vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.07.09 10:36:29
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = * CsNa7ZnPb7Br24 (P1) ~ vasp_1 (VASP)
PREC = Accurate
ENCUT = 500.000
IBRION = 2
NSW = 100
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
GGA = PS
ISPIN = 1
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 -1 2 -1 -1
LDAUU = 0 0 10.0 0 0
LDAUJ = 0 0 0 0 0
LMAXMIX = 4
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.54 2.35 1.25 1.47 1.14
NPAR = 64
POTCAR: PAW_PBE Na_pv 19Sep2006
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE Zn 06Sep2000
POTCAR: PAW_PBE Pb_d 06Sep2000
POTCAR: PAW_PBE Br 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Na_pv 19Sep2006
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= 1 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= 0 read in
real space projection operators read in
non local Contribution for L= 0 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 Cs_sv 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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Zn 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Pb_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Br 06Sep2000
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You enforced a specific xc type in the INCAR file but a different |
| type was found in the POTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
PAW_PBE Na_pv 19Sep2006 :
energy of atom 1 EATOM= -766.0439
kinetic energy error for atom= 0.0021 (will be added to EATOM!!)
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 2 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE Zn 06Sep2000 :
energy of atom 3 EATOM=-1748.8345
kinetic energy error for atom= 0.0029 (will be added to EATOM!!)
PAW_PBE Pb_d 06Sep2000 :
energy of atom 4 EATOM=-1661.6185
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE Br 06Sep2000 :
energy of atom 5 EATOM= -368.4488
kinetic energy error for atom= 0.0011 (will be added to EATOM!!)
POSCAR: * CsNa7ZnPb7Br24 (P1) ~ vasp_1 (VASP)
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 14
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000-
2 0.000 0.000 0.500-
3 0.000 0.500 0.000-
4 0.000 0.500 0.500-
5 0.500 0.000 0.000-
6 0.500 0.000 0.500-
7 0.500 0.500 0.000-
8 0.500 0.500 0.500- 18 4.13 20 4.13 22 4.13 24 4.13 29 4.13 30 4.13 31 4.13 32 4.13
35 4.13 36 4.13 39 4.13 40 4.13
9 0.250 0.250 0.250-
10 0.250 0.250 0.750- 17 2.92 26 2.92 34 2.92 30 2.92 18 2.92 36 2.92
11 0.250 0.750 0.250- 19 2.92 27 2.92 33 2.92 31 2.92 20 2.92 35 2.92
12 0.250 0.750 0.750- 19 2.92 28 2.92 34 2.92 32 2.92 20 2.92 36 2.92
13 0.750 0.250 0.250- 21 2.92 25 2.92 37 2.92 29 2.92 22 2.92 39 2.92
14 0.750 0.250 0.750- 21 2.92 26 2.92 38 2.92 30 2.92 22 2.92 40 2.92
15 0.750 0.750 0.250- 23 2.92 27 2.92 37 2.92 31 2.92 24 2.92 39 2.92
16 0.750 0.750 0.750- 23 2.92 28 2.92 38 2.92 32 2.92 24 2.92 40 2.92
17 0.250 0.250 0.000- 10 2.92
18 0.250 0.250 0.500- 10 2.92 8 4.13
19 0.250 0.750 0.000- 11 2.92 12 2.92
20 0.250 0.750 0.500- 11 2.92 12 2.92 8 4.13
21 0.750 0.250 0.000- 13 2.92 14 2.92
22 0.750 0.250 0.500- 13 2.92 14 2.92 8 4.13
23 0.750 0.750 0.000- 15 2.92 16 2.92
24 0.750 0.750 0.500- 15 2.92 16 2.92 8 4.13
25 0.000 0.250 0.250- 13 2.92
26 0.000 0.250 0.750- 10 2.92 14 2.92
27 0.000 0.750 0.250- 11 2.92 15 2.92
28 0.000 0.750 0.750- 12 2.92 16 2.92
29 0.500 0.250 0.250- 13 2.92 8 4.13
30 0.500 0.250 0.750- 10 2.92 14 2.92 8 4.13
31 0.500 0.750 0.250- 11 2.92 15 2.92 8 4.13
32 0.500 0.750 0.750- 12 2.92 16 2.92 8 4.13
33 0.250 0.000 0.250- 11 2.92
34 0.250 0.000 0.750- 10 2.92 12 2.92
35 0.250 0.500 0.250- 11 2.92 8 4.13
36 0.250 0.500 0.750- 10 2.92 12 2.92 8 4.13
37 0.750 0.000 0.250- 13 2.92 15 2.92
38 0.750 0.000 0.750- 14 2.92 16 2.92
39 0.750 0.500 0.250- 13 2.92 15 2.92 8 4.13
40 0.750 0.500 0.750- 14 2.92 16 2.92 8 4.13
LATTYP: Found a simple cubic cell.
ALAT = 11.6854213500
Lattice vectors:
A1 = ( 11.6854213500, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.6854213500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.6854213500)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 6 space group operations
(whereof 6 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_3v.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 6 space group operations
(whereof 6 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_3v.
Subroutine INISYM returns: Found 6 space group operations
(whereof 6 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1595.6334
direct lattice vectors reciprocal lattice vectors
11.685421350 0.000000000 0.000000000 0.085576717 0.000000000 0.000000000
0.000000000 11.685421350 0.000000000 0.000000000 0.085576717 0.000000000
0.000000000 0.000000000 11.685421350 0.000000000 0.000000000 0.085576717
length of vectors
11.685421350 11.685421350 11.685421350 0.085576717 0.085576717 0.085576717
position of ions in fractional coordinates (direct lattice)
0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 0.500000000
0.000000000 0.500000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.000000000 0.000000000
0.500000000 0.000000000 0.500000000
0.500000000 0.500000000 0.000000000
0.500000000 0.500000000 0.500000000
0.249989480 0.249989480 0.249989480
0.249989480 0.249989480 0.750010520
0.249989480 0.750010520 0.249989480
0.249989480 0.750010520 0.750010520
0.750010520 0.249989480 0.249989480
0.750010520 0.249989480 0.750010520
0.750010520 0.750010520 0.249989480
0.750010520 0.750010520 0.750010520
0.250002510 0.250002510 0.000000000
0.249906490 0.249906490 0.500000000
0.250002510 0.749997490 0.000000000
0.249906490 0.750093510 0.500000000
0.749997490 0.250002510 0.000000000
0.750093510 0.249906490 0.500000000
0.749997490 0.749997490 0.000000000
0.750093510 0.750093510 0.500000000
0.000000000 0.250002510 0.250002510
0.000000000 0.250002510 0.749997490
0.000000000 0.749997490 0.250002510
0.000000000 0.749997490 0.749997490
0.500000000 0.249906490 0.249906490
0.500000000 0.249906490 0.750093510
0.500000000 0.750093510 0.249906490
0.500000000 0.750093510 0.750093510
0.250002510 0.000000000 0.250002510
0.250002510 0.000000000 0.749997490
0.249906490 0.500000000 0.249906490
0.249906490 0.500000000 0.750093510
0.749997490 0.000000000 0.250002510
0.749997490 0.000000000 0.749997490
0.750093510 0.500000000 0.249906490
0.750093510 0.500000000 0.750093510
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
40 40
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042788359 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.042788359 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042788359 0.000000000 0.000000000 0.500000000
Length of vectors
0.042788359 0.042788359 0.042788359
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 3.000000
0.500000 0.500000 0.000000 3.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042788 0.000000 0.000000 3.000000
0.042788 0.042788 0.000000 3.000000
0.042788 0.042788 0.042788 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 256
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 24453
dimension x,y,z NGX = 90 NGY = 90 NGZ = 90
dimension x,y,z NGXF= 180 NGYF= 180 NGZF= 180
support grid NGXF= 180 NGYF= 180 NGZF= 180
ions per type = 7 1 1 7 24
NGX,Y,Z is equivalent to a cutoff of 12.80, 12.80, 12.80 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.61, 25.61, 25.61 a.u.
