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 2024.09.06 12:35:45
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 1.11 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 C 08Apr2002
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 N 08Apr2002
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 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 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.324 0.501 0.544- 14 1.67 11 1.74 3 1.82 4 1.85
2 0.504 0.535 0.506- 15 1.61 13 1.70 4 1.95 3 2.12
3 0.417 0.447 0.648- 17 1.09 16 1.14 1 1.82 2 2.12
4 0.395 0.556 0.402- 19 1.10 18 1.11 1 1.85 2 1.95
5 0.489 0.771 0.674- 21 1.12 22 1.12 20 1.14 13 1.43
6 0.223 0.642 0.707- 24 1.09 23 1.12 25 1.12 14 1.42
7 0.565 0.169 0.389- 28 1.14 27 1.18 26 1.18 12 1.49
8 0.593 0.207 0.638- 31 1.08 29 1.14 30 1.17 12 1.51
9 0.224 0.267 0.582- 34 1.10 33 1.10 32 1.11 11 1.45
10 0.192 0.402 0.377- 36 1.10 35 1.11 37 1.11 11 1.47
11 0.249 0.377 0.495- 9 1.45 10 1.47 1 1.74
12 0.564 0.263 0.505- 39 1.03 7 1.49 8 1.51
13 0.533 0.675 0.591- 5 1.43 2 1.70
14 0.282 0.646 0.597- 6 1.42 1 1.67
15 0.595 0.499 0.430- 38 1.21 2 1.61
16 0.426 0.490 0.753- 3 1.14
17 0.435 0.342 0.651- 3 1.09
18 0.398 0.655 0.353- 4 1.11
19 0.412 0.484 0.322- 4 1.10
20 0.427 0.813 0.624- 5 1.14
21 0.540 0.849 0.696- 5 1.12
22 0.467 0.721 0.769- 5 1.12
23 0.257 0.611 0.802- 6 1.12
24 0.201 0.745 0.722- 6 1.09
25 0.162 0.581 0.688- 6 1.12
26 0.641 0.148 0.371- 7 1.18
27 0.528 0.229 0.305- 7 1.18
28 0.532 0.071 0.418- 7 1.14
29 0.574 0.278 0.723- 8 1.14
30 0.669 0.187 0.635- 8 1.17
31 0.566 0.109 0.656- 8 1.08
32 0.268 0.260 0.671- 9 1.11
33 0.226 0.176 0.521- 9 1.10
34 0.154 0.279 0.613- 9 1.10
35 0.196 0.310 0.315- 10 1.11
36 0.217 0.490 0.323- 10 1.10
37 0.123 0.417 0.410- 10 1.11
38 0.641 0.598 0.429- 15 1.21
39 0.613 0.334 0.498- 12 1.03
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.324171800 0.501336450 0.543722610
0.503629300 0.534803080 0.505673000
0.416589440 0.447004870 0.647595240
0.394821760 0.555999680 0.401829050
0.488706540 0.770634450 0.674023570
0.223155210 0.642095560 0.707155820
0.564834220 0.169389870 0.389402260
0.592637450 0.207401540 0.638487140
0.223677130 0.267343250 0.582209510
0.192310140 0.401853720 0.377384560
0.249015070 0.377483460 0.495298080
0.564114260 0.263360390 0.505030270
0.533371200 0.675294760 0.590511180
0.282452870 0.646357170 0.597072180
0.595215840 0.499107730 0.430071620
0.425705290 0.489914470 0.752776810
0.435363320 0.341836260 0.650611050
0.397896240 0.655396340 0.352762030
0.411846910 0.483532280 0.322495200
0.426679680 0.812575740 0.623981390
0.539572120 0.849292380 0.696072890
0.467303600 0.720948170 0.769345930
0.256883780 0.610577540 0.801736360
0.201212470 0.744681470 0.721924660
0.162040890 0.580572050 0.687798760
0.641377840 0.148434710 0.371087340
0.527524060 0.228759760 0.304751050
0.531913450 0.070968370 0.417637870
0.573643270 0.277952740 0.723253450
0.669085630 0.187136770 0.634828450
0.565560010 0.108599950 0.656074970
0.267799590 0.260329870 0.671095930
0.226318840 0.175601120 0.521391030
0.153658200 0.279260460 0.613032020
0.195585370 0.310471750 0.315145190
0.217448310 0.489584980 0.323222040
0.122549740 0.417045960 0.410112290
0.641158770 0.598474430 0.429139530
0.613408540 0.334365930 0.497595950
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
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.333333333
Length of vectors
0.033333333 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 10 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 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.333333 0.000000 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.500000 0.333333 0.333333 2.000000
0.500000 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.033333 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 2.000000
0.000000 0.000000 0.033333 2.000000
0.033333 0.033333 0.000000 2.000000
0.033333 0.000000 0.033333 2.000000
0.000000 0.033333 0.033333 2.000000
0.000000 -0.033333 0.033333 2.000000
0.033333 0.033333 0.033333 2.000000
0.033333 -0.033333 0.033333 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -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= -0.514E-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 = 28.09 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 92.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.46 259.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.645615 1.220036 5.671165 0.416819
Thomas-Fermi vector in A = 1.713329
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 20
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.03333333 0.00000000 0.00000000 0.056
0.00000000 0.03333333 0.00000000 0.111
0.00000000 0.00000000 0.03333333 0.111
0.03333333 0.03333333 0.00000000 0.111
0.03333333 0.00000000 0.03333333 0.111
0.00000000 0.03333333 0.03333333 0.111
0.00000000 -0.03333333 0.03333333 0.111
0.03333333 0.03333333 0.03333333 0.111
0.03333333 -0.03333333 0.03333333 0.111
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.111
0.00000000 0.00000000 0.33333333 0.111
0.50000000 0.33333333 0.00000000 0.111
0.50000000 0.00000000 0.33333333 0.111
0.00000000 0.33333333 0.33333333 0.111
