Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:26:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 26 7 1939 1136 168 Max 38 27 9 1950 1165 176 Sum 2713 1915 535 140009 82775 12221 bravais-lattice index = 14 lattice parameter (alat) = 11.0163 a.u. unit-cell volume = 1423.2310 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.016347 celldm(2)= 1.000000 celldm(3)= 1.229227 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.229227 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.813520 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ir 17.00 192.21700 Ir( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2033799), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4067598), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.2033799), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.4067598), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.2033799), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.4067598), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.2033799), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.4067598), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.2033799), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.4067598), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.2033799), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.4067598), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.2033799), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.4067598), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.2033799), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.2033799), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.2033799), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 140009 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 82775 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 292, 154) NL pseudopotentials 0.74 Mb ( 146, 333) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1950) G-vector shells 0.01 Mb ( 994) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.74 Mb ( 292, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.57 Mb ( 333, 2, 154) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.94371, renormalised to 128.00000 Starting wfc are 158 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 79.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 total cpu time spent up to now is 31.5 secs total energy = -1002.26013352 Ry Harris-Foulkes estimate = -1007.50298121 Ry estimated scf accuracy < 6.49061572 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-03, avg # of iterations = 4.6 total cpu time spent up to now is 56.1 secs total energy = -1000.41951095 Ry Harris-Foulkes estimate = -1014.07416373 Ry estimated scf accuracy < 41.79992106 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-03, avg # of iterations = 4.8 total cpu time spent up to now is 77.6 secs total energy = -1005.83979336 Ry Harris-Foulkes estimate = -1007.45678801 Ry estimated scf accuracy < 6.44796132 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 1.1 total cpu time spent up to now is 88.9 secs total energy = -1006.22565786 Ry Harris-Foulkes estimate = -1006.35168045 Ry estimated scf accuracy < 0.89607966 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-04, avg # of iterations = 5.3 total cpu time spent up to now is 109.8 secs total energy = -1006.51609803 