SYSTEM = unknown system
POSCAR = * CsNa7ZnPb7Br24 (P1) ~ vasp_1 (VASP)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 500.0 eV 36.75 Ry 6.06 a.u. 21.31 21.31 21.31*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 575.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 4 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 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= -0.312E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 22.99132.90 65.39207.20 79.90
Ionic Valenz
ZVAL = 7.00 9.00 12.00 14.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.54 2.35 1.25 1.47 1.14
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 336.0000 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 = 0; SIGMA = 0.05 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.98E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 39.89 269.20
Fermi-wavevector in a.u.,A,eV,Ry = 0.973965 1.840528 12.906605 0.948609
Thomas-Fermi vector in A = 2.104387
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
LDA+U is selected, type is set to LDAUTYPE = 2
angular momentum for each species LDAUL = -1 -1 2 -1 -1
U (eV) for each species LDAUU = 0.0 0.0 10.0 0.0 0.0
J (eV) for each species LDAUJ = 0.0 0.0 0.0 0.0 0.0
Exchange correlation treatment:
GGA = PS GGA type
LEXCH = 14 internal setting for exchange type
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 88
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 1595.63
direct lattice vectors reciprocal lattice vectors
11.685421350 0.000000000 0.000000000 0.085576717 0.000000000 0.000000000
0.000000000 11.685421350 0.000000000 0.000000000 0.085576717 0.000000000
0.000000000 0.000000000 11.685421350 0.000000000 0.000000000 0.085576717
length of vectors
11.685421350 11.685421350 11.685421350 0.085576717 0.085576717 0.085576717
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04278836 0.00000000 0.00000000 0.375
0.04278836 0.04278836 0.00000000 0.375
0.04278836 0.04278836 0.04278836 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.375
0.50000000 0.50000000 0.00000000 0.375
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.00000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.50000000 0.50000000 0.50000000
0.24998948 0.24998948 0.24998948
0.24998948 0.24998948 0.75001052
0.24998948 0.75001052 0.24998948
0.24998948 0.75001052 0.75001052
0.75001052 0.24998948 0.24998948
0.75001052 0.24998948 0.75001052
0.75001052 0.75001052 0.24998948
0.75001052 0.75001052 0.75001052
0.25000251 0.25000251 0.00000000
0.24990649 0.24990649 0.50000000
0.25000251 0.74999749 0.00000000
0.24990649 0.75009351 0.50000000
0.74999749 0.25000251 0.00000000
0.75009351 0.24990649 0.50000000
0.74999749 0.74999749 0.00000000
0.75009351 0.75009351 0.50000000
0.00000000 0.25000251 0.25000251
0.00000000 0.25000251 0.74999749
0.00000000 0.74999749 0.25000251
0.00000000 0.74999749 0.74999749
0.50000000 0.24990649 0.24990649
0.50000000 0.24990649 0.75009351
0.50000000 0.75009351 0.24990649
0.50000000 0.75009351 0.75009351
0.25000251 0.00000000 0.25000251
0.25000251 0.00000000 0.74999749
0.24990649 0.50000000 0.24990649
0.24990649 0.50000000 0.75009351
0.74999749 0.00000000 0.25000251
0.74999749 0.00000000 0.74999749
0.75009351 0.50000000 0.24990649
0.75009351 0.50000000 0.75009351
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 5.84271068
0.00000000 5.84271068 0.00000000
0.00000000 5.84271068 5.84271068
5.84271068 0.00000000 0.00000000
5.84271068 0.00000000 5.84271068
5.84271068 5.84271068 0.00000000
5.84271068 5.84271068 5.84271068
2.92123241 2.92123241 2.92123241
2.92123241 2.92123241 8.76418894
2.92123241 8.76418894 2.92123241
2.92123241 8.76418894 8.76418894
8.76418894 2.92123241 2.92123241
8.76418894 2.92123241 8.76418894
8.76418894 8.76418894 2.92123241
8.76418894 8.76418894 8.76418894
2.92138467 2.92138467 0.00000000
2.92026263 2.92026263 5.84271068
2.92138467 8.76403668 0.00000000
2.92026263 8.76515872 5.84271068
8.76403668 2.92138467 0.00000000
8.76515872 2.92026263 5.84271068
8.76403668 8.76403668 0.00000000
8.76515872 8.76515872 5.84271068
0.00000000 2.92138467 2.92138467
0.00000000 2.92138467 8.76403668
0.00000000 8.76403668 2.92138467
0.00000000 8.76403668 8.76403668
5.84271068 2.92026263 2.92026263
5.84271068 2.92026263 8.76515872
5.84271068 8.76515872 2.92026263
5.84271068 8.76515872 8.76515872
2.92138467 0.00000000 2.92138467
2.92138467 0.00000000 8.76403668
2.92026263 5.84271068 2.92026263
2.92026263 5.84271068 8.76515872
8.76403668 0.00000000 2.92138467
8.76403668 0.00000000 8.76403668
8.76515872 5.84271068 2.92026263
8.76515872 5.84271068 8.76515872
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40483
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40498
k-point 3 : 0.5000 0.5000 0.0000 plane waves: 40540
k-point 4 : 0.5000 0.5000 0.5000 plane waves: 40560
maximum and minimum number of plane-waves per node : 40560 40483
maximum number of plane-waves: 40560
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 21
IXMIN= -21 IYMIN= -21 IZMIN= -21
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
NGX is ok and might be reduce to 90
NGY is ok and might be reduce to 90
NGZ is ok and might be reduce to 90
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 227386. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 142827. kBytes
fftplans : 6269. kBytes
grid : 37134. kBytes
one-center: 622. kBytes
wavefun : 10534. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 43
(NGX =180 NGY =180 NGZ =180)
gives a total of 79507 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 336.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 845 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.152
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3061798E+04 (-0.1419943E+05)
number of electron 336.0000000 magnetization
augmentation part 336.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9301.77364295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.66075026
PAW double counting = 22510.24491998 -22985.59608475
entropy T*S EENTRO = -0.02738698
eigenvalues EBANDS = -233.06088338
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3061.79810537 eV
energy without entropy = 3061.82549235 energy(sigma->0) = 3061.81179886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2781435E+04 (-0.2653956E+04)
number of electron 336.0000000 magnetization
augmentation part 336.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9301.77364295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.66075026
PAW double counting = 22510.24491998 -22985.59608475
entropy T*S EENTRO = -0.01029925
eigenvalues EBANDS = -3014.51294466
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.36313181 eV
energy without entropy = 280.37343106 energy(sigma->0) = 280.36828144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.3950556E+03 (-0.3899921E+03)
