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 12:35:47
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 0.311 0.490 0.549- 14 1.67 11 1.72 3 1.87 4 1.88 2 2.61
2 0.484 0.460 0.545- 13 1.66 12 1.69 4 1.93 3 1.94 1 2.61
3 0.392 0.431 0.678- 17 1.08 16 1.10 1 1.87 2 1.94
4 0.398 0.519 0.416- 19 1.10 18 1.10 1 1.88 2 1.93
5 0.517 0.710 0.643- 21 1.14 22 1.14 20 1.16 13 1.47
6 0.217 0.651 0.703- 24 1.09 23 1.10 25 1.11 14 1.42
7 0.561 0.243 0.395- 27 1.08 28 1.09 26 1.12 12 1.48
8 0.583 0.243 0.629- 29 1.08 31 1.12 30 1.12 12 1.46
9 0.205 0.263 0.587- 34 1.10 33 1.10 32 1.10 11 1.45
10 0.183 0.393 0.376- 36 1.10 37 1.10 35 1.10 11 1.47
11 0.233 0.374 0.502- 9 1.45 10 1.47 1 1.72
12 0.540 0.315 0.520- 8 1.46 7 1.48 2 1.69
13 0.552 0.585 0.587- 5 1.47 2 1.66
14 0.274 0.641 0.590- 6 1.42 1 1.67
15 0.707 0.515 0.423- 38 0.87 39 1.09
16 0.399 0.490 0.770- 3 1.10
17 0.388 0.327 0.709- 3 1.08
18 0.422 0.618 0.385- 4 1.10
19 0.394 0.455 0.327- 4 1.10
20 0.459 0.751 0.577- 5 1.16
21 0.577 0.779 0.642- 5 1.14
22 0.493 0.689 0.750- 5 1.14
23 0.251 0.620 0.796- 6 1.10
24 0.199 0.757 0.714- 6 1.09
25 0.155 0.593 0.692- 6 1.11
26 0.634 0.239 0.369- 7 1.12
27 0.526 0.293 0.315- 7 1.08
28 0.535 0.142 0.403- 7 1.09
29 0.562 0.296 0.719- 8 1.08
30 0.658 0.239 0.626- 8 1.12
31 0.555 0.140 0.633- 8 1.12
32 0.248 0.260 0.676- 9 1.10
33 0.212 0.170 0.528- 9 1.10
34 0.135 0.275 0.615- 9 1.10
35 0.188 0.301 0.316- 10 1.10
36 0.211 0.478 0.321- 10 1.10
37 0.112 0.411 0.399- 10 1.10
38 0.665 0.559 0.464- 15 0.87
39 0.683 0.421 0.466- 15 1.09
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)
0.311434880 0.490043250 0.548596750
0.484219310 0.459683420 0.545132280
0.392216740 0.431127340 0.678084640
0.397565980 0.519262400 0.415611200
0.516786120 0.709736850 0.643161050
0.217006530 0.651490030 0.703310650
0.561049300 0.242986180 0.394794870
0.583228350 0.243478070 0.629229210
0.205496050 0.262908620 0.586585720
0.182986610 0.392827830 0.376384470
0.232958020 0.373708690 0.501833580
0.539736260 0.314926260 0.519687530
0.551824890 0.584852930 0.587181900
0.273917390 0.641324560 0.590027020
0.707022010 0.514685050 0.423486570
0.399142910 0.490441440 0.769891260
0.388328840 0.327308330 0.708668510
0.422068960 0.618257150 0.385437610
0.393916550 0.454812070 0.326889020
0.458967740 0.750754840 0.577311830
0.576992470 0.778609370 0.641632910
0.493010700 0.689025870 0.749819320
0.250664980 0.620006420 0.796134030
0.199347230 0.756820030 0.713511770
0.155132380 0.592572100 0.691724720
0.633799060 0.239104260 0.368808140
0.525964290 0.293168310 0.315275290
0.534789530 0.141651120 0.403012920
0.562238560 0.296147220 0.718590520
0.657968410 0.238910520 0.626329980
0.555141670 0.140249710 0.632922880
0.248081380 0.259567170 0.676009310
0.211804040 0.170227370 0.528308550
0.135359580 0.275132330 0.614597910
0.188374990 0.300841350 0.316260860
0.210680840 0.478062870 0.320850920
0.112193680 0.410977590 0.398794060
0.665343490 0.559196530 0.463506460
0.683477470 0.420893800 0.465941990
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)
0.31143488 0.49004325 0.54859675
0.48421931 0.45968342 0.54513228
0.39221674 0.43112734 0.67808464
0.39756598 0.51926240 0.41561120
0.51678612 0.70973685 0.64316105
0.21700653 0.65149003 0.70331065
0.56104930 0.24298618 0.39479487
0.58322835 0.24347807 0.62922921
0.20549605 0.26290862 0.58658572
0.18298661 0.39282783 0.37638447
0.23295802 0.37370869 0.50183358
0.53973626 0.31492626 0.51968753
0.55182489 0.58485293 0.58718190
0.27391739 0.64132456 0.59002702
0.70702201 0.51468505 0.42348657
0.39914291 0.49044144 0.76989126
0.38832884 0.32730833 0.70866851
0.42206896 0.61825715 0.38543761
0.39391655 0.45481207 0.32688902
0.45896774 0.75075484 0.57731183
0.57699247 0.77860937 0.64163291
0.49301070 0.68902587 0.74981932
0.25066498 0.62000642 0.79613403
0.19934723 0.75682003 0.71351177
0.15513238 0.59257210 0.69172472
0.63379906 0.23910426 0.36880814
0.52596429 0.29316831 0.31527529
0.53478953 0.14165112 0.40301292
0.56223856 0.29614722 0.71859052
0.65796841 0.23891052 0.62632998
0.55514167 0.14024971 0.63292288
0.24808138 0.25956717 0.67600931
0.21180404 0.17022737 0.52830855
0.13535958 0.27513233 0.61459791
0.18837499 0.30084135 0.31626086