0.00000000 -0.33333333 0.33333333 0.111
0.50000000 0.33333333 0.33333333 0.111
0.50000000 -0.33333333 0.33333333 0.111
position of ions in fractional coordinates (direct lattice)
0.32417180 0.50133645 0.54372261
0.50362930 0.53480308 0.50567300
0.41658944 0.44700487 0.64759524
0.39482176 0.55599968 0.40182905
0.48870654 0.77063445 0.67402357
0.22315521 0.64209556 0.70715582
0.56483422 0.16938987 0.38940226
0.59263745 0.20740154 0.63848714
0.22367713 0.26734325 0.58220951
0.19231014 0.40185372 0.37738456
0.24901507 0.37748346 0.49529808
0.56411426 0.26336039 0.50503027
0.53337120 0.67529476 0.59051118
0.28245287 0.64635717 0.59707218
0.59521584 0.49910773 0.43007162
0.42570529 0.48991447 0.75277681
0.43536332 0.34183626 0.65061105
0.39789624 0.65539634 0.35276203
0.41184691 0.48353228 0.32249520
0.42667968 0.81257574 0.62398139
0.53957212 0.84929238 0.69607289
0.46730360 0.72094817 0.76934593
0.25688378 0.61057754 0.80173636
0.20121247 0.74468147 0.72192466
0.16204089 0.58057205 0.68779876
0.64137784 0.14843471 0.37108734
0.52752406 0.22875976 0.30475105
0.53191345 0.07096837 0.41763787
0.57364327 0.27795274 0.72325345
0.66908563 0.18713677 0.63482845
0.56556001 0.10859995 0.65607497
0.26779959 0.26032987 0.67109593
0.22631884 0.17560112 0.52139103
0.15365820 0.27926046 0.61303202
0.19558537 0.31047175 0.31514519
0.21744831 0.48958498 0.32322204
0.12254974 0.41704596 0.41011229
0.64115877 0.59847443 0.42913953
0.61340854 0.33436593 0.49759595
position of ions in cartesian coordinates (Angst):
4.86257700 5.01336450 5.43722610
7.55443950 5.34803080 5.05673000
6.24884160 4.47004870 6.47595240
5.92232640 5.55999680 4.01829050
7.33059810 7.70634450 6.74023570
3.34732815 6.42095560 7.07155820
8.47251330 1.69389870 3.89402260
8.88956175 2.07401540 6.38487140
3.35515695 2.67343250 5.82209510
2.88465210 4.01853720 3.77384560
3.73522605 3.77483460 4.95298080
8.46171390 2.63360390 5.05030270
8.00056800 6.75294760 5.90511180
4.23679305 6.46357170 5.97072180
8.92823760 4.99107730 4.30071620
6.38557935 4.89914470 7.52776810
6.53044980 3.41836260 6.50611050
5.96844360 6.55396340 3.52762030
6.17770365 4.83532280 3.22495200
6.40019520 8.12575740 6.23981390
8.09358180 8.49292380 6.96072890
7.00955400 7.20948170 7.69345930
3.85325670 6.10577540 8.01736360
3.01818705 7.44681470 7.21924660
2.43061335 5.80572050 6.87798760
9.62066760 1.48434710 3.71087340
7.91286090 2.28759760 3.04751050
7.97870175 0.70968370 4.17637870
8.60464905 2.77952740 7.23253450
10.03628445 1.87136770 6.34828450
8.48340015 1.08599950 6.56074970
4.01699385 2.60329870 6.71095930
3.39478260 1.75601120 5.21391030
2.30487300 2.79260460 6.13032020
2.93378055 3.10471750 3.15145190
3.26172465 4.89584980 3.23222040
1.83824610 4.17045960 4.10112290
9.61738155 5.98474430 4.29139530
9.20112810 3.34365930 4.97595950
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 27144
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 27324
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 27324
k-point 5 : 0.5000 0.3333 0.0000 plane waves: 27282
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 27282
k-point 7 : 0.0000 0.3333 0.3333 plane waves: 27227
k-point 8 : 0.0000-0.3333 0.3333 plane waves: 27227
k-point 9 : 0.5000 0.3333 0.3333 plane waves: 27196
k-point 10 : 0.5000-0.3333 0.3333 plane waves: 27196
maximum and minimum number of plane-waves per node : 27324 27144
maximum number of plane-waves: 27324
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 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 98 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 202610. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4272. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 119. kBytes
wavefun : 97025. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2428
Maximum index for augmentation-charges 1453 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1509
total energy-change (2. order) : 0.6119246E+03 (-0.2804448E+04)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6337.54555625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.87146979
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = -0.00322256
eigenvalues EBANDS = -559.31886519
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 611.92463507 eV
energy without entropy = 611.92785763 energy(sigma->0) = 611.92570926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.6815789E+03 (-0.6564798E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6337.54555625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.87146979
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00906511
eigenvalues EBANDS = -1240.91003141
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.65424348 eV
energy without entropy = -69.66330859 energy(sigma->0) = -69.65726518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1542531E+03 (-0.1533811E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6337.54555625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.87146979
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02375768
eigenvalues EBANDS = -1395.17783028
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -223.90734977 eV