number of electron 336.0000000 magnetization
augmentation part 336.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9301.77364295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.66075026
PAW double counting = 22510.24491998 -22985.59608475
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3409.57881017
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.69243444 eV
energy without entropy = -114.69243444 energy(sigma->0) = -114.69243444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1293706E+02 (-0.1291414E+02)
number of electron 336.0000000 magnetization
augmentation part 336.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9301.77364295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.66075026
PAW double counting = 22510.24491998 -22985.59608475
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3422.51586668
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.62949095 eV
energy without entropy = -127.62949095 energy(sigma->0) = -127.62949095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.3771201E+00 (-0.3770850E+00)
number of electron 336.0000107 magnetization
augmentation part 41.7558008 magnetization
Broyden mixing:
rms(total) = 0.12985E+01 rms(broyden)= 0.12985E+01
rms(prec ) = 0.16597E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9301.77364295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.66075026
PAW double counting = 22510.24491998 -22985.59608475
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3422.89298675
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.00661103 eV
energy without entropy = -128.00661103 energy(sigma->0) = -128.00661103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) : 0.5254943E+01 (-0.5915991E+00)
number of electron 336.0000106 magnetization
augmentation part 42.5544992 magnetization
Broyden mixing:
rms(total) = 0.75330E+00 rms(broyden)= 0.75330E+00
rms(prec ) = 0.89641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7709
1.7709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9325.84314385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.97134584
PAW double counting = 23127.86227514 -23591.78884042
entropy T*S EENTRO = -0.00000003
eigenvalues EBANDS = -3410.30373816
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.75166828 eV
energy without entropy = -122.75166825 energy(sigma->0) = -122.75166827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.7884841E+00 (-0.3563354E+00)
number of electron 336.0000106 magnetization
augmentation part 43.0217381 magnetization
Broyden mixing:
rms(total) = 0.29455E+00 rms(broyden)= 0.29455E+00
rms(prec ) = 0.36425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6250
1.6250 1.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9344.65679234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.90535988
PAW double counting = 23989.47160772 -24448.78255179
entropy T*S EENTRO = -0.00332538
eigenvalues EBANDS = -3399.24791548
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.96318419 eV
energy without entropy = -121.95985882 energy(sigma->0) = -121.96152151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) : 0.7361422E-01 (-0.3541888E-01)
number of electron 336.0000106 magnetization
augmentation part 42.8448909 magnetization
Broyden mixing:
rms(total) = 0.10035E+00 rms(broyden)= 0.10035E+00
rms(prec ) = 0.15786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
2.3994 1.2913 1.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9344.35666416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.13667207
PAW double counting = 24292.47640625 -24752.85370134
entropy T*S EENTRO = -0.00093836
eigenvalues EBANDS = -3398.64177764
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.88956998 eV
energy without entropy = -121.88863161 energy(sigma->0) = -121.88910079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.2473452E-01 (-0.6677166E-02)
number of electron 336.0000106 magnetization
augmentation part 42.8705134 magnetization
Broyden mixing:
rms(total) = 0.41028E-01 rms(broyden)= 0.41027E-01
rms(prec ) = 0.64974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
2.4376 1.1609 1.1609 1.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9347.45022696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.00026166
PAW double counting = 24458.70884425 -24918.57200709
entropy T*S EENTRO = -0.00231483
eigenvalues EBANDS = -3396.89982568
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.86483546 eV
energy without entropy = -121.86252063 energy(sigma->0) = -121.86367804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.9086802E-03 (-0.1017396E-02)
number of electron 336.0000106 magnetization
augmentation part 42.8746124 magnetization
Broyden mixing:
rms(total) = 0.22373E-01 rms(broyden)= 0.22373E-01
rms(prec ) = 0.37833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8042
3.1770 2.2870 1.1305 1.1305 1.2959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9348.35806416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.04970699
PAW double counting = 24412.86499790 -24873.21593573
entropy T*S EENTRO = -0.00159523
eigenvalues EBANDS = -3395.55346974
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.86392678 eV
energy without entropy = -121.86233154 energy(sigma->0) = -121.86312916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.3618826E-03 (-0.1125199E-02)
number of electron 336.0000106 magnetization
augmentation part 42.8870175 magnetization
Broyden mixing:
rms(total) = 0.61686E-02 rms(broyden)= 0.61685E-02
rms(prec ) = 0.91519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
3.4150 2.4389 1.3089 1.3089 1.0134 1.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9349.46346142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.14319257
PAW double counting = 24369.01259749 -24829.53713667
entropy T*S EENTRO = -0.00148368
eigenvalues EBANDS = -3394.36843015
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.86428866 eV
energy without entropy = -121.86280498 energy(sigma->0) = -121.86354682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.5255198E-04 (-0.7365425E-04)
number of electron 336.0000106 magnetization
augmentation part 42.8840651 magnetization
Broyden mixing:
rms(total) = 0.39422E-02 rms(broyden)= 0.39422E-02
rms(prec ) = 0.50691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7505
3.7015 2.3222 1.8442 1.3814 1.1078 1.1078 0.7887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9349.62023913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.12874049
PAW double counting = 24363.03783947 -24823.60315298
entropy T*S EENTRO = -0.00144890
eigenvalues EBANDS = -3394.15651336
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.86434121 eV
