
32 1.1062 0.00000
33 1.3266 0.00000
34 1.4197 0.00000
35 1.6137 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2001 2.00000
2 -23.8854 2.00000
3 -23.6338 2.00000
4 -23.3155 2.00000
5 -14.1078 2.00000
6 -13.4243 2.00000
7 -12.4177 2.00000
8 -11.4104 2.00000
9 -10.5794 2.00000
10 -9.7046 2.00000
11 -9.6721 2.00000
12 -9.2883 2.00000
13 -8.9220 2.00000
14 -8.7896 2.00000
15 -8.4463 2.00000
16 -8.0889 2.00000
17 -7.8364 2.00000
18 -7.8179 2.00000
19 -7.2293 2.00000
20 -6.8940 2.00000
21 -6.7177 2.00000
22 -6.5888 2.00000
23 -6.2891 2.00182
24 -6.0538 2.06515
25 -5.9244 1.93967
26 -0.0692 0.00000
27 0.1705 0.00000
28 0.4644 0.00000
29 0.6046 0.00000
30 0.9247 0.00000
31 1.0124 0.00000
32 1.0923 0.00000
33 1.3293 0.00000
34 1.5224 0.00000
35 1.6555 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1998 2.00000
2 -23.8849 2.00000
3 -23.6335 2.00000
4 -23.3151 2.00000
5 -14.1072 2.00000
6 -13.4244 2.00000
7 -12.4185 2.00000
8 -11.4096 2.00000
9 -10.5751 2.00000
10 -9.7113 2.00000
11 -9.6700 2.00000
12 -9.2872 2.00000
13 -8.9186 2.00000
14 -8.7899 2.00000
15 -8.4479 2.00000
16 -8.0951 2.00000
17 -7.8375 2.00000
18 -7.8117 2.00000
19 -7.2286 2.00000
20 -6.8883 2.00000
21 -6.7210 2.00000
22 -6.5871 2.00000
23 -6.2903 2.00177
24 -6.0507 2.06616
25 -5.9214 1.92982
26 -0.0277 0.00000
27 0.1662 0.00000
28 0.4827 0.00000
29 0.7838 0.00000
30 0.9363 0.00000
31 1.0507 0.00000
32 1.1190 0.00000
33 1.2566 0.00000
34 1.2728 0.00000
35 1.5508 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
13.695 -16.781 -0.037 -0.022 0.006 0.046 0.027 -0.008
-16.781 20.593 0.046 0.028 -0.008 -0.059 -0.035 0.010
-0.037 0.046 -10.274 0.011 -0.053 12.695 -0.014 0.071
-0.022 0.028 0.011 -10.254 0.044 -0.014 12.669 -0.059
0.006 -0.008 -0.053 0.044 -10.371 0.071 -0.059 12.824
0.046 -0.059 12.695 -0.014 0.071 -15.607 0.019 -0.096
0.027 -0.035 -0.014 12.669 -0.059 0.019 -15.571 0.079
-0.008 0.010 0.071 -0.059 12.824 -0.096 0.079 -15.780
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.128 0.076 -0.019 0.051 0.031 -0.008
0.572 0.139 0.118 0.071 -0.021 0.023 0.014 -0.004
0.128 0.118 2.282 -0.023 0.109 0.289 -0.015 0.073
0.076 0.071 -0.023 2.249 -0.089 -0.015 0.263 -0.061
-0.019 -0.021 0.109 -0.089 2.477 0.073 -0.061 0.422
0.051 0.023 0.289 -0.015 0.073 0.041 -0.005 0.021
0.031 0.014 -0.015 0.263 -0.061 -0.005 0.036 -0.017
-0.008 -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 635.33791 997.83797 -716.88344 -57.65023 -74.63708 -407.15194
Hartree 1303.35475 1428.13841 155.17941 -44.70329 -41.45380 -273.04299
E(xc) -203.94936 -203.39453 -204.26943 -0.00956 -0.08818 -0.38982
Local -2517.92068 -2983.69221 -28.18177 103.36821 110.17973 662.98545
n-local 17.14876 16.72573 17.07416 0.77495 -1.10636 -0.59837
augment 7.16221 6.74901 7.59124 -0.20003 0.46718 0.93211
Kinetic 747.31012 727.07899 758.47097 -2.01181 6.56065 18.52836
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0232284 -3.0235663 -3.4857971 -0.4317636 -0.0778554 1.2628021
in kB -6.4459254 -4.8442894 -5.5848651 -0.6917619 -0.1247382 2.0232329
external PRESSURE = -5.6250266 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
-----------------------------------------------------------------------------------------------
-.498E+02 0.171E+03 0.769E+02 0.523E+02 -.186E+03 -.858E+02 -.278E+01 0.149E+02 0.887E+01 -.486E-02 -.395E-01 -.120E-01
-.863E+02 -.710E+02 -.391E+02 0.788E+02 0.712E+02 0.583E+02 0.754E+01 -.301E+00 -.192E+02 0.812E-01 -.137E+00 -.650E-01
0.930E+02 0.664E+02 -.118E+03 -.967E+02 -.694E+02 0.128E+03 0.351E+01 0.297E+01 -.938E+01 0.535E-01 -.226E+00 -.644E-01
0.162E+03 -.120E+03 0.752E+02 -.200E+03 0.124E+03 -.774E+02 0.396E+02 -.389E+01 0.156E+01 -.344E-01 0.456E-01 -.961E-01
0.813E+02 0.156E+03 -.233E+01 -.834E+02 -.159E+03 0.287E+01 0.220E+01 0.339E+01 -.461E+00 0.136E-01 -.858E-01 -.355E-01