Ry Harris-Foulkes estimate = -1006.53363318 Ry estimated scf accuracy < 0.06392878 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-05, avg # of iterations = 6.3 total cpu time spent up to now is 127.0 secs total energy = -1006.51615256 Ry Harris-Foulkes estimate = -1006.52077836 Ry estimated scf accuracy < 0.01535249 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 7.4 total cpu time spent up to now is 153.3 secs total energy = -1006.52064227 Ry Harris-Foulkes estimate = -1006.52139476 Ry estimated scf accuracy < 0.00265434 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 4.8 total cpu time spent up to now is 168.7 secs total energy = -1006.52073295 Ry Harris-Foulkes estimate = -1006.52095639 Ry estimated scf accuracy < 0.00103107 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-07, avg # of iterations = 6.0 total cpu time spent up to now is 186.8 secs total energy = -1006.52083883 Ry Harris-Foulkes estimate = -1006.52088757 Ry estimated scf accuracy < 0.00022729 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 2.1 total cpu time spent up to now is 199.1 secs total energy = -1006.52083777 Ry Harris-Foulkes estimate = -1006.52085354 Ry estimated scf accuracy < 0.00006528 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 3.2 total cpu time spent up to now is 214.7 secs total energy = -1006.52085336 Ry Harris-Foulkes estimate = -1006.52085402 Ry estimated scf accuracy < 0.00000203 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 4.6 total cpu time spent up to now is 236.8 secs total energy = -1006.52085428 Ry Harris-Foulkes estimate = -1006.52085438 Ry estimated scf accuracy < 0.00000050 Ry iteration # 13 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 250.5 secs total energy = -1006.52085423 Ry Harris-Foulkes estimate = -1006.52085436 Ry estimated scf accuracy < 0.00000042 Ry iteration # 14 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-10, avg # of iterations = 1.6 total cpu time spent up to now is 262.8 secs total energy = -1006.52085426 Ry Harris-Foulkes estimate = -1006.52085427 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 4.0 total cpu time spent up to now is 282.7 secs total energy = -1006.52085428 Ry Harris-Foulkes estimate = -1006.52085429 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-12, avg # of iterations = 2.0 total cpu time spent up to now is 295.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10299 PWs) bands (ev): -82.1889 -82.1889 -82.1889 -82.1889 -48.9934 -48.9934 -48.9926 -48.9926 -35.4503 -35.4503 -35.4461 -35.4461 -35.4373 -35.4373 -35.4329 -35.4329 -26.5961 -26.5961 -14.8259 -14.8259 -14.6197 -14.6197 -14.5523 -14.5523 -8.4878 -8.4878 -8.2113 -8.2113 -8.1737 -8.1737 -7.2241 -7.2241 -6.6213 -6.6213 -6.5821 -6.5821 -6.1532 -6.1532 -5.9254 -5.9254 -5.8632 -5.8632 -5.8482 -5.8482 -5.4725 -5.4725 -5.3758 -5.3758 -1.5707 -1.5707 -1.3656 -1.3656 -1.2526 -1.2526 0.1692 0.1692 0.4105 0.4105 0.4163 0.4163 0.6163 0.6163 0.7045 0.7045 0.7180 0.7180 4.4310 4.4310 4.4850 4.4850 4.7057 4.7057 5.6625 5.6625 5.9614 5.9614 6.1227 6.1227 6.1318 6.1318 6.2123 6.2123 6.3255 6.3255 6.8037 6.8037 6.8899 6.8899 6.9978 6.9978 7.3725 7.3725 7.9301 7.9301 7.9690 7.9690 9.0196 9.0196 9.0385 9.0385 9.0534 9.0534 9.4207 9.4207 9.4878 9.4878 9.6141 9.6141 9.6269 9.6269 9.7175 9.7175 9.9243 9.9243 9.9925 9.9925 9.9981 9.9981 