energy without entropy = -121.86289231 energy(sigma->0) = -121.86361676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.3248586E-04 (-0.1046204E-04)
number of electron 336.0000106 magnetization
augmentation part 42.8837596 magnetization
Broyden mixing:
rms(total) = 0.19547E-02 rms(broyden)= 0.19547E-02
rms(prec ) = 0.26196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7850
3.9395 2.5051 2.2398 1.2411 1.2411 1.1053 1.1053 0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9349.64423361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.12705651
PAW double counting = 24366.33454499 -24826.85623498
entropy T*S EENTRO = -0.00151257
eigenvalues EBANDS = -3394.17442724
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.86437370 eV
energy without entropy = -121.86286113 energy(sigma->0) = -121.86361741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4602251E-05 (-0.3216910E-05)
number of electron 336.0000106 magnetization
augmentation part 42.8837596 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 636.26139677
Ewald energy TEWEN = -16440.23293007
-Hartree energ DENC = -9349.62219229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.12378175
PAW double counting = 24366.15093505 -24826.65307993
entropy T*S EENTRO = -0.00153003
eigenvalues EBANDS = -3394.21272604
atomic energy EATOM = 28123.32196649
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.86437830 eV
energy without entropy = -121.86284827 energy(sigma->0) = -121.86361328
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9254 1.1312 0.9521 1.1541 1.0178
(the norm of the test charge is 1.0000)
1 -50.4355 2 -50.4324 3 -50.4324 4 -50.4398 5 -50.4324
6 -50.4398 7 -50.4398 8 -50.4648 9 -38.3699 10 -96.3400
11 -96.3400 12 -96.2747 13 -96.3400 14 -96.2747 15 -96.2747
16 -96.2688 17 -64.5720 18 -64.5700 19 -64.5638 20 -64.5614
21 -64.5638 22 -64.5614 23 -64.5675 24 -64.5640 25 -64.5720
26 -64.5638 27 -64.5638 28 -64.5675 29 -64.5700 30 -64.5614
31 -64.5614 32 -64.5640 33 -64.5720 34 -64.5638 35 -64.5700
36 -64.5614 37 -64.5638 38 -64.5675 39 -64.5614 40 -64.5640
E-fermi : 0.5760 XC(G=0): -7.1838 alpha+bet : -5.8791
Fermi energy: 0.5759943479
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7265 2.00000
2 -24.7265 2.00000
3 -24.7265 2.00000
4 -24.7263 2.00000
5 -24.7263 2.00000
6 -24.7263 2.00000
7 -24.7248 2.00000
8 -24.7248 2.00000
9 -24.7248 2.00000
10 -24.7221 2.00000
11 -24.7221 2.00000
12 -24.7205 2.00000
13 -24.7190 2.00000
14 -24.7190 2.00000
15 -24.7190 2.00000
16 -24.7189 2.00000
17 -24.7189 2.00000
18 -24.7189 2.00000
19 -24.7174 2.00000
20 -24.7174 2.00000
21 -24.7174 2.00000
22 -20.7251 2.00000
23 -16.1842 2.00000
24 -16.1773 2.00000
25 -16.1773 2.00000
26 -16.1693 2.00000
27 -16.1693 2.00000
28 -16.1666 2.00000
29 -16.1288 2.00000
30 -16.1288 2.00000
31 -16.0938 2.00000
32 -16.0769 2.00000
33 -16.0769 2.00000
34 -16.0577 2.00000
35 -16.0392 2.00000
36 -16.0392 2.00000
37 -16.0318 2.00000
38 -16.0318 2.00000
39 -16.0318 2.00000
40 -16.0317 2.00000
41 -16.0317 2.00000
42 -16.0317 2.00000
43 -16.0256 2.00000
44 -16.0256 2.00000
45 -16.0256 2.00000
46 -15.9696 2.00000
47 -15.9696 2.00000
48 -15.9696 2.00000
49 -15.9692 2.00000
50 -15.9692 2.00000
51 -15.9692 2.00000
52 -15.9691 2.00000
53 -15.9691 2.00000
54 -15.9690 2.00000
55 -15.9636 2.00000
56 -15.9635 2.00000
57 -15.9635 2.00000
58 -14.1785 2.00000
59 -13.9758 2.00000
60 -13.9758 2.00000
61 -13.8821 2.00000
62 -13.7923 2.00000
63 -13.7923 2.00000
64 -13.7920 2.00000
65 -13.7889 2.00000
66 -13.7889 2.00000
67 -13.7885 2.00000
68 -13.7876 2.00000
69 -13.7876 2.00000
70 -13.7875 2.00000
71 -13.7235 2.00000
72 -13.7235 2.00000
73 -13.6766 2.00000
74 -13.6766 2.00000
75 -13.6766 2.00000
76 -13.6152 2.00000
77 -13.4539 2.00000
78 -13.4539 2.00000
79 -13.4297 2.00000
80 -13.4297 2.00000
81 -13.4285 2.00000
82 -10.9046 2.00000
83 -10.9046 2.00000
84 -10.8203 2.00000
85 -10.8202 2.00000
86 -10.8202 2.00000
87 -8.3422 2.00000
88 -7.8110 2.00000
89 -7.8110 2.00000
90 -7.5131 2.00000
91 -7.5097 2.00000
92 -7.5097 2.00000
93 -7.5015 2.00000
94 -7.1377 2.00000
95 -7.1377 2.00000
96 -6.5307 2.00000
97 -3.7598 2.00000
98 -3.7594 2.00000
99 -3.7594 2.00000
100 -3.6577 2.00000
101 -3.6577 2.00000
102 -3.6561 2.00000
103 -3.5697 2.00000
104 -3.5687 2.00000
105 -3.5687 2.00000
106 -3.5675 2.00000
107 -3.2145 2.00000
108 -3.2131 2.00000
109 -3.2131 2.00000
110 -2.4587 2.00000
111 -2.4587 2.00000
112 -2.4394 2.00000
113 -2.3582 2.00000
114 -2.3579 2.00000
115 -2.3579 2.00000
116 -2.2070 2.00000
117 -2.2070 2.00000
118 -2.1859 2.00000
119 -1.8963 2.00000
120 -1.8803 2.00000
121 -1.8803 2.00000
122 -1.8431 2.00000
123 -1.8431 2.00000
124 -1.8284 2.00000
125 -1.7025 2.00000
126 -1.7025 2.00000
127 -1.6986 2.00000
128 -1.6939 2.00000
129 -1.6881 2.00000
130 -1.6881 2.00000
131 -1.6511 2.00000
132 -1.6511 2.00000
133 -1.6494 2.00000
134 -1.6197 2.00000
135 -1.6197 2.00000
136 -1.6172 2.00000
137 -1.6125 2.00000
138 -1.6077 2.00000
139 -1.6077 2.00000
140 -1.5778 2.00000
141 -1.5778 2.00000
142 -1.5692 2.00000
143 -1.5412 2.00000
144 -1.5412 2.00000
145 -1.4755 2.00000
146 -1.4755 2.00000
147 -1.4728 2.00000
148 -1.4537 2.00000
149 -1.4498 2.00000
150 -1.4498 2.00000
151 -1.4000 2.00000
152 -1.4000 2.00000
153 -1.3951 2.00000
154 -1.3667 2.00000
155 -1.3656 2.00000
156 -1.3656 2.00000
157 -0.9881 2.00000
158 -0.9881 2.00000
159 -0.9860 2.00000
160 -0.9304 2.00000
161 -0.9304 2.00000
162 -0.9284 2.00000
163 -0.7135 2.00000
164 -0.7135 2.00000
165 -0.5171 2.00000
166 0.0403 2.00000
167 0.0403 2.00000
168 0.5142 1.91957
169 2.1356 0.00000
170 2.2631 0.00000
171 2.2631 0.00000
172 2.2631 0.00000
173 2.3385 0.00000
174 2.7082 0.00000
175 2.7082 0.00000
176 2.7090 0.00000
177 2.9654 0.00000
178 2.9654 0.00000
179 2.9674 0.00000
180 3.1126 0.00000
181 3.5165 0.00000
182 3.5165 0.00000
183 3.6324 0.00000
184 3.7050 0.00000
185 3.7050 0.00000
186 3.7104 0.00000
187 3.7895 0.00000
188 3.7895 0.00000
189 4.4838 0.00000
190 4.4838 0.00000
191 4.5335 0.00000
192 5.5569 0.00000
193 5.5701 0.00000
194 5.5934 0.00000
195 5.5934 0.00000
196 5.6479 0.00000
197 5.6533 0.00000
198 5.6533 0.00000
199 5.6644 0.00000
200 5.6644 0.00000
201 5.6832 0.00000
202 5.6832 0.00000
203 5.7147 0.00000
204 5.9643 0.00000
205 5.9643 0.00000
206 5.9817 0.00000
207 5.9817 0.00000
208 6.0181 0.00000
209 6.0533 0.00000
210 6.0834 0.00000
211 6.1507 0.00000
212 6.1507 0.00000
213 6.3483 0.00000
214 6.3717 0.00000
215 6.3717 0.00000
216 6.4026 0.00000
217 6.4026 0.00000
218 6.4104 0.00000
219 6.5728 0.00000
220 6.5790 0.00000
221 6.5790 0.00000
222 6.8150 0.00000
223 6.8171 0.00000
224 6.8171 0.00000
225 6.8247 0.00000
226 6.8247 0.00000
227 6.9566 0.00000
228 7.0042 0.00000
229 7.0042 0.00000
230 7.0453 0.00000
231 7.0453 0.00000
232 7.0803 0.00000