0.21068084 0.47806287 0.32085092
0.11219368 0.41097759 0.39879406
0.66534349 0.55919653 0.46350646
0.68347747 0.42089380 0.46594199
position of ions in cartesian coordinates (Angst):
4.67152320 4.90043250 5.48596750
7.26328965 4.59683420 5.45132280
5.88325110 4.31127340 6.78084640
5.96348970 5.19262400 4.15611200
7.75179180 7.09736850 6.43161050
3.25509795 6.51490030 7.03310650
8.41573950 2.42986180 3.94794870
8.74842525 2.43478070 6.29229210
3.08244075 2.62908620 5.86585720
2.74479915 3.92827830 3.76384470
3.49437030 3.73708690 5.01833580
8.09604390 3.14926260 5.19687530
8.27737335 5.84852930 5.87181900
4.10876085 6.41324560 5.90027020
10.60533015 5.14685050 4.23486570
5.98714365 4.90441440 7.69891260
5.82493260 3.27308330 7.08668510
6.33103440 6.18257150 3.85437610
5.90874825 4.54812070 3.26889020
6.88451610 7.50754840 5.77311830
8.65488705 7.78609370 6.41632910
7.39516050 6.89025870 7.49819320
3.75997470 6.20006420 7.96134030
2.99020845 7.56820030 7.13511770
2.32698570 5.92572100 6.91724720
9.50698590 2.39104260 3.68808140
7.88946435 2.93168310 3.15275290
8.02184295 1.41651120 4.03012920
8.43357840 2.96147220 7.18590520
9.86952615 2.38910520 6.26329980
8.32712505 1.40249710 6.32922880
3.72122070 2.59567170 6.76009310
3.17706060 1.70227370 5.28308550
2.03039370 2.75132330 6.14597910
2.82562485 3.00841350 3.16260860
3.16021260 4.78062870 3.20850920
1.68290520 4.10977590 3.98794060
9.98015235 5.59196530 4.63506460
10.25216205 4.20893800 4.65941990
--------------------------------------------------------------------------------------------------------
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 202615. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4277. 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 2427
Maximum index for augmentation-charges 1451 (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 : 1536
total energy-change (2. order) : 0.6034860E+03 (-0.2838037E+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 = 3552.21651264
-Hartree energ DENC = -6176.74439744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.06386811
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = -0.01678657
eigenvalues EBANDS = -590.64925324
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.48595044 eV
energy without entropy = 603.50273701 energy(sigma->0) = 603.49154596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.6780271E+03 (-0.6547735E+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 = 3552.21651264
-Hartree energ DENC = -6176.74439744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.06386811
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00155965
eigenvalues EBANDS = -1268.69468614
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.54113624 eV
energy without entropy = -74.54269589 energy(sigma->0) = -74.54165612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) :-0.1512527E+03 (-0.1504856E+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 = 3552.21651264
-Hartree energ DENC = -6176.74439744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.06386811
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01747217
eigenvalues EBANDS = -1419.96334659
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.79388418 eV
energy without entropy = -225.81135634 energy(sigma->0) = -225.79970823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.7142333E+01 (-0.7113150E+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 = 3552.21651264
-Hartree energ DENC = -6176.74439744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.06386811
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02014953
eigenvalues EBANDS = -1427.10835693
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.93621716 eV
energy without entropy = -232.95636668 energy(sigma->0) = -232.94293367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) :-0.2071420E+00 (-0.2070176E+00)
number of electron 91.9999993 magnetization
augmentation part 4.0293107 magnetization
Broyden mixing:
rms(total) = 0.27334E+01 rms(broyden)= 0.27312E+01
rms(prec ) = 0.31537E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6176.74439744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.06386811
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01942393