10.0414 10.0414 10.1382 10.1382 10.3676 10.3676 10.6307 10.6307 11.5877 11.5877 11.6839 11.6839 12.1628 12.1628 13.5066 13.5066 13.5793 13.5793 15.2304 15.2304 15.2312 15.2312 16.2630 16.2630 16.3299 16.3299 16.3614 16.3614 16.7574 16.7574 17.0198 17.0198 17.0799 17.0799 17.6576 17.6576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2034 ( 10347 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9934 -48.9934 -48.9927 -48.9927 -35.4503 -35.4503 -35.4461 -35.4461 -35.4373 -35.4373 -35.4329 -35.4329 -26.5961 -26.5961 -14.8224 -14.8224 -14.6271 -14.6271 -14.5483 -14.5483 -8.4858 -8.4858 -8.2127 -8.2127 -8.1743 -8.1743 -7.1878 -7.1878 -6.6135 -6.6135 -6.5660 -6.5660 -6.3431 -6.3431 -5.9737 -5.9737 -5.8960 -5.8960 -5.6914 -5.6914 -5.4286 -5.4286 -5.3408 -5.3408 -1.6673 -1.6673 -1.3198 -1.3198 -1.2124 -1.2124 0.0718 0.0718 0.1711 0.1711 0.5142 0.5142 0.7046 0.7046 0.7052 0.7052 0.8502 0.8502 4.3904 4.3904 4.4464 4.4464 4.5718 4.5718 5.8263 5.8263 6.1351 6.1351 6.1543 6.1543 6.1600 6.1600 6.3614 6.3614 6.5132 6.5132 6.8858 6.8858 6.9288 6.9288 7.0609 7.0609 7.3097 7.3097 7.7484 7.7484 7.8121 7.8121 8.8209 8.8209 8.8213 8.8213 9.0480 9.0480 9.2245 9.2245 9.3549 9.3549 9.4208 9.4208 9.5777 9.5777 9.6249 9.6249 9.7640 9.7640 10.0707 10.0707 10.0967 10.0967 10.1345 10.1345 10.2867 10.2867 10.5579 10.5579 10.8269 10.8269 11.5730 11.5730 11.6247 11.6247 12.0918 12.0918 13.7254 13.7254 13.7868 13.7868 15.5536 15.5536 15.5545 15.5545 16.1979 16.1979 16.2166 16.2166 16.5231 16.5231 16.8687 16.8687 16.8903 16.8903 16.9118 16.9118 17.1938 17.1942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0120 0.0120 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4068 ( 10352 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9934 -48.9934 -48.9927 -48.9927 -35.4503 -35.4503 -35.4462 -35.4462 -35.4373 -35.4373 -35.4329 -35.4329 -26.5961 -26.5961 -14.8188 -14.8188 -14.6341 -14.6341 -14.5449 -14.5449 -8.4838 -8.4838 -8.2141 -8.2141 -8.1749 -8.1749 -7.1422 -7.1422 -6.6031 -6.6031 -6.5484 -6.5484 -6.4846 -6.4846 -6.0035 -6.0035 -5.9407 -5.9407 -5.6024 -5.6024 -5.3797 -5.3797 -5.3103 -5.3103 -1.7402 -1.7402 -1.2932 -1.2932 -1.1774 -1.1774 0.0067 0.0067 0.0270 0.0270 0.5905 0.5905 0.6997 0.6997 0.7640 0.7640 0.9087 0.9087 4.3505 4.3505 4.4104 4.4104 4.4597 4.4597 6.1922 6.1922 6.1969 6.1969 6.2076 6.2076 6.2259 6.2259 6.4471 6.4471 6.7407 6.7407 6.8878 6.8878 6.9356 6.9356 7.0092 7.0092 7.4282 7.4282 7.5724 7.5724 7.6467 7.6467 8.6217 8.6217 8.6527 8.6527 8.7514 8.7514 9.0790 9.0790 9.3131 9.3131 9.4107 9.4107 9.4832 9.4832 9.5268 9.5268 9.6702 9.6702 10.1796 10.1796 10.1985 10.1985 10.2016 10.2016 10.3274 10.3274 10.7096 10.7096 10.9878 10.9878 11.5634 11.5634 11.5708 11.5708 12.0214 12.0214 13.9599 13.9599 14.0096 14.0096 16.0223 16.0223 16.0373 16.0373 16.2812 16.2812 16.2966 16.2966 16.4615 16.4615 16.4704 16.4704 16.5636 16.5636 16.6348 16.6348 16.6430 16.