233 7.2975 0.00000
234 7.2975 0.00000
235 7.3151 0.00000
236 7.4728 0.00000
237 7.7133 0.00000
238 7.7133 0.00000
239 7.7313 0.00000
240 8.0176 0.00000
241 8.0176 0.00000
242 8.0549 0.00000
243 8.0549 0.00000
244 8.1035 0.00000
245 8.2405 0.00000
246 8.2405 0.00000
247 8.2779 0.00000
248 8.3662 0.00000
249 8.3662 0.00000
250 8.3729 0.00000
251 8.4035 0.00000
252 8.4035 0.00000
253 8.4273 0.00000
254 8.8043 0.00000
255 8.8057 0.00000
256 8.8219 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7265 2.00000
2 -24.7265 2.00000
3 -24.7265 2.00000
4 -24.7263 2.00000
5 -24.7263 2.00000
6 -24.7263 2.00000
7 -24.7248 2.00000
8 -24.7248 2.00000
9 -24.7248 2.00000
10 -24.7221 2.00000
11 -24.7221 2.00000
12 -24.7205 2.00000
13 -24.7190 2.00000
14 -24.7190 2.00000
15 -24.7190 2.00000
16 -24.7189 2.00000
17 -24.7189 2.00000
18 -24.7189 2.00000
19 -24.7174 2.00000
20 -24.7174 2.00000
21 -24.7174 2.00000
22 -20.7251 2.00000
23 -16.1783 2.00000
24 -16.1780 2.00000
25 -16.1700 2.00000
26 -16.1663 2.00000
27 -16.1570 2.00000
28 -16.1563 2.00000
29 -16.1360 2.00000
30 -16.1205 2.00000
31 -16.0901 2.00000
32 -16.0857 2.00000
33 -16.0757 2.00000
34 -16.0695 2.00000
35 -16.0657 2.00000
36 -16.0404 2.00000
37 -16.0318 2.00000
38 -16.0318 2.00000
39 -16.0318 2.00000
40 -16.0317 2.00000
41 -16.0317 2.00000
42 -16.0317 2.00000
43 -16.0256 2.00000
44 -16.0256 2.00000
45 -16.0256 2.00000
46 -15.9696 2.00000
47 -15.9696 2.00000
48 -15.9696 2.00000
49 -15.9692 2.00000
50 -15.9692 2.00000
51 -15.9691 2.00000
52 -15.9691 2.00000
53 -15.9691 2.00000
54 -15.9690 2.00000
55 -15.9637 2.00000
56 -15.9636 2.00000
57 -15.9635 2.00000
58 -14.1263 2.00000
59 -14.0855 2.00000
60 -13.9289 2.00000
61 -13.9174 2.00000
62 -13.8964 2.00000
63 -13.8192 2.00000
64 -13.7918 2.00000
65 -13.7918 2.00000
66 -13.7887 2.00000
67 -13.7887 2.00000
68 -13.7881 2.00000
69 -13.7880 2.00000
70 -13.7231 2.00000
71 -13.7102 2.00000
72 -13.6766 2.00000
73 -13.6766 2.00000
74 -13.5758 2.00000
75 -13.5561 2.00000
76 -13.5445 2.00000
77 -13.5339 2.00000
78 -13.5303 2.00000
79 -13.4843 2.00000
80 -13.4473 2.00000
81 -13.4295 2.00000
82 -10.9046 2.00000
83 -10.9041 2.00000
84 -10.8203 2.00000
85 -10.8202 2.00000
86 -10.8202 2.00000
87 -8.1506 2.00000
88 -7.9990 2.00000
89 -7.5333 2.00000
90 -7.5138 2.00000
91 -7.5125 2.00000
92 -7.5093 2.00000
93 -7.5087 2.00000
94 -7.5014 2.00000
95 -7.0668 2.00000
96 -6.8077 2.00000
97 -3.9765 2.00000
98 -3.7257 2.00000
99 -3.7256 2.00000
100 -3.6698 2.00000
101 -3.6693 2.00000
102 -3.5879 2.00000
103 -3.5866 2.00000
104 -3.2330 2.00000
105 -3.2314 2.00000
106 -2.7956 2.00000
107 -2.7750 2.00000
108 -2.7453 2.00000
109 -2.7384 2.00000
110 -2.6463 2.00000
111 -2.6245 2.00000
112 -2.4366 2.00000
113 -2.3957 2.00000
114 -2.3757 2.00000
115 -2.3417 2.00000
116 -2.3363 2.00000
117 -2.3342 2.00000
118 -2.3113 2.00000
119 -2.2187 2.00000
120 -2.2183 2.00000
121 -2.1895 2.00000
122 -2.1793 2.00000
123 -2.1772 2.00000
124 -1.8806 2.00000
125 -1.8678 2.00000
126 -1.8292 2.00000
127 -1.8003 2.00000
128 -1.6966 2.00000
129 -1.6964 2.00000
130 -1.6508 2.00000
131 -1.6213 2.00000
132 -1.6084 2.00000
133 -1.5854 2.00000
134 -1.5761 2.00000
135 -1.5759 2.00000
136 -1.5750 2.00000
137 -1.5620 2.00000
138 -1.5418 2.00000
139 -1.5368 2.00000
140 -1.5266 2.00000
141 -1.5195 2.00000
142 -1.5156 2.00000
143 -1.5128 2.00000
144 -1.5085 2.00000
145 -1.5053 2.00000
146 -1.4883 2.00000
147 -1.4591 2.00000
148 -1.4568 2.00000
149 -1.4314 2.00000
150 -1.3818 2.00000
151 -1.3818 2.00000
152 -1.3203 2.00000
153 -1.2845 2.00000
154 -1.2421 2.00000
155 -1.2421 2.00000
156 -1.2416 2.00000
157 -1.2404 2.00000
158 -1.1799 2.00000
159 -1.1771 2.00000
160 -1.1540 2.00000
161 -1.1537 2.00000
162 -0.9872 2.00000
163 -0.9300 2.00000
164 -0.5636 2.00000
165 -0.5246 2.00000
166 -0.5134 2.00000
167 -0.1827 2.00000
168 0.1955 2.00000
169 1.6412 0.00000
170 2.4408 0.00000
171 2.4408 0.00000
172 2.6260 0.00000
173 2.6261 0.00000
174 2.7370 0.00000
175 2.8335 0.00000
176 2.9592 0.00000
177 2.9604 0.00000
178 3.3644 0.00000
179 3.4502 0.00000
180 3.6105 0.00000
181 3.6110 0.00000
182 3.6471 0.00000
183 3.6563 0.00000
184 3.6581 0.00000
185 4.0906 0.00000
186 4.1209 0.00000
187 4.3575 0.00000
188 4.3955 0.00000
189 4.5068 0.00000
190 4.6635 0.00000
191 4.9912 0.00000
192 5.0108 0.00000
193 5.0318 0.00000
194 5.0442 0.00000
195 5.1732 0.00000
196 5.1789 0.00000
197 5.4851 0.00000
198 5.5258 0.00000
199 5.7220 0.00000
200 5.7325 0.00000
201 5.7481 0.00000
202 5.8129 0.00000
203 5.8198 0.00000
204 5.9050 0.00000
205 5.9150 0.00000
206 5.9381 0.00000
207 5.9399 0.00000
208 6.0111 0.00000
209 6.0119 0.00000
210 6.0311 0.00000
211 6.0497 0.00000
212 6.0655 0.00000
213 6.0860 0.00000
214 6.1084 0.00000
215 6.1219 0.00000
216 6.1742 0.00000
217 6.2685 0.00000
218 6.3003 0.00000
219 6.3139 0.00000
220 6.4219 0.00000
221 6.4821 0.00000
222 6.4973 0.00000
223 6.6192 0.00000
224 6.6940 0.00000
225 6.7396 0.00000
226 6.9009 0.00000
227 6.9259 0.00000
228 6.9407 0.00000
229 6.9864 0.00000
230 7.0541 0.00000
231 7.1732 0.00000
232 7.3497 0.00000
233 7.3727 0.00000
234 7.4146 0.00000
235 7.7087 0.00000
236 7.7338 0.00000
237 7.7484 0.00000
238 7.7520 0.00000
239 7.7837 0.00000
240 7.7913 0.00000
241 7.8075 0.00000
242 7.9640 0.00000
243 8.0954 0.00000
244 8.2970 0.00000
245 8.3097 0.00000
246 8.3292 0.00000
247 8.3520 0.00000
248 8.3522 0.00000
249 8.3887 0.00000
250 8.3938 0.00000
251 8.4284 0.00000
252 8.5241 0.00000
253 8.5696 0.00000
254 8.5878 0.00000
255 8.5891 0.00000
256 8.6669 0.00000
k-point 3 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.7265 2.00000
2 -24.7265 2.00000
3 -24.7265 2.00000
4 -24.7263 2.00000
5 -24.7263 2.00000
6 -24.7263 2.00000
7 -24.7248 2.00000
8 -24.7248 2.00000
9 -24.7248 2.00000
10 -24.7221 2.00000
11 -24.7221 2.00000
12 -24.7205 2.00000
13 -24.7190 2.00000
14 -24.7190 2.00000
15 -24.7190 2.00000
16 -24.7189 2.00000
17 -24.7189 2.00000
18 -24.7189 2.00000
19 -24.7174 2.00000
20 -24.7174 2.00000
21 -24.7174 2.00000
22 -20.7251 2.00000
23 -16.1725 2.00000
24 -16.1725 2.00000
25 -16.1602 2.00000
26 -16.1569 2.00000
27 -16.1569 2.00000
28 -16.1507 2.00000
29 -16.1323 2.00000
30 -16.0973 2.00000
31 -16.0968 2.00000
32 -16.0968 2.00000
33 -16.0917 2.00000
34 -16.0772 2.00000
35 -16.0772 2.00000
36 -16.0546 2.00000
37 -16.0318 2.00000
38 -16.0318 2.00000
39 -16.0318 2.00000
40 -16.0317 2.00000
41 -16.0317 2.00000
42 -16.0317 2.00000
43 -16.0256 2.00000
44 -16.0256 2.00000
45 -16.0256 2.00000
46 -15.9696 2.00000
47 -15.9696 2.00000
48 -15.9696 2.00000
49 -15.9692 2.00000
50 -15.9691 2.00000
51 -15.9691 2.00000
52 -15.9691 2.00000
53 -15.9690 2.00000
54 -15.9690 2.00000
55 -15.9637 2.00000
56 -15.9636 2.00000
57 -15.9636 2.00000
58 -14.0664 2.00000
59 -14.0543 2.00000