eigenvalues EBANDS = -1427.31477338
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233.14335920 eV
energy without entropy = -233.16278313 energy(sigma->0) = -233.14983385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2001366E+02 (-0.4920167E+01)
number of electron 92.0000005 magnetization
augmentation part 3.3954508 magnetization
Broyden mixing:
rms(total) = 0.13421E+01 rms(broyden)= 0.13418E+01
rms(prec ) = 0.14784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
1.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6370.71943584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.00762699
PAW double counting = 4338.80067936 -4318.34752356
entropy T*S EENTRO = 0.01564096
eigenvalues EBANDS = -1222.07893195
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.12969465 eV
energy without entropy = -213.14533561 energy(sigma->0) = -213.13490830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.2790549E+01 (-0.6653763E+00)
number of electron 92.0000006 magnetization
augmentation part 3.2842405 magnetization
Broyden mixing:
rms(total) = 0.66231E+00 rms(broyden)= 0.66217E+00
rms(prec ) = 0.72726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
1.2496 1.8348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6462.31073019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.42423688
PAW double counting = 6292.55417396 -6272.53872080
entropy T*S EENTRO = 0.01259683
eigenvalues EBANDS = -1132.67295138
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.33914531 eV
energy without entropy = -210.35174214 energy(sigma->0) = -210.34334425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) : 0.8282636E+00 (-0.9585096E-01)
number of electron 92.0000005 magnetization
augmentation part 3.3153013 magnetization
Broyden mixing:
rms(total) = 0.16336E+00 rms(broyden)= 0.16332E+00
rms(prec ) = 0.21148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
2.3344 1.1453 1.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6509.98251609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.37638735
PAW double counting = 7539.45652461 -7519.49099382
entropy T*S EENTRO = 0.01182624
eigenvalues EBANDS = -1087.07435937
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.51088169 eV
energy without entropy = -209.52270793 energy(sigma->0) = -209.51482377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) : 0.1366772E+00 (-0.1657052E-01)
number of electron 92.0000005 magnetization
augmentation part 3.2958429 magnetization
Broyden mixing:
rms(total) = 0.58714E-01 rms(broyden)= 0.58684E-01
rms(prec ) = 0.10086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
2.2554 1.0929 1.0929 1.7476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6536.29276853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.69302166
PAW double counting = 7905.77577919 -7885.86904582
entropy T*S EENTRO = 0.01174969
eigenvalues EBANDS = -1061.88519007
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.37420449 eV
energy without entropy = -209.38595418 energy(sigma->0) = -209.37812105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1722
total energy-change (2. order) : 0.1746688E-01 (-0.4415863E-02)
number of electron 92.0000005 magnetization
augmentation part 3.2903788 magnetization
Broyden mixing:
rms(total) = 0.33573E-01 rms(broyden)= 0.33561E-01
rms(prec ) = 0.64678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
2.1801 2.1801 1.0850 1.2040 1.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6547.54141172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.93742803
PAW double counting = 7902.78917473 -7882.83025186
entropy T*S EENTRO = 0.01177747
eigenvalues EBANDS = -1050.91570366
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.35673761 eV
energy without entropy = -209.36851508 energy(sigma->0) = -209.36066343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1533
total energy-change (2. order) :-0.3583649E-03 (-0.1724013E-02)
number of electron 92.0000005 magnetization
augmentation part 3.2941422 magnetization
Broyden mixing:
rms(total) = 0.17935E-01 rms(broyden)= 0.17926E-01
rms(prec ) = 0.38271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
2.6501 2.6501 1.1646 1.1234 1.0838 1.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6557.55810531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.10924847