energy without entropy = -223.93110745 energy(sigma->0) = -223.91526900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) :-0.7294847E+01 (-0.7264095E+01)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6337.54555625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.87146979
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02570252
eigenvalues EBANDS = -1402.47462209
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -231.20219675 eV
energy without entropy = -231.22789926 energy(sigma->0) = -231.21076425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2205607E+00 (-0.2204057E+00)
number of electron 92.0000040 magnetization
augmentation part 3.9517465 magnetization
Broyden mixing:
rms(total) = 0.26758E+01 rms(broyden)= 0.26739E+01
rms(prec ) = 0.31012E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6337.54555625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.87146979
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02577258
eigenvalues EBANDS = -1402.69525283
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -231.42275742 eV
energy without entropy = -231.44853000 energy(sigma->0) = -231.43134828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1578
total energy-change (2. order) : 0.1948815E+02 (-0.4698919E+01)
number of electron 92.0000037 magnetization
augmentation part 3.3226970 magnetization
Broyden mixing:
rms(total) = 0.13187E+01 rms(broyden)= 0.13183E+01
rms(prec ) = 0.14584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
1.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6531.76533480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.45020771
PAW double counting = 4273.19644578 -4252.63399245
entropy T*S EENTRO = 0.02331334
eigenvalues EBANDS = -1197.48578750
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.93460881 eV
energy without entropy = -211.95792215 energy(sigma->0) = -211.94237993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1713
total energy-change (2. order) : 0.2753258E+01 (-0.6595228E+00)
number of electron 92.0000040 magnetization
augmentation part 3.2181542 magnetization
Broyden mixing:
rms(total) = 0.65990E+00 rms(broyden)= 0.65974E+00
rms(prec ) = 0.72754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
1.2254 1.7711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6621.99033443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.59888511
PAW double counting = 6117.53034191 -6097.34987752
entropy T*S EENTRO = 0.01730582
eigenvalues EBANDS = -1109.26821046
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.18135048 eV
energy without entropy = -209.19865630 energy(sigma->0) = -209.18711908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.8304950E+00 (-0.1129206E+00)
number of electron 92.0000040 magnetization
augmentation part 3.2502243 magnetization
Broyden mixing:
rms(total) = 0.19386E+00 rms(broyden)= 0.19381E+00
rms(prec ) = 0.24224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
2.2907 1.1297 1.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6668.27703002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.37067800
PAW double counting = 7237.86070847 -7217.69951926
entropy T*S EENTRO = 0.02418971
eigenvalues EBANDS = -1064.91042151
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.35085550 eV
energy without entropy = -208.37504521 energy(sigma->0) = -208.35891874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.1652834E+00 (-0.2117807E-01)
number of electron 92.0000039 magnetization
augmentation part 3.2281000 magnetization
Broyden mixing:
rms(total) = 0.66880E-01 rms(broyden)= 0.66832E-01
rms(prec ) = 0.11078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
2.2729 1.4645 1.0040 1.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6696.93314555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.78779625
PAW double counting = 7628.34913023 -7608.24459983
entropy T*S EENTRO = 0.02545869
eigenvalues EBANDS = -1037.45075098
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.18557209 eV
energy without entropy = -208.21103078 energy(sigma->0) = -208.19405832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1737
total energy-change (2. order) : 0.2258102E-01 (-0.3564804E-02)
number of electron 92.0000039 magnetization
augmentation part 3.2247914 magnetization
Broyden mixing:
rms(total) = 0.56855E-01 rms(broyden)= 0.56786E-01
rms(prec ) = 0.93224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
2.1406 1.8457 1.0709 1.0709 0.5561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6705.98103814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.00007404
PAW double counting = 7632.27463749 -7612.13504249
entropy T*S EENTRO = 0.02454570
eigenvalues EBANDS = -1028.62670678
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.16299107 eV
energy without entropy = -208.18753677 energy(sigma->0) = -208.17117297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) : 0.7514272E-02 (-0.2134656E-02)
number of electron 92.0000040 magnetization
augmentation part 3.2251933 magnetization
Broyden mixing:
rms(total) = 0.40577E-01 rms(broyden)= 0.40464E-01
rms(prec ) = 0.70898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
2.1760 2.1760 1.0931 1.0931 0.9489 0.4221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6712.46935749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.10888051