-.154E+03 0.639E+02 0.573E+02 0.158E+03 -.650E+02 -.584E+02 -.336E+01 0.110E+01 0.109E+01 0.132E-01 -.513E-01 -.120E-01
0.401E+02 -.721E+02 -.142E+03 -.385E+02 0.756E+02 0.144E+03 -.160E+01 -.329E+01 -.208E+01 -.324E-01 -.657E-01 -.420E-01
-.430E+02 -.145E+03 0.602E+02 0.424E+02 0.148E+03 -.612E+02 0.482E+00 -.233E+01 0.112E+01 0.318E-01 -.689E-02 -.320E-01
0.378E+01 0.409E+02 -.323E+02 -.347E+01 -.432E+02 0.346E+02 -.250E+00 0.232E+01 -.218E+01 0.276E-02 0.752E-02 -.162E-01
0.342E+02 0.267E+02 0.311E+02 -.362E+02 -.276E+02 -.334E+02 0.206E+01 0.965E+00 0.219E+01 0.154E-01 -.283E-02 0.679E-02
-.246E+02 0.107E+02 0.478E+02 0.254E+02 -.109E+02 -.508E+02 -.877E+00 0.219E+00 0.302E+01 -.425E-02 -.578E-02 0.118E-01
-.418E+02 0.205E+02 -.222E+02 0.442E+02 -.215E+02 0.243E+02 -.232E+01 0.106E+01 -.197E+01 -.114E-01 -.266E-02 -.101E-01
0.314E+02 -.714E+01 -.432E+02 -.335E+02 0.723E+01 0.454E+02 0.216E+01 -.108E-01 -.235E+01 -.175E-01 -.849E-02 0.157E-01
-.226E+02 -.302E+02 -.342E+02 0.254E+02 0.317E+02 0.351E+02 -.276E+01 -.156E+01 -.636E+00 0.237E-01 0.748E-02 0.324E-02
0.432E+01 -.365E+02 -.182E+02 -.572E+01 0.382E+02 0.201E+02 0.156E+01 -.167E+01 -.206E+01 0.104E-01 0.141E-01 -.883E-02
0.910E+01 -.165E+02 0.431E+02 -.105E+02 0.166E+02 -.458E+02 0.144E+01 -.359E-01 0.267E+01 0.478E-02 -.183E-02 -.435E-02
-.346E+02 -.241E+02 0.105E+02 0.373E+02 0.251E+02 -.108E+02 -.288E+01 -.105E+01 0.381E+00 0.133E-02 0.184E-05 -.336E-02
-.409E+02 -.432E+02 0.654E+02 0.448E+02 0.452E+02 -.692E+02 -.511E+01 -.231E+01 0.457E+01 -.586E-02 0.228E-02 -.156E-01
-----------------------------------------------------------------------------------------------
-.387E+02 -.995E+01 0.152E+02 0.142E-13 -.568E-13 -.711E-13 0.386E+02 0.105E+02 -.148E+02 0.141E+00 -.557E+00 -.380E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74302 2.50439 4.90832 -0.263594 -0.003405 0.004782
5.68883 5.02227 5.07085 0.149682 -0.173900 -0.007629
2.73832 3.65688 6.32901 -0.070910 -0.291942 -0.114833
1.75054 6.02456 5.29783 1.002084 0.193218 -0.822094
3.26000 2.29172 5.60051 0.089958 0.096536 0.040596
6.05322 3.46305 4.69689 -0.037734 -0.042528 -0.054624
2.37938 5.23096 6.62098 0.048525 0.200742 -0.047274
5.70607 6.56087 4.48183 -0.104805 0.181305 0.009442
3.38210 1.21810 6.61688 0.056912 -0.022879 0.136658
2.29343 1.84883 4.55659 0.038959 0.128325 -0.092963
6.46783 3.37107 3.26824 -0.007776 0.008539 -0.018766
7.12131 2.98224 5.60310 0.106042 0.009561 0.087099
1.36351 5.24234 7.70953 0.015922 0.078010 -0.175950
3.63702 5.93985 6.93208 0.107270 -0.044098 0.318673
4.93967 7.38879 5.47191 0.175646 0.012942 -0.178093
4.98403 6.57943 3.16606 0.057128 0.056107 0.036725
7.10543 7.06883 4.29712 -0.162486 -0.042141 0.044920
2.48716 6.33100 4.68285 -1.200822 -0.344391 0.833333
-----------------------------------------------------------------------------------
total drift: -0.004174 0.001496 0.005036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2800459395 eV
energy without entropy= -90.3059220079 energy(sigma->0) = -90.28867130
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.236 2.971 0.005 4.212
3 1.231 2.987 0.004 4.223
4 1.250 2.912 0.010 4.172
5 0.669 0.953 0.308 1.930
6 0.672 0.960 0.309 1.940
7 0.675 0.963 0.299 1.938
8 0.687 0.975 0.201 1.864
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 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
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 0.149
18 0.145 0.005 0.000 0.150
--------------------------------------------------
tot 9.16 15.71 1.14 26.01
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): 165.406
User time (sec): 164.282
System time (sec): 1.124
Elapsed time (sec): 165.530
Maximum memory used (kb): 898760.
Average memory used (kb): N/A
Minor page faults: 203793
Major page faults: 0
Voluntary context switches: 2783