PAW double counting = 7869.92703224 -7849.93994732
entropy T*S EENTRO = 0.01172413
eigenvalues EBANDS = -1041.09929758
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.35709598 eV
energy without entropy = -209.36882010 energy(sigma->0) = -209.36100402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1542
total energy-change (2. order) :-0.4111805E-02 (-0.7201627E-03)
number of electron 92.0000005 magnetization
augmentation part 3.2908482 magnetization
Broyden mixing:
rms(total) = 0.12413E-01 rms(broyden)= 0.12409E-01
rms(prec ) = 0.23684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6836
3.3748 2.4800 1.3284 1.3284 0.9990 1.1371 1.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6565.18365426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.26792450
PAW double counting = 7862.85912636 -7842.86995264
entropy T*S EENTRO = 0.01172283
eigenvalues EBANDS = -1033.63862395
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.36120778 eV
energy without entropy = -209.37293061 energy(sigma->0) = -209.36511539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) :-0.9270060E-02 (-0.5716654E-03)
number of electron 92.0000005 magnetization
augmentation part 3.2878039 magnetization
Broyden mixing:
rms(total) = 0.89823E-02 rms(broyden)= 0.89742E-02
rms(prec ) = 0.14815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7555
4.1667 2.4069 2.0137 0.9905 1.1396 1.1396 1.0934 1.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6569.66422471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.32656783
PAW double counting = 7857.54218069 -7837.55522831
entropy T*S EENTRO = 0.01173566
eigenvalues EBANDS = -1029.22375839
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.37047784 eV
energy without entropy = -209.38221350 energy(sigma->0) = -209.37438973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) :-0.6155079E-02 (-0.1615002E-03)
number of electron 92.0000005 magnetization
augmentation part 3.2895303 magnetization
Broyden mixing:
rms(total) = 0.45897E-02 rms(broyden)= 0.45866E-02
rms(prec ) = 0.85133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
5.0805 2.4621 2.4621 1.3716 0.9986 1.1269 1.1269 1.0597 1.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6571.09518876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.31794277
PAW double counting = 7853.87188579 -7833.88212230
entropy T*S EENTRO = 0.01172607
eigenvalues EBANDS = -1027.79312588
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.37663292 eV
energy without entropy = -209.38835899 energy(sigma->0) = -209.38054161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.5399732E-02 (-0.5462146E-04)
number of electron 92.0000005 magnetization
augmentation part 3.2894772 magnetization
Broyden mixing:
rms(total) = 0.27666E-02 rms(broyden)= 0.27659E-02
rms(prec ) = 0.49704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9204
5.8837 2.7990 2.3942 1.6269 1.1263 1.0654 1.1006 1.1006 1.0538 1.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6571.98092593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.31371134
PAW double counting = 7857.65546946 -7837.66566780
entropy T*S EENTRO = 0.01173521
eigenvalues EBANDS = -1026.90860432
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.38203265 eV
energy without entropy = -209.39376786 energy(sigma->0) = -209.38594439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) :-0.3738025E-02 (-0.4422977E-04)
number of electron 92.0000005 magnetization
augmentation part 3.2887841 magnetization
Broyden mixing:
rms(total) = 0.19433E-02 rms(broyden)= 0.19423E-02
rms(prec ) = 0.30638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0092
6.3073 3.3371 2.5100 2.0511 1.4784 1.2480 0.9721 1.0732 1.0732 1.0256
1.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6572.16221562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.30488239
PAW double counting = 7859.03201412 -7839.04232452
entropy T*S EENTRO = 0.01174118
eigenvalues EBANDS = -1026.72211761
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.38577068 eV
energy without entropy = -209.39751186 energy(sigma->0) = -209.38968440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1533