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0240 0.0240 0.0141 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 10327 PWs) bands (ev): -82.1890 -82.1890 -82.1889 -82.1889 -48.9933 -48.9933 -48.9928 -48.9928 -35.4501 -35.4501 -35.4465 -35.4465 -35.4369 -35.4369 -35.4331 -35.4331 -26.5960 -26.5960 -14.8189 -14.8189 -14.6184 -14.6184 -14.5558 -14.5558 -8.4882 -8.4882 -8.2138 -8.2138 -8.1850 -8.1850 -7.1915 -7.1915 -6.6421 -6.6421 -6.5892 -6.5892 -6.1835 -6.1835 -6.1327 -6.1327 -5.9056 -5.9056 -5.6390 -5.6390 -5.4657 -5.4657 -5.3931 -5.3931 -1.5211 -1.5211 -1.3227 -1.3227 -1.2292 -1.2292 0.2578 0.2578 0.4174 0.4174 0.5304 0.5304 0.6571 0.6571 0.7177 0.7177 0.7548 0.7548 4.3615 4.3615 4.4359 4.4359 4.6283 4.6283 5.6189 5.6189 5.8821 5.8821 6.0860 6.0860 6.1447 6.1447 6.3295 6.3295 6.5340 6.5340 6.8162 6.8162 6.9304 6.9304 7.0021 7.0021 7.2860 7.2860 7.7697 7.7697 7.8845 7.8845 8.8581 8.8581 8.8663 8.8663 9.0396 9.0396 9.2150 9.2150 9.3663 9.3663 9.4230 9.4230 9.4911 9.4911 9.6609 9.6609 9.8068 9.8068 9.8410 9.8410 9.8822 9.8822 10.0338 10.0338 10.3413 10.3413 10.5156 10.5156 10.8502 10.8502 11.5261 11.5261 11.6166 11.6166 12.1122 12.1122 13.6357 13.6357 13.8241 13.8241 15.5176 15.5176 15.5352 15.5352 15.8816 15.8816 16.2922 16.2922 16.7513 16.7513 16.9460 16.9460 17.1735 17.1735 17.3088 17.3088 17.6213 17.6215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2754 0.2754 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2034 ( 10340 PWs) bands (ev): -82.1890 -82.1890 -82.1889 -82.1889 -48.9933 -48.9933 -48.9928 -48.9928 -35.4501 -35.4501 -35.4465 -35.4465 -35.4369 -35.4369 -35.4331 -35.4331 -26.5960 -26.5960 -14.8165 -14.8165 -14.6233 -14.6233 -14.5532 -14.5532 -8.4840 -8.4840 -8.2092 -8.2092 -8.1832 -8.1832 -7.2054 -7.2054 -6.6893 -6.6893 -6.5960 -6.5960 -6.2505 -6.2505 -6.0065 -6.0065 -5.8979 -5.8979 -5.6514 -5.6514 -5.4549 -5.4549 -5.3821 -5.3821 -1.6032 -1.6032 -1.2932 -1.2932 -1.1892 -1.1892 0.1527 0.1527 0.2711 0.2711 0.5710 0.5710 0.7129 0.7129 0.7426 0.7426 0.8537 0.8537 4.3786 4.3786 4.4659 4.4659 4.6201 4.6201 5.7869 5.7869 5.9645 5.9645 6.0729 6.0729 6.1679 6.1679 6.2347 6.2347 6.5794 6.5794 6.7973 6.7973 6.9065 6.9065 7.0306 7.0306 7.3872 7.3872 7.7289 7.7289 7.8695 7.8695 8.7398 8.7398 8.7782 8.7782 8.9195 8.9195 9.0397 9.0397 9.2333 9.2333 9.3743 9.3743 9.5009 9.5009 9.5408 9.5408 9.7965 9.7965 9.9312 9.9312 9.9662 9.9662 10.0787 10.0787 10.2654 10.2654 10.7267 10.7267 11.0573 11.0573 11.5207 11.5207 11.5910 11.5910 12.0636 12.0636 13.5911 13.5911 13.9168 13.9168 15.7190 15.7190 15.7902 15.7902 15.8820 15.8820 16.3190 16.3190 16.8617 16.8617 16.9676 16.9676 17.2060 17.2060 17.2398 17.2398 17.2809 17.2809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3623 0.3623 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4068 ( 10360 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9934 -48.9934 -48.9928 -48.9928 -35.4501 -35.4501 -35.4465 -35.4465 -35.4369 -35.4369 -35.4331 -35.4331 -26.5960 -26.5960 -14.8138 -14.8138 -14.6285 -14.6285 -14.5504 -14.5504 -8.4814 -8.4814 -8.2085 -8.2085 -8.1817 -8.1817 -7.1840 -7.1840 -6.7483 -6.7483 -6.5840 -6.5840 -6.3007 -6.3007 -5.9765 -5.9765 -5.9304 -5.9304 -5.5903 -5.5903 -5.4430 -5.4430 -5.3596 -5.3596 -1.6644 -1.6644 -1.2746 -1.2746 -1.1593 -1.1593 0.0932 0.0932 0.1454 0.1454 0.6311 0.6311 0.7320 0.7320 0.7687 0.7687 0.8990 0.8990 4.3847 4.3847 4.4452 4.4452 4.5462 4.5462 6.0224 6.0224 6.0973 6.0973 6.1672 6.1672 6.2159 6.2159 6.3029 6.3029 6.6315 6.6315 6.7820 6.7820 6.9120 6.9120 7.0074 7.0074 7.3287 7.3287 7.5838 7.5838 7.8711 7.8711 8.6183 8.6183 8.6303 8.6303 8.7843 8.7843 8.9693 8.9693 9.1030 9.1030 9.3241 9.3241 9.4606 9.4606 9.4946 9.4946 9.6217 9.6217 10.0256 10.0256 10.0654 10.0654 10.1466 10.1466 10.4388 10.4388 10.7526 10.7526 11.0968 11.0968 