60 -14.0533 2.00000
61 -13.9933 2.00000
62 -13.8831 2.00000
63 -13.8615 2.00000
64 -13.8611 2.00000
65 -13.7912 2.00000
66 -13.7889 2.00000
67 -13.7885 2.00000
68 -13.7590 2.00000
69 -13.6766 2.00000
70 -13.6512 2.00000
71 -13.6108 2.00000
72 -13.6103 2.00000
73 -13.6093 2.00000
74 -13.6090 2.00000
75 -13.6075 2.00000
76 -13.5572 2.00000
77 -13.5570 2.00000
78 -13.5297 2.00000
79 -13.5063 2.00000
80 -13.4832 2.00000
81 -13.4832 2.00000
82 -10.9044 2.00000
83 -10.9038 2.00000
84 -10.8203 2.00000
85 -10.8202 2.00000
86 -10.8202 2.00000
87 -7.8735 2.00000
88 -7.8735 2.00000
89 -7.8678 2.00000
90 -7.5961 2.00000
91 -7.5097 2.00000
92 -7.5097 2.00000
93 -7.5014 2.00000
94 -7.2187 2.00000
95 -7.2186 2.00000
96 -7.2151 2.00000
97 -4.1920 2.00000
98 -3.6626 2.00000
99 -3.6606 2.00000
100 -3.6572 2.00000
101 -3.2494 2.00000
102 -3.0000 2.00000
103 -2.9731 2.00000
104 -2.9494 2.00000
105 -2.9427 2.00000
106 -2.8183 2.00000
107 -2.7742 2.00000
108 -2.7376 2.00000
109 -2.7375 2.00000
110 -2.5977 2.00000
111 -2.5874 2.00000
112 -2.5836 2.00000
113 -2.5694 2.00000
114 -2.5509 2.00000
115 -2.3670 2.00000
116 -2.3363 2.00000
117 -2.3338 2.00000
118 -2.3027 2.00000
119 -2.2576 2.00000
120 -2.2489 2.00000
121 -2.2373 2.00000
122 -2.1844 2.00000
123 -2.1414 2.00000
124 -2.1377 2.00000
125 -2.1072 2.00000
126 -1.8787 2.00000
127 -1.8774 2.00000
128 -1.8741 2.00000
129 -1.8594 2.00000
130 -1.7849 2.00000
131 -1.7768 2.00000
132 -1.7740 2.00000
133 -1.7738 2.00000
134 -1.5951 2.00000
135 -1.5799 2.00000
136 -1.5787 2.00000
137 -1.5603 2.00000
138 -1.5370 2.00000
139 -1.5277 2.00000
140 -1.5157 2.00000
141 -1.5095 2.00000
142 -1.5056 2.00000
143 -1.4839 2.00000
144 -1.4716 2.00000
145 -1.4707 2.00000
146 -1.3404 2.00000
147 -1.3130 2.00000
148 -1.3029 2.00000
149 -1.2784 2.00000
150 -1.2763 2.00000
151 -1.2688 2.00000
152 -1.2647 2.00000
153 -1.2639 2.00000
154 -1.2616 2.00000
155 -1.2510 2.00000
156 -1.2064 2.00000
157 -1.2060 2.00000
158 -1.1735 2.00000
159 -1.1593 2.00000
160 -1.1518 2.00000
161 -1.1489 2.00000
162 -1.1174 2.00000
163 -1.1130 2.00000
164 -1.1109 2.00000
165 -1.0276 2.00000
166 -0.4373 2.00000
167 -0.3862 2.00000
168 -0.3852 2.00000
169 1.1653 0.00000
170 2.6978 0.00000
171 2.7001 0.00000
172 2.7058 0.00000
173 3.0771 0.00000
174 3.1033 0.00000
175 3.1190 0.00000
176 3.2452 0.00000
177 3.5056 0.00000
178 3.5143 0.00000
179 3.5217 0.00000
180 3.5377 0.00000
181 4.1512 0.00000
182 4.1721 0.00000
183 4.1840 0.00000
184 4.1884 0.00000
185 4.1982 0.00000
186 4.3618 0.00000
187 4.3645 0.00000
188 4.3742 0.00000
189 4.6012 0.00000
190 4.6285 0.00000
191 4.6366 0.00000
192 4.6829 0.00000
193 4.6983 0.00000
194 4.8816 0.00000
195 5.0501 0.00000
196 5.3456 0.00000
197 5.4448 0.00000
198 5.4494 0.00000
199 5.5198 0.00000
200 5.5569 0.00000
201 5.6343 0.00000
202 5.6362 0.00000
203 5.6537 0.00000
204 5.6844 0.00000
205 5.7157 0.00000
206 5.7397 0.00000
207 5.7457 0.00000
208 5.7785 0.00000
209 5.7900 0.00000
210 5.8036 0.00000
211 5.8748 0.00000
212 5.9713 0.00000
213 6.0908 0.00000
214 6.1278 0.00000
215 6.1391 0.00000
216 6.2004 0.00000
217 6.2417 0.00000
218 6.2539 0.00000
219 6.3315 0.00000
220 6.3525 0.00000
221 6.4392 0.00000
222 6.5283 0.00000
223 6.5695 0.00000
224 6.6127 0.00000
225 6.6612 0.00000
226 6.7907 0.00000
227 6.9818 0.00000
228 6.9948 0.00000
229 7.0344 0.00000
230 7.2330 0.00000
231 7.2400 0.00000
232 7.2876 0.00000
233 7.3630 0.00000
234 7.3792 0.00000
235 7.3825 0.00000
236 7.5583 0.00000
237 7.6026 0.00000
238 8.0005 0.00000
239 8.0662 0.00000
240 8.0792 0.00000
241 8.0856 0.00000
242 8.1356 0.00000
243 8.1362 0.00000
244 8.1715 0.00000
245 8.2121 0.00000
246 8.3141 0.00000
247 8.3403 0.00000
248 8.3417 0.00000
249 8.3555 0.00000
250 8.3871 0.00000
251 8.3888 0.00000
252 8.4056 0.00000
253 8.4126 0.00000
254 8.4157 0.00000
255 8.4959 0.00000
256 8.5000 0.00000
k-point 4 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.7265 2.00000
2 -24.7265 2.00000
3 -24.7265 2.00000
4 -24.7263 2.00000
5 -24.7263 2.00000
6 -24.7263 2.00000
7 -24.7248 2.00000
8 -24.7248 2.00000
9 -24.7248 2.00000
10 -24.7221 2.00000
11 -24.7221 2.00000
12 -24.7205 2.00000
13 -24.7190 2.00000
14 -24.7190 2.00000
15 -24.7190 2.00000
16 -24.7189 2.00000
17 -24.7189 2.00000
18 -24.7189 2.00000
19 -24.7174 2.00000
20 -24.7174 2.00000
21 -24.7174 2.00000
22 -20.7251 2.00000
23 -16.1601 2.00000
24 -16.1601 2.00000
25 -16.1601 2.00000
26 -16.1507 2.00000
27 -16.1507 2.00000
28 -16.1507 2.00000
29 -16.0973 2.00000
30 -16.0973 2.00000
31 -16.0973 2.00000
32 -16.0967 2.00000
33 -16.0967 2.00000
34 -16.0967 2.00000
35 -16.0917 2.00000
36 -16.0917 2.00000
37 -16.0318 2.00000
38 -16.0318 2.00000
39 -16.0318 2.00000
40 -16.0317 2.00000
41 -16.0317 2.00000
42 -16.0317 2.00000
43 -16.0256 2.00000
44 -16.0256 2.00000
45 -16.0256 2.00000
46 -15.9696 2.00000
47 -15.9696 2.00000
48 -15.9696 2.00000
49 -15.9691 2.00000
50 -15.9691 2.00000
51 -15.9691 2.00000
52 -15.9690 2.00000
53 -15.9690 2.00000
54 -15.9690 2.00000
55 -15.9638 2.00000
56 -15.9636 2.00000
57 -15.9636 2.00000
58 -14.0132 2.00000
59 -14.0119 2.00000
60 -14.0119 2.00000
61 -14.0111 2.00000
62 -13.9849 2.00000
63 -13.9849 2.00000
64 -13.9841 2.00000
65 -13.7954 2.00000
66 -13.6511 2.00000
67 -13.6511 2.00000
68 -13.6103 2.00000
69 -13.6103 2.00000
70 -13.6103 2.00000
71 -13.6103 2.00000
72 -13.6102 2.00000
73 -13.6098 2.00000
74 -13.6094 2.00000
75 -13.6094 2.00000
76 -13.6081 2.00000
77 -13.6081 2.00000
78 -13.6078 2.00000
79 -13.5274 2.00000
80 -13.5272 2.00000
81 -13.5272 2.00000
82 -10.9038 2.00000
83 -10.9038 2.00000
84 -10.8203 2.00000
85 -10.8202 2.00000
86 -10.8202 2.00000
87 -7.5942 2.00000
88 -7.5942 2.00000
89 -7.5941 2.00000
90 -7.5874 2.00000
91 -7.5874 2.00000
92 -7.5874 2.00000
93 -7.5843 2.00000
94 -7.5096 2.00000
95 -7.5096 2.00000
96 -7.5014 2.00000
97 -4.3537 2.00000
98 -2.9251 2.00000
99 -2.9247 2.00000
100 -2.9247 2.00000
101 -2.9237 2.00000
102 -2.9237 2.00000
103 -2.9231 2.00000
104 -2.9209 2.00000
105 -2.9209 2.00000
106 -2.9143 2.00000
107 -2.9130 2.00000
108 -2.9130 2.00000
109 -2.8536 2.00000
110 -2.8536 2.00000
111 -2.6773 2.00000
112 -2.6773 2.00000
113 -2.6685 2.00000
114 -2.4927 2.00000
115 -2.4739 2.00000
116 -2.4739 2.00000
117 -2.4605 2.00000
118 -2.2905 2.00000
119 -2.2905 2.00000
120 -2.2767 2.00000
121 -2.2360 2.00000
122 -1.9653 2.00000
123 -1.9653 2.00000
124 -1.9651 2.00000
125 -1.9632 2.00000
126 -1.9632 2.00000
127 -1.9421 2.00000
128 -1.9421 2.00000
129 -1.9347 2.00000
130 -1.9347 2.00000
131 -1.9268 2.00000
132 -1.9124 2.00000
133 -1.8907 2.00000
134 -1.8907 2.00000
135 -1.8773 2.00000
136 -1.8773 2.00000
137 -1.8506 2.00000
138 -1.3049 2.00000
139 -1.2955 2.00000
140 -1.2955 2.00000
141 -1.2883 2.00000
142 -1.2764 2.00000
143 -1.2764 2.00000
144 -1.2740 2.00000