total energy-change (2. order) :-0.2207023E-02 (-0.2812931E-04)
number of electron 92.0000005 magnetization
augmentation part 3.2889373 magnetization
Broyden mixing:
rms(total) = 0.92179E-03 rms(broyden)= 0.92159E-03
rms(prec ) = 0.14033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0384
6.9295 3.7525 2.4087 2.4087 1.0351 1.0351 1.2472 1.2192 1.2192 1.1204
1.1204 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6572.21724932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.30137976
PAW double counting = 7861.85107131 -7841.86103400
entropy T*S EENTRO = 0.01174028
eigenvalues EBANDS = -1026.66613513
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.38797770 eV
energy without entropy = -209.39971798 energy(sigma->0) = -209.39189113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1551
total energy-change (2. order) :-0.4725993E-03 (-0.4528346E-05)
number of electron 92.0000005 magnetization
augmentation part 3.2890195 magnetization
Broyden mixing:
rms(total) = 0.54996E-03 rms(broyden)= 0.54965E-03
rms(prec ) = 0.86900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0989
7.2798 4.1882 2.4905 2.4905 1.7549 1.0328 1.0328 1.3809 1.3809 1.1305
1.1305 1.0060 0.9875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6572.18789683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.29890221
PAW double counting = 7860.96387298 -7840.97364785
entropy T*S EENTRO = 0.01174174
eigenvalues EBANDS = -1026.69367194
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.38845030 eV
energy without entropy = -209.40019204 energy(sigma->0) = -209.39236421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.3498545E-03 (-0.2809731E-05)
number of electron 92.0000005 magnetization
augmentation part 3.2889920 magnetization
Broyden mixing:
rms(total) = 0.23683E-03 rms(broyden)= 0.23673E-03
rms(prec ) = 0.40362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1280
7.5755 4.7985 2.6928 2.5310 2.1829 1.0360 1.0360 1.3855 1.2307 1.2307
1.0917 1.0917 0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6572.16303277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.29882118
PAW double counting = 7860.10227171 -7840.11212350
entropy T*S EENTRO = 0.01174327
eigenvalues EBANDS = -1026.71872945
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.38880015 eV
energy without entropy = -209.40054343 energy(sigma->0) = -209.39271458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) :-0.8422609E-04 (-0.4745319E-06)
number of electron 92.0000005 magnetization
augmentation part 3.2889914 magnetization
Broyden mixing:
rms(total) = 0.15517E-03 rms(broyden)= 0.15514E-03
rms(prec ) = 0.26156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1612
7.7409 5.2178 2.9247 2.5343 2.0267 1.6671 1.0353 1.0353 1.4212 1.4212
1.2145 1.1215 1.1215 0.9679 0.9679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6572.16503869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.29908286
PAW double counting = 7859.99935796 -7840.00920700
entropy T*S EENTRO = 0.01174314
eigenvalues EBANDS = -1026.71707204
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.38888438 eV
energy without entropy = -209.40062752 energy(sigma->0) = -209.39279876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1155
total energy-change (2. order) :-0.6111618E-04 (-0.7249276E-06)
number of electron 92.0000005 magnetization
augmentation part 3.2889809 magnetization
Broyden mixing:
rms(total) = 0.11869E-03 rms(broyden)= 0.11861E-03
rms(prec ) = 0.16442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1177
7.8304 5.2849 3.0986 2.4352 2.1071 2.1071 1.0371 1.0371 1.3738 1.2526
1.2526 1.0778 1.0778 0.9526 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6572.17034144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.29912309
PAW double counting = 7860.04341543 -7840.05327772
entropy T*S EENTRO = 0.01174242
eigenvalues EBANDS = -1026.71185666
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.38894550 eV
energy without entropy = -209.40068791 energy(sigma->0) = -209.39285963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) :-0.1214198E-04 (-0.8551039E-07)
number of electron 92.0000005 magnetization
augmentation part 3.2889762 magnetization
Broyden mixing:
rms(total) = 0.76797E-04 rms(broyden)= 0.76783E-04