PAW double counting = 7614.36178723 -7594.19544255
entropy T*S EENTRO = 0.02538435
eigenvalues EBANDS = -1022.26726795
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.15547680 eV
energy without entropy = -208.18086115 energy(sigma->0) = -208.16393825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1587
total energy-change (2. order) : 0.7020640E-02 (-0.1094321E-02)
number of electron 92.0000039 magnetization
augmentation part 3.2242660 magnetization
Broyden mixing:
rms(total) = 0.20546E-01 rms(broyden)= 0.20541E-01
rms(prec ) = 0.42825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
2.6143 2.6143 1.1389 1.1389 1.0323 1.0323 0.4547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6721.11140474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.27651379
PAW double counting = 7602.00979664 -7581.83248370
entropy T*S EENTRO = 0.02524408
eigenvalues EBANDS = -1013.79666133
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.14845616 eV
energy without entropy = -208.17370024 energy(sigma->0) = -208.15687085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1497
total energy-change (2. order) :-0.3987248E-02 (-0.1356729E-02)
number of electron 92.0000039 magnetization
augmentation part 3.2227188 magnetization
Broyden mixing:
rms(total) = 0.22136E-01 rms(broyden)= 0.22074E-01
rms(prec ) = 0.33146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
3.1986 2.5184 1.3103 1.0856 1.0856 0.9407 0.9407 0.4703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6730.82671277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.43912737
PAW double counting = 7584.42208500 -7564.23714468
entropy T*S EENTRO = 0.02462824
eigenvalues EBANDS = -1004.25496567
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.15244341 eV
energy without entropy = -208.17707164 energy(sigma->0) = -208.16065282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) :-0.4364432E-02 (-0.2798904E-03)
number of electron 92.0000039 magnetization
augmentation part 3.2207539 magnetization
Broyden mixing:
rms(total) = 0.12946E-01 rms(broyden)= 0.12886E-01
rms(prec ) = 0.20654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
4.0886 2.4459 1.7709 1.2801 1.0335 1.0335 0.9642 0.9285 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6734.31969237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.47469550
PAW double counting = 7575.29704688 -7555.11095190
entropy T*S EENTRO = 0.02538238
eigenvalues EBANDS = -1000.80382742
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.15680784 eV
energy without entropy = -208.18219022 energy(sigma->0) = -208.16526863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1443
total energy-change (2. order) :-0.5806342E-02 (-0.1589394E-03)
number of electron 92.0000039 magnetization
augmentation part 3.2216246 magnetization
Broyden mixing:
rms(total) = 0.70780E-02 rms(broyden)= 0.70511E-02
rms(prec ) = 0.11412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
4.9640 2.4713 2.4713 1.3024 0.9772 0.9772 1.0461 1.0461 0.7795 0.4762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6737.04907462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.48330729
PAW double counting = 7572.03016434 -7551.84058491
entropy T*S EENTRO = 0.02483135
eigenvalues EBANDS = -998.09179673
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.16261418 eV
energy without entropy = -208.18744553 energy(sigma->0) = -208.17089130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1587
total energy-change (2. order) :-0.4369686E-02 (-0.6406927E-04)
number of electron 92.0000039 magnetization
augmentation part 3.2211537 magnetization
Broyden mixing:
rms(total) = 0.38812E-02 rms(broyden)= 0.38690E-02
rms(prec ) = 0.63481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
5.5507 2.5532 2.5057 1.3650 1.1974 1.1974 1.0209 1.0209 0.8319 0.8319
0.4764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6738.18250162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.48212172
PAW double counting = 7574.60975984 -7554.42122893
entropy T*S EENTRO = 0.02505766
eigenvalues EBANDS = -996.96073163
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.16698387 eV
energy without entropy = -208.19204153 energy(sigma->0) = -208.17533642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1533
total energy-change (2. order) :-0.3008417E-02 (-0.3204337E-04)
number of electron 92.0000039 magnetization
augmentation part 3.2210110 magnetization
Broyden mixing:
rms(total) = 0.19436E-02 rms(broyden)= 0.19422E-02
rms(prec ) = 0.34565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7565
6.1891 2.9435 2.4563 1.9355 1.2529 1.2529 1.0116 1.0116 0.4763 0.8516
0.8516 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6738.53824680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.47443881
PAW double counting = 7576.45974914 -7556.27124396
entropy T*S EENTRO = 0.02496377
eigenvalues EBANDS = -996.60019235
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.16999228 eV
energy without entropy = -208.19495606 energy(sigma->0) = -208.17831354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.1867149E-02 (-0.1891820E-04)
number of electron 92.0000039 magnetization