11.5466 11.5466 11.5851 11.5851 12.0230 12.0230 13.8333 13.8333 13.8913 13.8913 15.7912 15.7912 16.1333 16.1333 16.4141 16.4141 16.4363 16.4363 16.6975 16.6975 16.7988 16.7988 16.8158 16.8158 16.8958 16.8958 16.9094 16.9094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0779 0.0779 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 10357 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9932 -48.9932 -48.9929 -48.9929 -35.4496 -35.4496 -35.4472 -35.4472 -35.4362 -35.4362 -35.4337 -35.4337 -26.5960 -26.5960 -14.8046 -14.8046 -14.6133 -14.6133 -14.5656 -14.5656 -8.4896 -8.4896 -8.2271 -8.2271 -8.1907 -8.1907 -7.1271 -7.1271 -6.7933 -6.7933 -6.5918 -6.5918 -6.2935 -6.2935 -6.0984 -6.0984 -5.9319 -5.9319 -5.5985 -5.5985 -5.4556 -5.4556 -5.4140 -5.4140 -1.4268 -1.4268 -1.2343 -1.2343 -1.1854 -1.1854 0.4149 0.4149 0.5143 0.5143 0.6800 0.6800 0.7204 0.7204 0.7895 0.7895 0.8524 0.8524 4.3427 4.3427 4.3806 4.3806 4.5335 4.5335 5.4631 5.4631 5.7193 5.7193 6.0739 6.0739 6.2056 6.2056 6.3183 6.3183 6.5678 6.5678 6.6995 6.6995 6.7659 6.7659 7.1224 7.1224 7.3643 7.3643 7.6611 7.6611 7.8611 7.8611 8.6026 8.6026 8.6627 8.6627 8.7708 8.7708 9.0204 9.0204 9.1857 9.1857 9.2061 9.2061 9.3498 9.3498 9.4025 9.4025 9.5603 9.5603 9.6662 9.6662 9.6993 9.6993 10.1038 10.1038 10.5209 10.5209 10.8891 10.8891 11.2454 11.2454 11.3209 11.3209 11.4724 11.4724 11.9681 11.9681 13.8525 13.8525 14.1201 14.1201 15.3342 15.3342 16.1103 16.1103 16.2363 16.2363 16.3351 16.3351 17.2099 17.2099 17.4621 17.4621 17.5206 17.5206 17.6042 17.6042 17.7025 17.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9518 0.9518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2034 ( 10338 PWs) bands (ev): -82.1890 -82.1890 -82.1889 -82.1889 -48.9932 -48.9932 -48.9929 -48.9929 -35.4495 -35.4495 -35.4472 -35.4472 -35.4362 -35.4362 -35.4337 -35.4337 -26.5960 -26.5960 -14.8044 -14.8044 -14.6123 -14.6123 -14.5664 -14.5664 -8.4832 -8.4832 -8.2155 -8.2155 -8.1847 -8.1847 -7.2391 -7.2391 -6.8136 -6.8136 -6.6047 -6.6047 -6.1592 -6.1592 -6.0134 -6.0134 -5.9023 -5.9023 -5.6744 -5.6744 -5.4796 -5.4796 -5.4293 -5.4293 -1.4725 -1.4725 -1.2425 -1.2425 -1.1500 -1.1500 0.3079 0.3079 0.5159 0.5159 0.6542 0.6542 0.7606 0.7606 0.7954 0.7954 0.8816 0.8816 4.4411 4.4411 4.4955 4.4955 4.6014 4.6014 5.5704 5.5704 5.8062 5.8062 6.0294 6.0294 6.1757 6.1757 6.1992 6.1992 6.4935 6.4935 6.6226 6.6226 6.6757 6.6757 6.8385 6.8385 7.4588 7.4588 7.7679 7.7679 8.0748 8.0748 8.5935 8.5935 8.6379 8.6379 8.7959 8.7959 8.9021 8.9021 9.0556 9.0556 9.1725 9.1725 9.3450 9.3450 9.4186 9.4186 9.6565 9.6565 9.7233 9.7233 9.9131 9.9131 9.9595 9.9595 10.2013 10.2013 11.0830 11.0830 11.3621 11.3621 11.4244 11.4244 11.5196 11.5196 11.9442 11.9442 13.6049 13.6049 13.8993 13.8993 15.3678 15.3678 16.3469 16.3469 16.3654 16.3654 16.5631 16.5631 17.2211 17.2211 17.2664 17.2664 17.3836 17.3836 17.4354 17.4354 17.9201 17.