rms(prec ) = 0.10717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1467
7.8399 5.5727 3.4638 2.7039 2.2814 1.9637 1.4370 1.4370 1.0348 1.0348
1.3959 1.1342 1.1342 1.0893 1.0893 0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6572.17083848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.29912444
PAW double counting = 7860.06366940 -7840.07350487
entropy T*S EENTRO = 0.01174265
eigenvalues EBANDS = -1026.71140018
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.38895764 eV
energy without entropy = -209.40070029 energy(sigma->0) = -209.39287185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1035
total energy-change (2. order) :-0.1035468E-04 (-0.1595744E-06)
number of electron 92.0000005 magnetization
augmentation part 3.2889826 magnetization
Broyden mixing:
rms(total) = 0.50021E-04 rms(broyden)= 0.49975E-04
rms(prec ) = 0.64270E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1346
7.9896 5.6659 3.9683 2.6931 2.3884 2.0572 1.2091 1.2091 1.0339 1.0339
1.4094 1.2931 1.2931 1.1202 1.1202 0.9865 0.9865 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6572.16911252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.29896847
PAW double counting = 7860.01712670 -7840.02693822
entropy T*S EENTRO = 0.01174291
eigenvalues EBANDS = -1026.71300472
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.38896799 eV
energy without entropy = -209.40071090 energy(sigma->0) = -209.39288230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.8025718E-06 (-0.3203791E-07)
number of electron 92.0000005 magnetization
augmentation part 3.2889826 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3552.21651264
-Hartree energ DENC = -6572.17014829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.29898169
PAW double counting = 7860.04681070 -7840.05663649
entropy T*S EENTRO = 0.01174276
eigenvalues EBANDS = -1026.71196855
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.38896880 eV
energy without entropy = -209.40071156 energy(sigma->0) = -209.39288305
--------------------------------------------------------------------------------------------------------
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 -92.2218 2 -92.5224 3 -56.6097 4 -56.6941 5 -58.9293
6 -58.4394 7 -58.2061 8 -58.2713 9 -58.0325 10 -58.0640
11 -71.9594 12 -72.3175 13 -79.4389 14 -79.1209 15 -78.8466
16 -40.7375 17 -40.8522 18 -40.7664 19 -40.7502 20 -40.6645
21 -40.8344 22 -40.7965 23 -40.7910 24 -40.8266 25 -40.7563
26 -40.8078 27 -41.1478 28 -41.0109 29 -41.1646 30 -40.8929
31 -40.8365 32 -40.9902 33 -40.7215 34 -40.7452 35 -40.7505
36 -40.9935 37 -40.7207 38 -44.6801 39 -41.9471
E-fermi : -3.8707 XC(G=0): -2.6751 alpha+bet : -1.5617
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0210 2.00000
2 -23.9225 2.00000
3 -23.7654 2.00000
4 -21.5559 2.00000
5 -21.1811 2.00000
6 -16.6935 2.00000
7 -16.5570 2.00000
8 -16.5239 2.00000
9 -15.7134 2.00000
10 -15.4792 2.00000
11 -14.9904 2.00000
12 -14.5718 2.00000
13 -14.2114 2.00000
14 -11.7521 2.00000
15 -11.4110 2.00000
16 -10.9053 2.00000
17 -10.6950 2.00000
18 -10.5426 2.00000
19 -10.2458 2.00000
20 -10.1898 2.00000
21 -10.0524 2.00000
22 -9.9941 2.00000
23 -9.8229 2.00000
24 -9.7561 2.00000
25 -9.6455 2.00000
26 -9.5787 2.00000
27 -9.4996 2.00000
28 -8.5846 2.00000
29 -8.5677 2.00000
30 -8.5143 2.00000
31 -8.4426 2.00000
32 -8.3039 2.00000
33 -8.0213 2.00000
34 -8.0107 2.00000
35 -7.7355 2.00000
36 -7.7184 2.00000
37 -6.8881 2.00000
38 -6.5987 2.00000
39 -6.4577 2.00000
40 -6.0987 2.00000
41 -5.7769 2.00000
42 -5.4390 2.00000
43 -5.3603 2.00000
44 -5.0717 2.00000
45 -4.4434 2.00039
46 -4.0395 2.00087
47 -0.2022 -0.00000
48 0.3930 -0.00000
49 0.5804 -0.00000
50 0.7858 -0.00000
51 0.9201 -0.00000
52 1.0390 -0.00000
53 1.1682 -0.00000
54 1.3141 -0.00000
55 1.4918 0.00000
56 1.5992 0.00000
57 1.7229 0.00000
58 1.7917 0.00000
59 1.9152 0.00000
60 1.9781 0.00000
61 2.0039 0.00000
62 2.1505 0.00000
63 2.2237 0.00000
64 2.2771 0.00000
65 2.3988 0.00000
66 2.4424 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.0208 2.00000
2 -23.9223 2.00000
3 -23.7651 2.00000
4 -21.5558 2.00000
5 -21.1810 2.00000
6 -16.6934 2.00000
7 -16.5569 2.00000
8 -16.5238 2.00000
9 -15.7133 2.00000
10 -15.4790 2.00000