augmentation part 3.2210075 magnetization
Broyden mixing:
rms(total) = 0.16626E-02 rms(broyden)= 0.16619E-02
rms(prec ) = 0.26151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8237
6.6202 3.5302 2.3147 2.1574 1.3498 1.3098 1.3098 1.0139 1.0139 0.4764
0.9123 0.9123 0.7875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6738.67262661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.46895028
PAW double counting = 7579.06650725 -7558.87785822
entropy T*S EENTRO = 0.02500341
eigenvalues EBANDS = -996.46237466
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.17185943 eV
energy without entropy = -208.19686284 energy(sigma->0) = -208.18019390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1542
total energy-change (2. order) :-0.9012665E-03 (-0.8214232E-05)
number of electron 92.0000039 magnetization
augmentation part 3.2211416 magnetization
Broyden mixing:
rms(total) = 0.97572E-03 rms(broyden)= 0.97125E-03
rms(prec ) = 0.14714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8413
7.0130 3.7770 2.4458 2.4458 1.2085 1.2085 1.2695 1.2695 1.0091 1.0091
0.4764 0.9355 0.9355 0.7749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6738.73934338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.46685777
PAW double counting = 7579.27129013 -7559.08247536
entropy T*S EENTRO = 0.02495375
eigenvalues EBANDS = -996.39458270
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.17276070 eV
energy without entropy = -208.19771444 energy(sigma->0) = -208.18107861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1335
total energy-change (2. order) :-0.4355365E-03 (-0.2979398E-05)
number of electron 92.0000039 magnetization
augmentation part 3.2211230 magnetization
Broyden mixing:
rms(total) = 0.50319E-03 rms(broyden)= 0.50307E-03
rms(prec ) = 0.78611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8937
7.2703 4.3414 2.5427 2.5427 1.6835 1.3355 1.2749 1.2749 0.4764 1.0167
1.0167 0.9957 0.9261 0.9261 0.7814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6738.72353786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.46587579
PAW double counting = 7578.89642904 -7558.70757853
entropy T*S EENTRO = 0.02496348
eigenvalues EBANDS = -996.40988725
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.17319623 eV
energy without entropy = -208.19815971 energy(sigma->0) = -208.18151739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) :-0.2327624E-03 (-0.1990818E-05)
number of electron 92.0000039 magnetization
augmentation part 3.2210605 magnetization
Broyden mixing:
rms(total) = 0.37733E-03 rms(broyden)= 0.37710E-03
rms(prec ) = 0.53072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9132
7.4469 4.8044 2.6629 2.6629 2.0001 0.4764 1.1255 1.1255 1.2986 1.2986
1.0187 1.0187 0.7782 1.0007 0.9464 0.9464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6738.75337807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.46668529
PAW double counting = 7578.53593195 -7558.34714840
entropy T*S EENTRO = 0.02496106
eigenvalues EBANDS = -996.38101993
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.17342900 eV
energy without entropy = -208.19839005 energy(sigma->0) = -208.18174935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.8406479E-04 (-0.6244913E-06)
number of electron 92.0000039 magnetization
augmentation part 3.2210462 magnetization
Broyden mixing:
rms(total) = 0.18027E-03 rms(broyden)= 0.17985E-03
rms(prec ) = 0.28400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9553
7.6894 5.3358 2.9481 2.5417 2.0180 1.5447 1.3794 1.3794 0.4764 1.1480
1.1480 1.0138 1.0138 1.0168 0.9058 0.9058 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6738.75858372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.46669839
PAW double counting = 7578.25464295 -7558.06588302
entropy T*S EENTRO = 0.02496978
eigenvalues EBANDS = -996.37589655
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.17351306 eV
energy without entropy = -208.19848284 energy(sigma->0) = -208.18183632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) :-0.4692403E-04 (-0.6637774E-06)
number of electron 92.0000039 magnetization
augmentation part 3.2210657 magnetization
Broyden mixing:
rms(total) = 0.22245E-03 rms(broyden)= 0.22233E-03
rms(prec ) = 0.27051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9797
7.7842 5.7046 3.2195 2.6046 2.3808 1.7686 1.1540 1.1540 0.4764 1.3029
1.3029 1.0131 1.0131 1.2029 0.9375 0.9375 0.7746 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6738.76709697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.46670535
PAW double counting = 7578.24367983 -7558.05487048
entropy T*S EENTRO = 0.02496836
eigenvalues EBANDS = -996.36748517
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.17355999 eV
energy without entropy = -208.19852834 energy(sigma->0) = -208.18188277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.1533619E-04 (-0.2487663E-06)
number of electron 92.0000039 magnetization
augmentation part 3.2210631 magnetization
Broyden mixing:
rms(total) = 0.59609E-04 rms(broyden)= 0.59460E-04
rms(prec ) = 0.85850E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9941
8.0185 5.8610 3.5558 2.4775 2.4775 1.8282 1.2081 1.2081 1.5556 1.3379