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.3807 0.3807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4068 ( 10352 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9932 -48.9932 -48.9929 -48.9929 -35.4496 -35.4496 -35.4472 -35.4472 -35.4362 -35.4362 -35.4337 -35.4337 -26.5959 -26.5959 -14.8037 -14.8037 -14.6144 -14.6144 -14.5647 -14.5647 -8.4813 -8.4813 -8.2154 -8.2154 -8.1797 -8.1797 -7.2499 -7.2499 -6.8368 -6.8368 -6.6007 -6.6007 -6.1811 -6.1811 -6.0074 -6.0074 -5.9207 -5.9207 -5.6469 -5.6469 -5.4536 -5.4536 -5.4058 -5.4058 -1.5006 -1.5006 -1.2471 -1.2471 -1.1347 -1.1347 0.2751 0.2751 0.4516 0.4516 0.6436 0.6436 0.7614 0.7614 0.8291 0.8291 0.8920 0.8920 4.4269 4.4269 4.4808 4.4808 4.5723 4.5723 5.7305 5.7305 5.9933 5.9933 6.1455 6.1455 6.2239 6.2239 6.2639 6.2639 6.5281 6.5281 6.6381 6.6381 6.7043 6.7043 6.8390 6.8390 7.3825 7.3825 7.6580 7.6580 7.8442 7.8442 8.4938 8.4938 8.5087 8.5087 8.6705 8.6705 8.9891 8.9891 9.0491 9.0491 9.1588 9.1588 9.3061 9.3061 9.4091 9.4091 9.6690 9.6690 9.6935 9.6935 9.8354 9.8354 10.0221 10.0221 10.2644 10.2644 11.0132 11.0132 11.2889 11.2889 11.5188 11.5188 11.6216 11.6216 11.9717 11.9717 13.6850 13.6850 13.9824 13.9824 15.3292 15.3292 16.3196 16.3196 16.7673 16.7673 16.8348 16.8348 17.1419 17.1419 17.1995 17.1995 17.2812 17.2812 17.3984 17.3984 17.5651 17.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3945 0.3945 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10360 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9932 -48.9932 -48.9929 -48.9929 -35.4491 -35.4491 -35.4477 -35.4477 -35.4357 -35.4357 -35.4342 -35.4342 -26.5959 -26.5959 -14.7974 -14.7974 -14.6081 -14.6081 -14.5732 -14.5732 -8.4910 -8.4910 -8.2365 -8.2365 -8.1858 -8.1858 -7.0713 -7.0713 -6.9248 -6.9248 -6.5896 -6.5896 -6.3353 -6.3353 -6.0063 -6.0063 -5.9219 -5.9219 -5.6702 -5.6702 -5.4664 -5.4664 -5.4039 -5.4039 -1.3825 -1.3825 -1.1836 -1.1836 -1.1701 -1.1701 0.4753 0.4753 0.5867 0.5867 0.6939 0.6939 0.7644 0.7644 0.8947 0.8947 0.8960 0.8960 4.3408 4.3408 4.3992 4.3992 4.5299 4.5299 5.3071 5.3071 5.8586 5.8586 5.9094 5.9094 6.1779 6.1779 6.2943 6.2943 6.3474 6.3474 6.5490 6.5490 6.7989 6.7989 7.2348 7.2348 7.3037 7.3037 7.5445 7.5445 8.2068 8.2068 8.3349 8.3349 8.5861 8.5861 8.7088 8.7088 9.0189 9.0189 9.0676 9.0676 9.1300 9.1300 9.2776 9.2776 9.3956 9.3956 9.4117 9.4117 9.5733 9.5733 9.6085 9.6085 10.1247 10.1247 10.6605 10.6605 11.1288 11.1288 11.1572 11.1572 11.2946 11.2946 11.5374 11.5374 11.8046 11.8046 13.9710 13.9710 14.0507 14.0507 15.2428 15.2428 16.0530 16.0530 16.8847 16.8847 17.0749 17.0749 17.0807 17.0807 17.3915 17.3915 17.5182 17.5182 17.5877 17.5877 17.7746 17.7746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1428 0.1428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2034 ( 10356 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9932 -48.9932 -48.9930 -48.9930 -35.4491 -35.4491 -35.4477 -35.4477 -35.4356 -35.4356 -35.4342 -35.4342 -26.5959 -26.5959 -14.7979 -14.7979 -14.6056 -14.6056 -14.5746 -14.5746 -8.4872 -8.4872 -8.2310 -8.2310 -8.1798 -8.1798 -7.2002 -7.2002 -6.8532 -6.8532 -6.5995 -6.5995 -6.2434 -6.2434 -6.0519 -6.0519 -5.9198 -5.9198 -5.6787 -5.6787 -5.4510 -5.4510 -5.3904 -5.3904 -1.3921 -1.3921 -1.2233 -1.2233 -1.1418 -1.1418 0.4493 0.4493 0.5608 0.5608 0.7026 0.7026 0.7823 0.7823 0.8589 0.8589 0.8831 0.8831 4.3940 4.3940 4.4413 4.4413 4.5084 4.5084 5.4426 5.4426 5.8930 5.8930 6.0499 6.0499 6.2139 6.2139 6.2674 6.2674 6.4945 6.4945 6.5791 6.5791 6.7081 6.7081 6.8825 6.8825 7.3945 7.3945 7.6375 7.6375 7.9638 7.9638 8.3479 8.3479 8.5343 8.5343 8.8375 8.8375 9.0067 9.0067 9.0392 9.0392 9.0710 9.0710 9.1752 9.1752 9.2415 9.2415 9.5575 9.5575 9.5974 9.5974 9.7262 9.7262 10.0581 10.0581 10.3835 10.3835 11.1409 11.1409 11.2820 11.2820 11.3666 11.3666 11.6582 11.6582 11.8330 11.8330 13.7762 13.7762 14.2124 14.2124 15.0768 15.0768 16.2317 16.2317 16.9168 16.9168 17.1221 17.1221 17.2158 17.2158 17.3696 17.3696 17.5874 17.5874 17.6159 17.6159 17.8090 17.