11 -14.9903 2.00000
12 -14.5717 2.00000
13 -14.2113 2.00000
14 -11.7519 2.00000
15 -11.4107 2.00000
16 -10.9051 2.00000
17 -10.6946 2.00000
18 -10.5423 2.00000
19 -10.2456 2.00000
20 -10.1896 2.00000
21 -10.0522 2.00000
22 -9.9938 2.00000
23 -9.8227 2.00000
24 -9.7558 2.00000
25 -9.6452 2.00000
26 -9.5784 2.00000
27 -9.4993 2.00000
28 -8.5843 2.00000
29 -8.5675 2.00000
30 -8.5142 2.00000
31 -8.4421 2.00000
32 -8.3037 2.00000
33 -8.0211 2.00000
34 -8.0103 2.00000
35 -7.7352 2.00000
36 -7.7181 2.00000
37 -6.8878 2.00000
38 -6.5983 2.00000
39 -6.4575 2.00000
40 -6.0984 2.00000
41 -5.7766 2.00000
42 -5.4382 2.00000
43 -5.3600 2.00000
44 -5.0711 2.00000
45 -4.4429 2.00040
46 -4.0388 1.99943
47 -0.1560 -0.00000
48 0.1773 -0.00000
49 0.7386 -0.00000
50 0.8645 -0.00000
51 0.9334 -0.00000
52 1.0821 -0.00000
53 1.2533 -0.00000
54 1.3161 -0.00000
55 1.4649 0.00000
56 1.5636 0.00000
57 1.6302 0.00000
58 1.6712 0.00000
59 1.7414 0.00000
60 1.9266 0.00000
61 1.9803 0.00000
62 2.2427 0.00000
63 2.3385 0.00000
64 2.3660 0.00000
65 2.3895 0.00000
66 2.5386 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0212 2.00000
2 -23.9226 2.00000
3 -23.7656 2.00000
4 -21.5559 2.00000
5 -21.1811 2.00000
6 -16.6934 2.00000
7 -16.5571 2.00000
8 -16.5240 2.00000
9 -15.7121 2.00000
10 -15.4793 2.00000
11 -14.9904 2.00000
12 -14.5744 2.00000
13 -14.2115 2.00000
14 -11.7520 2.00000
15 -11.4112 2.00000
16 -10.9058 2.00000
17 -10.6943 2.00000
18 -10.5416 2.00000
19 -10.2507 2.00000
20 -10.1904 2.00000
21 -10.0539 2.00000
22 -9.9937 2.00000
23 -9.8246 2.00000
24 -9.7518 2.00000
25 -9.6415 2.00000
26 -9.5736 2.00000
27 -9.4991 2.00000
28 -8.5874 2.00000
29 -8.5668 2.00000
30 -8.5164 2.00000
31 -8.4430 2.00000
32 -8.3034 2.00000
33 -8.0208 2.00000
34 -8.0135 2.00000
35 -7.7355 2.00000
36 -7.7200 2.00000
37 -6.8922 2.00000
38 -6.5989 2.00000
39 -6.4574 2.00000
40 -6.0984 2.00000
41 -5.7743 2.00000
42 -5.4394 2.00000
43 -5.3603 2.00000
44 -5.0696 2.00000
45 -4.4540 2.00030
46 -4.0388 1.99926
47 -0.0548 -0.00000
48 0.3747 -0.00000
49 0.5474 -0.00000
50 0.7781 -0.00000
51 0.9370 -0.00000
52 1.0170 -0.00000
53 1.1089 -0.00000
54 1.2241 -0.00000
55 1.3380 -0.00000
56 1.5076 0.00000
57 1.5731 0.00000
58 1.7261 0.00000
59 1.8262 0.00000
60 1.9516 0.00000
61 2.0726 0.00000
62 2.1688 0.00000
63 2.2594 0.00000
64 2.3582 0.00000
65 2.4445 0.00000
66 2.4909 0.00000
k-point 4 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -24.0211 2.00000
2 -23.9226 2.00000
3 -23.7656 2.00000
4 -21.5559 2.00000
5 -21.1811 2.00000
6 -16.6935 2.00000
7 -16.5571 2.00000
8 -16.5240 2.00000
9 -15.7135 2.00000
10 -15.4792 2.00000
11 -14.9905 2.00000
12 -14.5718 2.00000
13 -14.2115 2.00000
14 -11.7520 2.00000
15 -11.4109 2.00000
16 -10.9056 2.00000
17 -10.6951 2.00000
18 -10.5429 2.00000
19 -10.2458 2.00000
20 -10.1899 2.00000
21 -10.0526 2.00000
22 -9.9941 2.00000
23 -9.8224 2.00000
24 -9.7561 2.00000
25 -9.6456 2.00000
26 -9.5788 2.00000
27 -9.4998 2.00000
28 -8.5850 2.00000
29 -8.5680 2.00000
30 -8.5147 2.00000
31 -8.4425 2.00000
32 -8.3038 2.00000
33 -8.0215 2.00000
34 -8.0109 2.00000
35 -7.7362 2.00000
36 -7.7190 2.00000
37 -6.8883 2.00000
38 -6.6002 2.00000
39 -6.4586 2.00000
40 -6.0992 2.00000
41 -5.7772 2.00000
42 -5.4392 2.00000
43 -5.3601 2.00000
44 -5.0722 2.00000
45 -4.4438 2.00039
46 -4.0401 2.00227
47 -0.0653 -0.00000
48 0.3258 -0.00000
49 0.5713 -0.00000
50 0.6868 -0.00000
51 0.8980 -0.00000
52 1.0408 -0.00000
53 1.1690 -0.00000
54 1.3404 -0.00000
55 1.4390 -0.00000
56 1.5345 0.00000
57 1.6859 0.00000
58 1.7882 0.00000
59 1.8174 0.00000
60 2.0217 0.00000
61 2.0530 0.00000
62 2.1691 0.00000
63 2.2492 0.00000
64 2.3406 0.00000
65 2.4115 0.00000
66 2.4896 0.00000
k-point 5 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -24.0211 2.00000
2 -23.9225 2.00000
3 -23.7655 2.00000
4 -21.5559 2.00000
5 -21.1811 2.00000
6 -16.6934 2.00000
7 -16.5571 2.00000
8 -16.5240 2.00000
9 -15.7120 2.00000
10 -15.4792 2.00000
11 -14.9903 2.00000
12 -14.5744 2.00000
13 -14.2115 2.00000
14 -11.7519 2.00000
15 -11.4112 2.00000
16 -10.9057 2.00000
17 -10.6943 2.00000
18 -10.5414 2.00000
19 -10.2507 2.00000
20 -10.1904 2.00000
21 -10.0538 2.00000
22 -9.9935 2.00000
23 -9.8245 2.00000
24 -9.7518 2.00000
25 -9.6413 2.00000