145 -1.2724 2.00000
146 -1.2724 2.00000
147 -1.2687 2.00000
148 -1.2687 2.00000
149 -1.2669 2.00000
150 -1.2589 2.00000
151 -1.2577 2.00000
152 -1.2577 2.00000
153 -1.2528 2.00000
154 -1.2528 2.00000
155 -1.2479 2.00000
156 -1.2435 2.00000
157 -1.2263 2.00000
158 -1.2263 2.00000
159 -1.2239 2.00000
160 -1.1885 2.00000
161 -1.1885 2.00000
162 -1.1847 2.00000
163 -1.1706 2.00000
164 -1.1706 2.00000
165 -1.1697 2.00000
166 -1.0743 2.00000
167 -1.0743 2.00000
168 -1.0697 2.00000
169 0.6378 0.08043
170 3.2771 0.00000
171 3.2771 0.00000
172 3.2785 0.00000
173 3.2945 0.00000
174 3.2999 0.00000
175 3.2999 0.00000
176 3.3297 0.00000
177 4.2191 0.00000
178 4.3477 0.00000
179 4.3477 0.00000
180 4.3634 0.00000
181 4.3658 0.00000
182 4.3689 0.00000
183 4.3689 0.00000
184 4.3733 0.00000
185 4.3733 0.00000
186 4.3765 0.00000
187 4.3771 0.00000
188 4.3771 0.00000
189 4.3817 0.00000
190 4.3817 0.00000
191 4.4201 0.00000
192 4.4201 0.00000
193 4.4210 0.00000
194 4.4506 0.00000
195 4.4719 0.00000
196 4.4719 0.00000
197 4.8250 0.00000
198 5.0926 0.00000
199 5.3112 0.00000
200 5.3112 0.00000
201 5.4450 0.00000
202 5.5659 0.00000
203 5.6024 0.00000
204 5.6024 0.00000
205 5.6701 0.00000
206 5.6701 0.00000
207 5.7372 0.00000
208 5.8387 0.00000
209 5.9612 0.00000
210 6.0152 0.00000
211 6.0152 0.00000
212 6.1135 0.00000
213 6.1135 0.00000
214 6.1473 0.00000
215 6.1714 0.00000
216 6.1714 0.00000
217 6.1762 0.00000
218 6.1847 0.00000
219 6.1847 0.00000
220 6.2944 0.00000
221 6.3555 0.00000
222 6.3555 0.00000
223 6.4546 0.00000
224 6.4546 0.00000
225 6.5166 0.00000
226 6.9001 0.00000
227 6.9001 0.00000
228 6.9912 0.00000
229 6.9912 0.00000
230 7.0703 0.00000
231 7.4372 0.00000
232 7.4600 0.00000
233 7.4600 0.00000
234 7.4935 0.00000
235 7.4935 0.00000
236 7.5022 0.00000
237 7.5293 0.00000
238 7.5293 0.00000
239 7.7878 0.00000
240 7.7878 0.00000
241 7.8340 0.00000
242 7.9489 0.00000
243 7.9489 0.00000
244 7.9691 0.00000
245 8.1283 0.00000
246 8.1283 0.00000
247 8.6267 0.00000
248 8.7100 0.00000
249 8.7321 0.00000
250 8.7384 0.00000
251 8.7385 0.00000
252 8.7666 0.00000
253 8.7667 0.00000
254 8.7935 0.00000
255 8.8823 0.00000
256 8.8926 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
-28.006 0.000 0.000 3.784 -0.000 -0.000 -0.000 -0.001
0.000 -28.006 0.000 -0.000 3.784 -0.000 -0.000 -0.001
0.000 0.000 -28.006 -0.000 -0.000 3.784 -0.000 -0.001
3.784 -0.000 -0.000 6.072 0.000 0.000 0.000 -0.000
-0.000 3.784 -0.000 0.000 6.072 0.000 0.000 -0.000
-0.000 -0.000 3.784 0.000 0.000 6.072 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 1.419 7.042
-0.001 -0.001 -0.001 -0.000 -0.000 -0.000 7.042 34.529
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.001 -0.000
-0.000 2.002 -0.000 -0.000 -0.002 -0.000 0.001 -0.000
-0.000 -0.000 2.002 -0.000 -0.000 -0.002 0.001 -0.000
-0.002 -0.000 -0.000 0.002 0.000 0.000 0.000 0.000
-0.000 -0.002 -0.000 0.000 0.002 0.000 0.000 0.000
-0.000 -0.000 -0.002 0.000 0.000 0.002 0.000 0.000
0.001 0.001 0.001 0.000 0.000 0.000 0.063 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 636.26140 636.26140 636.26140
Ewald -5480.10254 -5480.10254 -5480.10254 -2.30529 -2.30529 -2.30529
Hartree 3116.51162 3116.51162 3116.51162 -1.29305 -1.29305 -1.29305
E(xc) -1438.95063 -1438.95063 -1438.95063 -0.00077 -0.00077 -0.00077
Local -3241.22873 -3241.22873 -3241.22873 3.57644 3.57644 3.57644
n-local 1474.02692 1471.91594 1469.49924 -0.00106 -0.00290 -0.00229
augment 1016.75150 1016.75150 1016.75150 -0.00475 -0.00475 -0.00475
Kinetic 3905.84942 3912.86301 3918.00321 0.02785 0.02912 0.02834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7048068 -6.7048068 -6.7048068 -0.0010723 -0.0010723 -0.0010723
in kB -6.7323040 -6.7323040 -6.7323040 -0.0010767 -0.0010767 -0.0010767
external PRESSURE = -6.7323040 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 1595.63
direct lattice vectors reciprocal lattice vectors
11.685421350 0.000000000 0.000000000 0.085576717 0.000000000 0.000000000
0.000000000 11.685421350 0.000000000 0.000000000 0.085576717 0.000000000
0.000000000 0.000000000 11.685421350 0.000000000 0.000000000 0.085576717
length of vectors
11.685421350 11.685421350 11.685421350 0.085576717 0.085576717 0.085576717
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.339E+01 -.339E+01 -.339E+01 0.348E+01 0.348E+01 0.348E+01 -.744E-01 -.744E-01 -.744E-01 -.583E-03 -.583E-03 -.583E-03
-.339E+01 -.339E+01 0.339E+01 0.348E+01 0.348E+01 -.348E+01 -.738E-01 -.738E-01 0.743E-01 -.618E-03 -.618E-03 0.585E-03
-.339E+01 0.339E+01 -.339E+01 0.348E+01 -.348E+01 0.348E+01 -.738E-01 0.743E-01 -.738E-01 -.618E-03 0.585E-03 -.618E-03
-.339E+01 0.339E+01 0.339E+01 0.348E+01 -.348E+01 -.348E+01 -.732E-01 0.739E-01 0.739E-01 -.630E-03 0.617E-03 0.617E-03
0.339E+01 -.339E+01 -.339E+01 -.348E+01 0.348E+01 0.348E+01 0.743E-01 -.738E-01 -.738E-01 0.585E-03 -.618E-03 -.618E-03
0.339E+01 -.339E+01 0.339E+01 -.348E+01 0.348E+01 -.348E+01 0.739E-01 -.732E-01 0.739E-01 0.617E-03 -.630E-03 0.617E-03
0.339E+01 0.339E+01 -.339E+01 -.348E+01 -.348E+01 0.348E+01 0.739E-01 0.739E-01 -.732E-01 0.617E-03 0.617E-03 -.630E-03
0.443E+01 0.443E+01 0.443E+01 -.448E+01 -.448E+01 -.448E+01 0.287E-01 0.287E-01 0.287E-01 0.683E-03 0.683E-03 0.683E-03
0.578E+01 0.578E+01 0.578E+01 -.579E+01 -.579E+01 -.579E+01 0.597E-02 0.597E-02 0.597E-02 -.543E-02 -.543E-02 -.543E-02
0.676E+01 0.676E+01 -.676E+01 -.675E+01 -.675E+01 0.675E+01 -.421E-02 -.421E-02 0.424E-02 -.600E-02 -.600E-02 0.631E-02
0.676E+01 -.676E+01 0.676E+01 -.675E+01 0.675E+01 -.675E+01 -.421E-02 0.424E-02 -.421E-02 -.600E-02 0.631E-02 -.600E-02
0.676E+01 -.676E+01 -.676E+01 -.675E+01 0.675E+01 0.675E+01 -.352E-02 0.410E-02 0.410E-02 -.601E-02 0.599E-02 0.599E-02
-.676E+01 0.676E+01 0.676E+01 0.675E+01 -.675E+01 -.675E+01 0.424E-02 -.421E-02 -.421E-02 0.631E-02 -.600E-02 -.600E-02
-.676E+01 0.676E+01 -.676E+01 0.675E+01 -.675E+01 0.675E+01 0.410E-02 -.352E-02 0.410E-02 0.599E-02 -.601E-02 0.599E-02
-.676E+01 -.676E+01 0.676E+01 0.675E+01 0.675E+01 -.675E+01 0.410E-02 0.410E-02 -.352E-02 0.599E-02 0.599E-02 -.601E-02
-.676E+01 -.676E+01 -.676E+01 0.675E+01 0.675E+01 0.675E+01 0.359E-02 0.359E-02 0.359E-02 0.598E-02 0.598E-02 0.598E-02
0.155E+01 0.155E+01 -.215E+02 -.155E+01 -.155E+01 0.218E+02 -.468E-03 -.468E-03 0.714E+00 -.204E-02 -.204E-02 -.256E-02
0.686E+01 0.686E+01 0.215E+02 -.687E+01 -.687E+01 -.218E+02 -.745E-02 -.745E-02 -.714E+00 -.509E-02 -.509E-02 0.237E-02
0.155E+01 -.155E+01 -.224E+01 -.154E+01 0.155E+01 0.225E+01 -.820E-03 0.659E-03 -.577E-03 -.204E-02 0.206E-02 -.843E-03
0.687E+01 -.687E+01 0.224E+01 -.687E+01 0.688E+01 -.225E+01 -.981E-02 0.918E-02 0.436E-03 -.511E-02 0.511E-02 0.856E-03
-.155E+01 0.155E+01 -.224E+01 0.155E+01 -.154E+01 0.225E+01 0.659E-03 -.820E-03 -.577E-03 0.206E-02 -.204E-02 -.843E-03