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4068 ( 10348 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9932 -48.9932 -48.9929 -48.9929 -35.4491 -35.4491 -35.4477 -35.4477 -35.4356 -35.4356 -35.4342 -35.4342 -26.5959 -26.5959 -14.7985 -14.7985 -14.6029 -14.6029 -14.5764 -14.5764 -8.4836 -8.4836 -8.2261 -8.2261 -8.1721 -8.1721 -7.2848 -7.2848 -6.8197 -6.8197 -6.6083 -6.6083 -6.1809 -6.1809 -6.0660 -6.0660 -5.9041 -5.9041 -5.7098 -5.7098 -5.4516 -5.4516 -5.3623 -5.3623 -1.3993 -1.3993 -1.2491 -1.2491 -1.1305 -1.1305 0.4407 0.4407 0.5420 0.5420 0.6509 0.6509 0.8207 0.8207 0.8269 0.8269 0.8854 0.8854 4.4097 4.4097 4.4599 4.4599 4.5625 4.5625 5.5667 5.5667 5.9629 5.9629 6.1522 6.1522 6.1967 6.1967 6.3388 6.3388 6.4254 6.4254 6.5886 6.5886 6.7083 6.7083 6.9345 6.9345 7.4070 7.4070 7.6516 7.6516 7.6678 7.6678 8.2319 8.2319 8.4375 8.4375 8.6796 8.6796 9.0255 9.0255 9.1437 9.1437 9.1603 9.1603 9.2518 9.2518 9.2933 9.2933 9.4368 9.4368 9.6970 9.6970 9.8530 9.8530 9.8737 9.8737 10.1303 10.1303 11.1900 11.1900 11.3550 11.3550 11.4178 11.4178 11.7944 11.7944 11.8245 11.8245 13.5999 13.5999 14.4832 14.4832 14.8004 14.8004 16.4059 16.4059 16.9265 16.9265 17.2855 17.2855 17.3788 17.3788 17.4028 17.4028 17.4695 17.4695 17.6121 17.6121 17.8260 17.8261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 10353 PWs) bands (ev): -82.1890 -82.1890 -82.1889 -82.1889 -48.9932 -48.9932 -48.9929 -48.9929 -35.4497 -35.4497 -35.4470 -35.4470 -35.4364 -35.4364 -35.4336 -35.4336 -26.5960 -26.5960 -14.8083 -14.8083 -14.6147 -14.6147 -14.5629 -14.5629 -8.4884 -8.4884 -8.2205 -8.2205 -8.1941 -8.1941 -7.1486 -7.1486 -6.7501 -6.7501 -6.5871 -6.5871 -6.2112 -6.2112 -6.1870 -6.1870 -5.9184 -5.9184 -5.5766 -5.5766 -5.4786 -5.4786 -5.4058 -5.4058 -1.4494 -1.4494 -1.2571 -1.2571 -1.1947 -1.1947 0.3845 0.3845 0.4817 0.4817 0.6500 0.6500 0.7228 0.7228 0.7463 0.7463 0.8181 0.8181 4.3162 4.3162 4.4101 4.4101 4.5858 4.5858 5.5779 5.5779 5.6762 5.6762 6.0376 6.0376 6.1484 6.1484 6.3359 6.3359 6.5935 6.5935 6.7428 6.7428 6.9373 6.9373 7.0108 7.0108 7.3862 7.3862 7.6228 7.6228 7.8570 7.8570 8.6665 8.6665 8.7800 8.7800 8.8766 8.8766 9.0285 9.0285 9.2109 9.2109 9.2635 9.2635 9.3107 9.3107 9.4149 9.4149 9.4959 9.4959 9.7201 9.7201 9.9578 9.9578 10.0013 10.0013 10.5853 10.5853 10.7215 10.7215 11.1317 11.1317 11.4091 11.4091 11.4963 11.4963 12.0126 12.0126 13.6810 13.6810 14.1937 14.1937 15.3531 15.3531 15.9767 15.9767 16.1076 16.1076 16.2839 16.2839 17.1586 17.1586 17.3088 17.3088 17.4729 17.4729 17.5600 17.5600 17.7793 17.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.7733 0.7733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2034 ( 10336 PWs) bands (ev): -82.1890 -82.1890 -82.1889 -82.1889 -48.9932 -48.9932 -48.9928 -48.9928 -35.4497 -35.4497 -35.4470 -35.4470 -35.4364 -35.4364 -35.4335 -35.4335 -26.5960 -26.5960 -14.8073 -14.8073 -14.6167 -14.6167 -14.5616 -14.5616 -8.4847 -8.4847 -8.2157 -8.2157 -8.1897 -8.1897 -7.1825 -7.1825 -6.8030 -6.8030 -6.5888 -6.5888 -6.2182 -6.2182 -6.0784 -6.0784 -5.9291 -5.9291 -5.5642 -5.5642 -5.4943 -5.4943 -5.4009 -5.4009 -1.5006 -1.5006 -1.2560 -1.2560 -1.1608 -1.1608 0.2881 0.2881 0.4372 