26 -9.5735 2.00000
27 -9.4990 2.00000
28 -8.5874 2.00000
29 -8.5667 2.00000
30 -8.5164 2.00000
31 -8.4430 2.00000
32 -8.3033 2.00000
33 -8.0208 2.00000
34 -8.0133 2.00000
35 -7.7353 2.00000
36 -7.7199 2.00000
37 -6.8922 2.00000
38 -6.5988 2.00000
39 -6.4573 2.00000
40 -6.0983 2.00000
41 -5.7742 2.00000
42 -5.4389 2.00000
43 -5.3604 2.00000
44 -5.0694 2.00000
45 -4.4538 2.00030
46 -4.0385 1.99872
47 -0.0083 -0.00000
48 0.3104 -0.00000
49 0.4384 -0.00000
50 0.8110 -0.00000
51 0.9870 -0.00000
52 1.0265 -0.00000
53 1.1225 -0.00000
54 1.3164 -0.00000
55 1.4606 0.00000
56 1.5289 0.00000
57 1.6602 0.00000
58 1.6932 0.00000
59 1.7516 0.00000
60 1.8773 0.00000
61 1.9786 0.00000
62 2.1126 0.00000
63 2.1935 0.00000
64 2.3242 0.00000
65 2.3687 0.00000
66 2.3904 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -24.0210 2.00000
2 -23.9226 2.00000
3 -23.7655 2.00000
4 -21.5559 2.00000
5 -21.1811 2.00000
6 -16.6935 2.00000
7 -16.5571 2.00000
8 -16.5240 2.00000
9 -15.7135 2.00000
10 -15.4791 2.00000
11 -14.9904 2.00000
12 -14.5718 2.00000
13 -14.2114 2.00000
14 -11.7520 2.00000
15 -11.4108 2.00000
16 -10.9055 2.00000
17 -10.6951 2.00000
18 -10.5427 2.00000
19 -10.2458 2.00000
20 -10.1899 2.00000
21 -10.0525 2.00000
22 -9.9941 2.00000
23 -9.8224 2.00000
24 -9.7562 2.00000
25 -9.6455 2.00000
26 -9.5787 2.00000
27 -9.4996 2.00000
28 -8.5849 2.00000
29 -8.5679 2.00000
30 -8.5146 2.00000
31 -8.4423 2.00000
32 -8.3037 2.00000
33 -8.0214 2.00000
34 -8.0108 2.00000
35 -7.7360 2.00000
36 -7.7189 2.00000
37 -6.8883 2.00000
38 -6.6000 2.00000
39 -6.4586 2.00000
40 -6.0992 2.00000
41 -5.7772 2.00000
42 -5.4389 2.00000
43 -5.3601 2.00000
44 -5.0720 2.00000
45 -4.4436 2.00039
46 -4.0399 2.00180
47 -0.0183 -0.00000
48 0.2664 -0.00000
49 0.4455 -0.00000
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66 2.4686 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
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45 -4.4538 2.00030
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k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -24.0210 2.00000
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31 -8.4426 2.00000
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53 1.1338 -0.00000
54 1.2281 -0.00000
55 1.2662 -0.00000
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63 2.3053 0.00000
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65 2.5595 0.00000
66 2.6442 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -24.0209 2.00000
2 -23.9224 2.00000
3 -23.7653 2.00000
4 -21.5559 2.00000
5 -21.1811 2.00000
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31 -8.4426 2.00000
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54 1.1146 -0.00000
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61 2.0757 0.00000
62 2.1433 0.00000
63 2.2386 0.00000
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65 2.3584 0.00000
66 2.4831 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -24.0209 2.00000
2 -23.9224 2.00000
3 -23.7653 2.00000
4 -21.5559 2.00000
5 -21.1811 2.00000
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61 2.0196 0.00000
62 2.1013 0.00000
63 2.2159 0.00000
64 2.3104 0.00000
65 2.3819 0.00000
66 2.4569 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
19.465 27.163 0.004 -0.000 -0.007 0.007 -0.001 -0.013
27.163 37.911 0.005 -0.001 -0.009 0.009 -0.001 -0.018
0.004 0.005 4.333 0.001 -0.000 8.083 0.002 -0.001
-0.000 -0.001 0.001 4.330 0.000 0.002 8.076 0.000
-0.007 -0.009 -0.000 0.000 4.333 -0.001 0.000 8.082
0.007 0.009 8.083 0.002 -0.001 15.086 0.004 -0.002
-0.001 -0.001 0.002 8.076 0.000 0.004 15.074 0.000
-0.013 -0.018 -0.001 0.000 8.082 -0.002 0.000 15.084
total augmentation occupancy for first ion, spin component: 1
10.022 -4.914 0.509 0.054 -0.483 -0.240 -0.033 0.201
-4.914 2.578 -0.392 -0.025 0.371 0.172 0.021 -0.141
0.509 -0.392 5.429 0.518 0.124 -1.728 -0.230 -0.027
0.054 -0.025 0.518 3.959 0.161 -0.230 -1.053 -0.057
-0.483 0.371 0.124 0.161 4.917 -0.027 -0.057 -1.471
-0.240 0.172 -1.728 -0.230 -0.027 0.572 0.092 0.002
-0.033 0.021 -0.230 -1.053 -0.057 0.092 0.296 0.019
0.201 -0.141 -0.027 -0.057 -1.471 0.002 0.019 0.458
------------------------ aborting loop because EDIFF is reached ----------------------------------------