1.3379 0.4764 1.0121 1.0121 0.9196 0.9196 0.9857 0.9218 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6738.77369108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.46674921
PAW double counting = 7578.26735989 -7558.07854929
entropy T*S EENTRO = 0.02496642
eigenvalues EBANDS = -996.36094957
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.17357532 eV
energy without entropy = -208.19854174 energy(sigma->0) = -208.18189746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.4270587E-05 (-0.1532432E-06)
number of electron 92.0000039 magnetization
augmentation part 3.2210631 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3691.30480235
-Hartree energ DENC = -6738.77511776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.46670088
PAW double counting = 7578.29709256 -7558.10829602
entropy T*S EENTRO = 0.02496698
eigenvalues EBANDS = -996.35946535
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.17357959 eV
energy without entropy = -208.19854657 energy(sigma->0) = -208.18190192
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -91.8601 2 -92.7004 3 -56.2898 4 -56.3073 5 -58.3686
6 -58.3530 7 -58.1212 8 -57.9088 9 -57.8742 10 -57.9196
11 -71.7455 12 -71.7042 13 -78.8166 14 -78.9665 15 -79.8650
16 -39.9504 17 -40.1597 18 -40.2608 19 -40.4579 20 -40.2362
21 -40.5346 22 -40.3880 23 -40.5574 24 -40.7010 25 -40.5738
26 -40.0715 27 -40.2768 28 -40.5750 29 -40.4718 30 -40.1210
31 -40.8320 32 -40.7142 33 -40.5110 34 -40.5536 35 -40.5707
36 -40.8287 37 -40.5789 38 -42.6390 39 -41.7959
E-fermi : -3.6180 XC(G=0): -2.6919 alpha+bet : -1.5617
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8502 2.00000
2 -23.8144 2.00000
3 -23.1287 2.00000
4 -20.9577 2.00000
5 -20.8886 2.00000
6 -16.3110 2.00000
7 -16.1817 2.00000
8 -15.9098 2.00000
9 -15.3723 2.00000
10 -15.1417 2.00000
11 -14.4363 2.00000
12 -14.0264 2.00000
13 -13.9399 2.00000
14 -11.5911 2.00000
15 -11.2113 2.00000
16 -10.9033 2.00000
17 -10.4446 2.00000
18 -10.2640 2.00000
19 -9.8739 2.00000
20 -9.7706 2.00000
21 -9.5736 2.00000
22 -9.5138 2.00000
23 -9.5058 2.00000
24 -9.4354 2.00000
25 -9.3297 2.00000
26 -9.1986 2.00000
27 -9.1795 2.00000
28 -8.3714 2.00000
29 -8.2515 2.00000
30 -8.1294 2.00000
31 -8.0096 2.00000
32 -7.9736 2.00000
33 -7.7218 2.00000
34 -7.6822 2.00000
35 -7.5421 2.00000
36 -7.4317 2.00000
37 -6.8350 2.00000
38 -6.4629 2.00000
39 -6.2283 2.00000
40 -5.9360 2.00000
41 -5.4786 2.00000
42 -5.2792 2.00000
43 -5.1931 2.00000
44 -4.3068 2.00001
45 -3.8285 2.05957
46 -3.7628 1.93597
47 -0.7709 -0.00000
48 0.0447 -0.00000
49 0.5070 -0.00000
50 0.6540 -0.00000
51 1.0270 -0.00000
52 1.1553 -0.00000
53 1.2199 -0.00000
54 1.4845 -0.00000
55 1.5694 -0.00000
56 1.6025 -0.00000
57 1.7483 0.00000
58 1.7759 0.00000
59 1.8226 0.00000
60 1.9014 0.00000
61 1.9882 0.00000
62 2.0438 0.00000
63 2.1620 0.00000
64 2.3245 0.00000
65 2.3840 0.00000
66 2.5005 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.8499 2.00000
2 -23.8143 2.00000
3 -23.1284 2.00000
4 -20.9576 2.00000
5 -20.8885 2.00000
6 -16.3109 2.00000
7 -16.1816 2.00000
8 -15.9097 2.00000
9 -15.3721 2.00000
10 -15.1416 2.00000
11 -14.4362 2.00000
12 -14.0262 2.00000
13 -13.9398 2.00000
14 -11.5909 2.00000
15 -11.2111 2.00000
16 -10.9031 2.00000
17 -10.4443 2.00000
18 -10.2636 2.00000
19 -9.8738 2.00000
20 -9.7705 2.00000
21 -9.5732 2.00000
22 -9.5135 2.00000
23 -9.5056 2.00000
24 -9.4352 2.00000
25 -9.3296 2.00000
26 -9.1983 2.00000
27 -9.1792 2.00000
28 -8.3711 2.00000
29 -8.2512 2.00000
30 -8.1291 2.00000
31 -8.0094 2.00000
32 -7.9733 2.00000
33 -7.7216 2.00000
34 -7.6818 2.00000
35 -7.5419 2.00000
36 -7.4315 2.00000
37 -6.8347 2.00000
38 -6.4625 2.00000
39 -6.2280 2.00000
40 -5.9356 2.00000
41 -5.4783 2.00000
42 -5.2788 2.00000
43 -5.1925 2.00000
44 -4.3064 2.00001
45 -3.8283 2.05935
46 -3.7621 1.93360
47 -0.7670 -0.00000
48 0.0755 -0.00000
49 0.2895 -0.00000
50 0.9253 -0.00000
51 1.1230 -0.00000
52 1.2144 -0.00000
53 1.2625 -0.00000
54 1.3476 -0.00000
55 1.5072 -0.00000
56 1.5555 -0.00000
57 1.6611 -0.00000
58 1.7028 -0.00000
59 1.7613 0.00000
60 1.8138 0.00000
61 1.9513 0.00000
62 2.1382 0.00000
63 2.2376 0.00000
64 2.3959 0.00000
65 2.4793 0.00000
66 2.5666 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.8503 2.00000
2 -23.8145 2.00000
3 -23.1289 2.00000
4 -20.9577 2.00000
5 -20.8886 2.00000
6 -16.3110 2.00000
7 -16.1820 2.00000
8 -15.9096 2.00000
9 -15.3724 2.00000
10 -15.1430 2.00000
11 -14.4361 2.00000
12 -14.0250 2.00000
13 -13.9395 2.00000
14 -11.5904 2.00000
15 -11.2115 2.00000
16 -10.9036 2.00000
17 -10.4431 2.00000
18 -10.2663 2.00000
19 -9.8758 2.00000
20 -9.7700 2.00000
21 -9.5976 2.00000
22 -9.5251 2.00000
23 -9.5046 2.00000
24 -9.4195 2.00000
25 -9.3346 2.00000
26 -9.1985 2.00000
27 -9.1784 2.00000
28 -8.3210 2.00000
29 -8.2519 2.00000
30 -8.1321 2.00000
31 -8.0096 2.00000
32 -7.9742 2.00000
33 -7.7237 2.00000
34 -7.6731 2.00000
35 -7.5516 2.00000
36 -7.4427 2.00000
37 -6.8531 2.00000
38 -6.4645 2.00000
39 -6.2350 2.00000
40 -5.9372 2.00000
41 -5.4743 2.00000
42 -5.2711 2.00000
43 -5.1926 2.00000
44 -4.3029 2.00001
45 -3.8295 2.06026
46 -3.7640 1.94005
47 -0.7753 -0.00000
48 0.1494 -0.00000
49 0.5111 -0.00000
50 0.7402 -0.00000
51 0.8601 -0.00000
52 1.0269 -0.00000
53 1.2546 -0.00000