-.687E+01 0.687E+01 0.224E+01 0.688E+01 -.687E+01 -.225E+01 0.918E-02 -.981E-02 0.436E-03 0.511E-02 -.511E-02 0.856E-03
-.155E+01 -.155E+01 -.102E+01 0.154E+01 0.154E+01 0.102E+01 0.783E-03 0.783E-03 0.278E-03 0.203E-02 0.203E-02 -.225E-03
-.687E+01 -.687E+01 0.102E+01 0.688E+01 0.688E+01 -.102E+01 0.110E-01 0.110E-01 -.251E-03 0.512E-02 0.512E-02 0.233E-03
-.215E+02 0.155E+01 0.155E+01 0.218E+02 -.155E+01 -.155E+01 0.714E+00 -.468E-03 -.468E-03 -.256E-02 -.204E-02 -.204E-02
-.224E+01 0.155E+01 -.155E+01 0.225E+01 -.154E+01 0.155E+01 -.577E-03 -.820E-03 0.659E-03 -.843E-03 -.204E-02 0.206E-02
-.224E+01 -.155E+01 0.155E+01 0.225E+01 0.155E+01 -.154E+01 -.577E-03 0.659E-03 -.820E-03 -.843E-03 0.206E-02 -.204E-02
-.102E+01 -.155E+01 -.155E+01 0.102E+01 0.154E+01 0.154E+01 0.278E-03 0.783E-03 0.783E-03 -.225E-03 0.203E-02 0.203E-02
0.215E+02 0.686E+01 0.686E+01 -.218E+02 -.687E+01 -.687E+01 -.714E+00 -.745E-02 -.745E-02 0.237E-02 -.509E-02 -.509E-02
0.224E+01 0.687E+01 -.687E+01 -.225E+01 -.687E+01 0.688E+01 0.436E-03 -.981E-02 0.918E-02 0.856E-03 -.511E-02 0.511E-02
0.224E+01 -.687E+01 0.687E+01 -.225E+01 0.688E+01 -.687E+01 0.436E-03 0.918E-02 -.981E-02 0.856E-03 0.511E-02 -.511E-02
0.102E+01 -.687E+01 -.687E+01 -.102E+01 0.688E+01 0.688E+01 -.251E-03 0.110E-01 0.110E-01 0.233E-03 0.512E-02 0.512E-02
0.155E+01 -.215E+02 0.155E+01 -.155E+01 0.218E+02 -.155E+01 -.468E-03 0.714E+00 -.468E-03 -.204E-02 -.256E-02 -.204E-02
0.155E+01 -.224E+01 -.155E+01 -.154E+01 0.225E+01 0.155E+01 -.820E-03 -.577E-03 0.659E-03 -.204E-02 -.843E-03 0.206E-02
0.686E+01 0.215E+02 0.686E+01 -.687E+01 -.218E+02 -.687E+01 -.745E-02 -.714E+00 -.745E-02 -.509E-02 0.237E-02 -.509E-02
0.687E+01 0.224E+01 -.687E+01 -.687E+01 -.225E+01 0.688E+01 -.981E-02 0.436E-03 0.918E-02 -.511E-02 0.856E-03 0.511E-02
-.155E+01 -.224E+01 0.155E+01 0.155E+01 0.225E+01 -.154E+01 0.659E-03 -.577E-03 -.820E-03 0.206E-02 -.843E-03 -.204E-02
-.155E+01 -.102E+01 -.155E+01 0.154E+01 0.102E+01 0.154E+01 0.783E-03 0.278E-03 0.783E-03 0.203E-02 -.225E-03 0.203E-02
-.687E+01 0.224E+01 0.687E+01 0.688E+01 -.225E+01 -.687E+01 0.918E-02 0.436E-03 -.981E-02 0.511E-02 0.856E-03 -.511E-02
-.687E+01 0.102E+01 -.687E+01 0.688E+01 -.102E+01 0.688E+01 0.110E-01 -.251E-03 0.110E-01 0.512E-02 0.233E-03 0.512E-02
-----------------------------------------------------------------------------------------------
0.273E-01 0.273E-01 0.273E-01 -.132E-12 -.124E-13 -.391E-13 -.280E-01 -.280E-01 -.280E-01 0.787E-03 0.787E-03 0.787E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.017842 0.017842 0.017842
0.00000 0.00000 5.84271 0.017709 0.017709 -0.017841
0.00000 5.84271 0.00000 0.017709 -0.017841 0.017709
0.00000 5.84271 5.84271 0.017544 -0.017739 -0.017739
5.84271 0.00000 0.00000 -0.017841 0.017709 0.017709
5.84271 0.00000 5.84271 -0.017739 0.017544 -0.017739
5.84271 5.84271 0.00000 -0.017739 -0.017739 0.017544
5.84271 5.84271 5.84271 -0.018839 -0.018839 -0.018839
2.92123 2.92123 2.92123 -0.002359 -0.002359 -0.002359
2.92123 2.92123 8.76419 -0.002387 -0.002387 0.002673
2.92123 8.76419 2.92123 -0.002387 0.002673 -0.002387
2.92123 8.76419 8.76419 -0.001773 0.002347 0.002347
8.76419 2.92123 2.92123 0.002673 -0.002387 -0.002387
8.76419 2.92123 8.76419 0.002347 -0.001773 0.002347
8.76419 8.76419 2.92123 0.002347 0.002347 -0.001773
8.76419 8.76419 8.76419 0.001765 0.001765 0.001765
2.92138 2.92138 0.00000 0.000416 0.000416 0.974692
2.92026 2.92026 5.84271 -0.019078 -0.019078 -0.973241
2.92138 8.76404 0.00000 0.000314 -0.000451 0.006251
2.92026 8.76516 5.84271 -0.018813 0.018519 -0.006383
8.76404 2.92138 0.00000 -0.000451 0.000314 0.006251
8.76516 2.92026 5.84271 0.018519 -0.018813 -0.006383
8.76404 8.76404 0.00000 -0.000332 -0.000332 0.000282
8.76516 8.76516 5.84271 0.019421 0.019421 -0.000333
0.00000 2.92138 2.92138 0.974692 0.000416 0.000416
0.00000 2.92138 8.76404 0.006251 0.000314 -0.000451
0.00000 8.76404 2.92138 0.006251 -0.000451 0.000314
0.00000 8.76404 8.76404 0.000282 -0.000332 -0.000332
5.84271 2.92026 2.92026 -0.973241 -0.019078 -0.019078
5.84271 2.92026 8.76516 -0.006383 -0.018813 0.018519
5.84271 8.76516 2.92026 -0.006383 0.018519 -0.018813
5.84271 8.76516 8.76516 -0.000333 0.019421 0.019421
2.92138 0.00000 2.92138 0.000416 0.974692 0.000416
2.92138 0.00000 8.76404 0.000314 0.006251 -0.000451
2.92026 5.84271 2.92026 -0.019078 -0.973241 -0.019078
2.92026 5.84271 8.76516 -0.018813 -0.006383 0.018519
8.76404 0.00000 2.92138 -0.000451 0.006251 0.000314
8.76404 0.00000 8.76404 -0.000332 0.000282 -0.000332
8.76516 5.84271 2.92026 0.018519 -0.006383 -0.018813
8.76516 5.84271 8.76516 0.019421 -0.000333 0.019421
-----------------------------------------------------------------------------------
total drift: 0.000116 0.000116 0.000116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.8643783001 eV
energy without entropy= -121.8628482661 energy(sigma->0) = -121.86361328
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1834479E+01 (-0.5505202E+01)
number of electron 336.0000134 magnetization
augmentation part 42.6839330 magnetization
free energy = -0.123698853084E+03 energy without entropy= -0.123692817521E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.1228581E+01 (-0.3231584E+00)
number of electron 336.0000135 magnetization
augmentation part 42.8353821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
1.3604
free energy = -0.122470272116E+03 energy without entropy= -0.122469927867E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.2236718E+00 (-0.7590366E-01)
number of electron 336.0000135 magnetization
augmentation part 42.8373897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
1.0656 1.4407
free energy = -0.122246600331E+03 energy without entropy= -0.122246584715E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.7183886E-02 (-0.2179254E-02)
number of electron 336.0000135 magnetization
augmentation part 42.8468837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6202
1.1882 1.4165 2.2558
free energy = -0.122239416445E+03 energy without entropy= -0.122239397931E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.2980030E-02 (-0.3645094E-03)
number of electron 336.0000135 magnetization
augmentation part 42.8493324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
2.4818 1.5426 1.0206 1.1900
free energy = -0.122236436415E+03 energy without entropy= -0.122236413885E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.5307908E-04 (-0.7078121E-04)
number of electron 336.0000135 magnetization
augmentation part 42.8466086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5621
2.4902 1.7281 1.5665 1.0128 1.0128
free energy = -0.122236489494E+03 energy without entropy= -0.122236467098E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------