54 1.3095 -0.00000
55 1.4032 -0.00000
56 1.5214 -0.00000
57 1.6205 -0.00000
58 1.7946 0.00000
59 1.8433 0.00000
60 1.9937 0.00000
61 2.0276 0.00000
62 2.1232 0.00000
63 2.1996 0.00000
64 2.4105 0.00000
65 2.4389 0.00000
66 2.4932 0.00000
k-point 4 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -23.8503 2.00000
2 -23.8146 2.00000
3 -23.1287 2.00000
4 -20.9577 2.00000
5 -20.8886 2.00000
6 -16.3111 2.00000
7 -16.1817 2.00000
8 -15.9099 2.00000
9 -15.3723 2.00000
10 -15.1418 2.00000
11 -14.4364 2.00000
12 -14.0264 2.00000
13 -13.9400 2.00000
14 -11.5911 2.00000
15 -11.2114 2.00000
16 -10.9034 2.00000
17 -10.4451 2.00000
18 -10.2640 2.00000
19 -9.8740 2.00000
20 -9.7708 2.00000
21 -9.5736 2.00000
22 -9.5137 2.00000
23 -9.5057 2.00000
24 -9.4356 2.00000
25 -9.3299 2.00000
26 -9.1988 2.00000
27 -9.1792 2.00000
28 -8.3716 2.00000
29 -8.2514 2.00000
30 -8.1297 2.00000
31 -8.0099 2.00000
32 -7.9737 2.00000
33 -7.7216 2.00000
34 -7.6823 2.00000
35 -7.5433 2.00000
36 -7.4320 2.00000
37 -6.8353 2.00000
38 -6.4635 2.00000
39 -6.2295 2.00000
40 -5.9367 2.00000
41 -5.4792 2.00000
42 -5.2796 2.00000
43 -5.1927 2.00000
44 -4.3069 2.00001
45 -3.8287 2.05967
46 -3.7643 1.94074
47 -0.7584 -0.00000
48 0.1637 -0.00000
49 0.5302 -0.00000
50 0.6409 -0.00000
51 0.8366 -0.00000
52 1.0665 -0.00000
53 1.1804 -0.00000
54 1.3384 -0.00000
55 1.4627 -0.00000
56 1.5972 -0.00000
57 1.7264 0.00000
58 1.8203 0.00000
59 1.8941 0.00000
60 1.9863 0.00000
61 2.1055 0.00000
62 2.1913 0.00000
63 2.2854 0.00000
64 2.3790 0.00000
65 2.4089 0.00000
66 2.4702 0.00000
k-point 5 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -23.8502 2.00000
2 -23.8145 2.00000
3 -23.1288 2.00000
4 -20.9577 2.00000
5 -20.8886 2.00000
6 -16.3110 2.00000
7 -16.1820 2.00000
8 -15.9096 2.00000
9 -15.3723 2.00000
10 -15.1429 2.00000
11 -14.4361 2.00000
12 -14.0250 2.00000
13 -13.9395 2.00000
14 -11.5903 2.00000
15 -11.2114 2.00000
16 -10.9035 2.00000
17 -10.4430 2.00000
18 -10.2663 2.00000
19 -9.8757 2.00000
20 -9.7700 2.00000
21 -9.5974 2.00000
22 -9.5250 2.00000
23 -9.5045 2.00000
24 -9.4195 2.00000
25 -9.3345 2.00000
26 -9.1984 2.00000
27 -9.1783 2.00000
28 -8.3210 2.00000
29 -8.2518 2.00000
30 -8.1320 2.00000
31 -8.0095 2.00000
32 -7.9742 2.00000
33 -7.7238 2.00000
34 -7.6728 2.00000
35 -7.5516 2.00000
36 -7.4426 2.00000
37 -6.8529 2.00000
38 -6.4643 2.00000
39 -6.2350 2.00000
40 -5.9370 2.00000
41 -5.4742 2.00000
42 -5.2710 2.00000
43 -5.1924 2.00000
44 -4.3027 2.00001
45 -3.8296 2.06032
46 -3.7637 1.93883
47 -0.7729 -0.00000
48 0.2098 -0.00000
49 0.3505 -0.00000
50 0.6988 -0.00000
51 0.9540 -0.00000
52 1.0760 -0.00000
53 1.3055 -0.00000
54 1.3572 -0.00000
55 1.4518 -0.00000
56 1.6060 -0.00000
57 1.6658 -0.00000
58 1.7035 -0.00000
59 1.8159 0.00000
60 1.8765 0.00000
61 2.0392 0.00000
62 2.1082 0.00000
63 2.1632 0.00000
64 2.2970 0.00000
65 2.3407 0.00000
66 2.4687 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -23.8503 2.00000
2 -23.8145 2.00000
3 -23.1287 2.00000
4 -20.9577 2.00000
5 -20.8886 2.00000
6 -16.3111 2.00000
7 -16.1817 2.00000
8 -15.9099 2.00000
9 -15.3723 2.00000
10 -15.1418 2.00000
11 -14.4364 2.00000
12 -14.0264 2.00000
13 -13.9400 2.00000
14 -11.5911 2.00000
15 -11.2113 2.00000
16 -10.9033 2.00000
17 -10.4449 2.00000
18 -10.2639 2.00000
19 -9.8740 2.00000
20 -9.7707 2.00000
21 -9.5735 2.00000
22 -9.5137 2.00000
23 -9.5056 2.00000
24 -9.4355 2.00000
25 -9.3298 2.00000
26 -9.1987 2.00000
27 -9.1791 2.00000
28 -8.3714 2.00000
29 -8.2514 2.00000
30 -8.1297 2.00000
31 -8.0098 2.00000
32 -7.9736 2.00000
33 -7.7215 2.00000
34 -7.6822 2.00000
35 -7.5432 2.00000
36 -7.4320 2.00000
37 -6.8352 2.00000
38 -6.4634 2.00000
39 -6.2294 2.00000
40 -5.9365 2.00000
41 -5.4792 2.00000
42 -5.2794 2.00000
43 -5.1925 2.00000
44 -4.3067 2.00001
45 -3.8289 2.05979
46 -3.7638 1.93915
47 -0.7557 -0.00000
48 0.2052 -0.00000
49 0.3970 -0.00000
50 0.6297 -0.00000
51 0.8747 -0.00000
52 1.0429 -0.00000
53 1.2874 -0.00000
54 1.4358 -0.00000
55 1.5845 -0.00000
56 1.6365 -0.00000
57 1.7689 0.00000
58 1.7871 0.00000
59 1.8494 0.00000
60 1.9286 0.00000
61 2.0171 0.00000
62 2.0907 0.00000
63 2.1740 0.00000
64 2.2731 0.00000
65 2.3347 0.00000
66 2.4330 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -23.8501 2.00000
2 -23.8144 2.00000
3 -23.1286 2.00000
4 -20.9577 2.00000
5 -20.8885 2.00000
6 -16.3110 2.00000
7 -16.1820 2.00000
8 -15.9095 2.00000
9 -15.3723 2.00000
10 -15.1429 2.00000
11 -14.4361 2.00000
12 -14.0248 2.00000
13 -13.9395 2.00000
14 -11.5902 2.00000
15 -11.2113 2.00000
16 -10.9034 2.00000
17 -10.4433 2.00000
18 -10.2661 2.00000
19 -9.8756 2.00000
20 -9.7697 2.00000
21 -9.5974 2.00000
22 -9.5247 2.00000
23 -9.5041 2.00000
24 -9.4193 2.00000
25 -9.3344 2.00000
26 -9.1985 2.00000
27 -9.1779 2.00000
28 -8.3207 2.00000
29 -8.2514 2.00000
30 -8.1321 2.00000
31 -8.0095 2.00000
32 -7.9739 2.00000
33 -7.7232 2.00000
34 -7.6728 2.00000
35 -7.5523 2.00000
36 -7.4423 2.00000
37 -6.8531 2.00000
38 -6.4647 2.00000
39 -6.2357 2.00000
40 -5.9374 2.00000
41 -5.4743 2.00000
42 -5.2711 2.00000
43 -5.1915 2.00000
44 -4.3024 2.00001
45 -3.8291 2.05999
46 -3.7648 1.94234
47 -0.7643 -0.00000
48 0.2694 -0.00000
49 0.5568 -0.00000
50 0.7303 -0.00000
51 0.8708 -0.00000
52 0.9528 -0.00000
53 1.0908 -0.00000
54 1.1844 -0.00000
55 1.3683 -0.00000
56 1.4637 -0.00000
57 1.6057 -0.00000
58 1.7084 0.00000
59 1.7767 0.00000
60 1.8099 0.00000
61 2.0967 0.00000
62 2.2113 0.00000
63 2.2991 0.00000
64 2.4590 0.00000
65 2.5007 0.00000
66 2.6530 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -23.8501 2.00000
2 -23.8144 2.00000
3 -23.1286 2.00000
4 -20.9577 2.00000
5 -20.8885 2.00000
6 -16.3110 2.00000
7 -16.1820 2.00000
8 -15.9095 2.00000
9 -15.3723 2.00000
10 -15.1428 2.00000
11 -14.4362 2.00000
12 -14.0248 2.00000
13 -13.9395 2.00000
14 -11.5902 2.00000
15 -11.2113 2.00000
16 -10.9033 2.00000
17 -10.4433 2.00000
18 -10.2660 2.00000
19 -9.8756 2.00000
20 -9.7698 2.00000
21 -9.5974 2.00000
22 -9.5247 2.00000
23 -9.5041 2.00000
24 -9.4194 2.00000
25 -9.3343 2.00000
26 -9.1984 2.00000
27 -9.1779 2.00000
28 -8.3207 2.00000
29 -8.2515 2.00000
30 -8.1321 2.00000
31 -8.0096 2.00000
32 -7.9739 2.00000
33 -7.7231 2.00000
34 -7.6728 2.00000
35 -7.5523 2.00000
36 -7.4423 2.00000
37 -6.8529 2.00000
38 -6.4646 2.00000
39 -6.2358 2.00000
40 -5.9374 2.00000
41 -5.4744 2.00000
42 -5.2711 2.00000
43 -5.1917 2.00000
44 -4.3025 2.00001
45 -3.8292 2.06005
46 -3.7648 1.94236
47 -0.7647 -0.00000
48 0.2788 -0.00000
49 0.5303 -0.00000
50 0.7345 -0.00000
51 0.9082 -0.00000
52 0.9755 -0.00000
53 1.0671 -0.00000
54 1.2316 -0.00000
55 1.3468 -0.00000
56 1.4455 -0.00000
57 1.5174 -0.00000
58 1.6976 -0.00000
59 1.7806 0.00000
60 1.9308 0.00000
61 1.9767 0.00000
62 2.1432 0.00000
63 2.4015 0.00000
64 2.4385 0.00000
65 2.5116 0.00000
66 2.5757 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -23.8501 2.00000
2 -23.8143 2.00000
3 -23.1285 2.00000
4 -20.9577 2.00000
5 -20.8885 2.00000
6 -16.3109 2.00000
7 -16.1820 2.00000
8 -15.9095 2.00000
9 -15.3722 2.00000
10 -15.1428 2.00000
11 -14.4361 2.00000
12 -14.0247 2.00000
13 -13.9394 2.00000
14 -11.5901 2.00000
15 -11.2112 2.00000
16 -10.9034 2.00000
17 -10.4431 2.00000
18 -10.2660 2.00000
19 -9.8755 2.00000
20 -9.7697 2.00000
21 -9.5973 2.00000
22 -9.5247 2.00000
23 -9.5040 2.00000
24 -9.4193 2.00000
25 -9.3343 2.00000
26 -9.1984 2.00000
27 -9.1778 2.00000
28 -8.3206 2.00000
29 -8.2514 2.00000
30 -8.1320 2.00000
31 -8.0095 2.00000
32 -7.9739 2.00000
33 -7.7231 2.00000
34 -7.6727 2.00000
35 -7.5523 2.00000
36 -7.4423 2.00000
37 -6.8528 2.00000
38 -6.4645 2.00000
39 -6.2356 2.00000
40 -5.9373 2.00000
41 -5.4741 2.00000
42 -5.2709 2.00000
43 -5.1914 2.00000
44 -4.3022 2.00001
45 -3.8293 2.06010
46 -3.7645 1.94137
47 -0.7625 -0.00000
48 0.3289 -0.00000
49 0.4669 -0.00000
50 0.6903 -0.00000
51 0.8539 -0.00000
52 0.9477 -0.00000
53 1.0282 -0.00000
54 1.2431 -0.00000
55 1.3889 -0.00000
56 1.5586 -0.00000
57 1.6605 -0.00000
58 1.7791 0.00000
59 1.8907 0.00000
60 1.9560 0.00000
61 2.0540 0.00000
62 2.1741 0.00000
63 2.2828 0.00000
64 2.3640 0.00000
65 2.4278 0.00000
66 2.4555 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -23.8501 2.00000
2 -23.8144 2.00000
3 -23.1286 2.00000
4 -20.9577 2.00000
5 -20.8885 2.00000
6 -16.3110 2.00000
7 -16.1820 2.00000
8 -15.9095 2.00000
9 -15.3722 2.00000
10 -15.1428 2.00000
11 -14.4361 2.00000
12 -14.0248 2.00000
13 -13.9394 2.00000
14 -11.5901 2.00000
15 -11.2112 2.00000
16 -10.9033 2.00000
17 -10.4431 2.00000
18 -10.2660 2.00000
19 -9.8755 2.00000
20 -9.7698 2.00000
21 -9.5973 2.00000
22 -9.5247 2.00000
23 -9.5041 2.00000
24 -9.4193 2.00000
25 -9.3343 2.00000
26 -9.1984 2.00000
27 -9.1779 2.00000
28 -8.3207 2.00000
29 -8.2514 2.00000
30 -8.1320 2.00000
31 -8.0095 2.00000
32 -7.9740 2.00000
33 -7.7230 2.00000
34 -7.6727 2.00000
35 -7.5522 2.00000
36 -7.4422 2.00000
37 -6.8529 2.00000
38 -6.4645 2.00000
39 -6.2357 2.00000
40 -5.9373 2.00000
41 -5.4743 2.00000
42 -5.2710 2.00000
43 -5.1915 2.00000
44 -4.3023 2.00001
45 -3.8293 2.06009
46 -3.7642 1.94050
47 -0.7629 -0.00000
48 0.3421 -0.00000
49 0.4609 -0.00000
50 0.6668 -0.00000
51 0.8624 -0.00000
52 0.9723 -0.00000
53 1.0669 -0.00000
54 1.2206 -0.00000
55 1.3679 -0.00000
56 1.5157 -0.00000
57 1.7122 0.00000
58 1.7634 0.00000
59 1.8590 0.00000
60 1.9583 0.00000
61 2.0803 0.00000
62 2.1612 0.00000
63 2.2454 0.00000
64 2.3265 0.00000
65 2.3304 0.00000
66 2.5032 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
19.426 27.109 0.004 0.004 -0.011 0.007 0.007 -0.021
27.109 37.835 0.005 0.005 -0.015 0.010 0.010 -0.029
0.004 0.005 4.328 0.001 -0.000 8.073 0.002 -0.001
0.004 0.005 0.001 4.326 -0.001 0.002 8.069 -0.001
-0.011 -0.015 -0.000 -0.001 4.328 -0.001 -0.001 8.072
0.007 0.010 8.073 0.002 -0.001 15.067 0.004 -0.001
0.007 0.010 0.002 8.069 -0.001 0.004 15.060 -0.002
-0.021 -0.029 -0.001 -0.001 8.072 -0.001 -0.002 15.066
total augmentation occupancy for first ion, spin component: 1
10.142 -4.963 0.669 0.103 -0.223 -0.300 -0.053 0.113
-4.963 2.588 -0.490 -0.058 0.254 0.207 0.037 -0.105
0.669 -0.490 5.383 0.438 -0.012 -1.706 -0.220 0.013
0.103 -0.058 0.438 4.152 0.179 -0.220 -1.123 -0.043
-0.223 0.254 -0.012 0.179 4.967 0.013 -0.042 -1.479
-0.300 0.207 -1.706 -0.220 0.013 0.562 0.094 -0.010
-0.053 0.037 -0.220 -1.123 -0.042 0.094 0.319 0.009
0.113 -0.105 0.013 -0.043 -1.479 -0.010 0.009 0.458
------------------------ aborting loop because EDIFF is reached ----------------------------------------