0.4372 0.6435 0.6435 0.7195 0.7195 0.7907 0.7907 0.8717 0.8717 4.3807 4.3807 4.4302 4.4302 4.5670 4.5670 5.7334 5.7334 5.8185 5.8185 6.0704 6.0704 6.2045 6.2045 6.2973 6.2973 6.5946 6.5946 6.6853 6.6853 6.8036 6.8036 6.9187 6.9187 7.3880 7.3880 7.7063 7.7063 7.8711 7.8711 8.6350 8.6350 8.7562 8.7562 8.7948 8.7948 8.8511 8.8511 9.0709 9.0709 9.2293 9.2293 9.3320 9.3320 9.4359 9.4359 9.6841 9.6841 9.7060 9.7060 9.8041 9.8041 10.0722 10.0722 10.4696 10.4696 10.8356 10.8356 11.2162 11.2162 11.4431 11.4431 11.5514 11.5514 12.0102 12.0102 13.7490 13.7490 14.0051 14.0051 15.4546 15.4546 16.1805 16.1805 16.2102 16.2102 16.3877 16.3877 17.1839 17.1839 17.2671 17.2671 17.3409 17.3409 17.4498 17.4498 17.6342 17.6342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0562 0.0562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.4068 ( 10342 PWs) bands (ev): -82.1890 -82.1890 -82.1889 -82.1889 -48.9932 -48.9932 -48.9928 -48.9928 -35.4497 -35.4497 -35.4470 -35.4470 -35.4364 -35.4364 -35.4335 -35.4335 -26.5960 -26.5960 -14.8062 -14.8062 -14.6186 -14.6186 -14.5604 -14.5604 -8.4810 -8.4810 -8.2115 -8.2115 -8.1846 -8.1846 -7.2136 -7.2136 -6.8492 -6.8492 -6.5876 -6.5876 -6.2198 -6.2198 -5.9919 -5.9919 -5.9210 -5.9210 -5.5862 -5.5862 -5.4948 -5.4948 -5.3910 -5.3910 -1.5453 -1.5453 -1.2495 -1.2495 -1.1396 -1.1396 0.2247 0.2247 0.3607 0.3607 0.6766 0.6766 0.7329 0.7329 0.8173 0.8173 0.8870 0.8870 4.3741 4.3741 4.5011 4.5011 4.5918 4.5918 5.8433 5.8433 5.9967 5.9967 6.0984 6.0984 6.1909 6.1909 6.2840 6.2840 6.5810 6.5810 6.6231 6.6231 6.8192 6.8192 6.9676 6.9676 7.2413 7.2413 7.7140 7.7140 7.8136 7.8136 8.5794 8.5794 8.6391 8.6391 8.7877 8.7877 8.8282 8.8282 8.9622 8.9622 9.1855 9.1855 9.3145 9.3145 9.5274 9.5274 9.5661 9.5661 9.7644 9.7644 9.9009 9.9009 10.0193 10.0193 10.5516 10.5516 10.7163 10.7163 11.3170 11.3170 11.5072 11.5072 11.6167 11.6167 11.9951 11.9951 13.7972 13.7972 13.8383 13.8383 15.5762 15.5762 16.1450 16.1450 16.6980 16.6980 16.7018 16.7018 17.0825 17.0825 17.1636 17.1636 17.1922 17.1922 17.2164 17.2164 17.3749 17.3749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6052 0.6052 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 10346 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9931 -48.9931 -48.9930 -48.9930 -35.4491 -35.4491 -35.4477 -35.4477 -35.4356 -35.4356 -35.4342 -35.4342 -26.5959 -26.5959 -14.7977 -14.7977 -14.6059 -14.6059 -14.5751 -14.5751 -8.4884 -8.4884 -8.2303 -8.2303 -8.1935 -8.1935 -7.0932 -7.0932 -6.9293 -6.9293 -6.5877 -6.5877 -6.2453 -6.2453 -6.0709 -6.0709 -5.9364 -5.9364 -5.6118 -5.6118 -5.4960 -5.4960 -5.4225 -5.4225 -1.3819 -1.3819 -1.1869 -1.1869 -1.1628 -1.1628 0.4946 0.4946 0.5788 0.5788 0.7105 0.7105 0.7691 0.7691 0.8527 0.8527 0.8876 0.8876 4.3856 4.3856 4.4456 4.4456 4.5379 4.5379 5.4411 5.4411 5.7148 5.7148 5.9202 5.9202 6.0570 6.0570 6.2368 6.2368 6.4446 6.4446 6.5231 6.5231 6.6815 6.6815 6.8902 6.8902 7.5681 7.5681 7.8470 7.8470 8.0805 8.0805 8.5163 8.5163 8.6561 8.6561 8.7250 8.7250 8.9556 8.9556 9.0415 9.0415 9.1281 9.1281 9.1549 9.1549 9.2088 9.2088 9.3092 9.3092 9.7022 9.7022 9.8433 9.8433 10.0582 10.0582 10.7579 10.7579 11.0371 11.0371 11.2112 11.2112 11.3097 11.3097 11.4706 11.4706 11.8273 11.8273 13.6558 13.6558 14.3488 14.3488 14.9499 14.9499 16.2847 16.2847 16.6539 16.6539 17.1036 17.1036 17.3263 17.3263 17.4258 17.4258 17.5883 17.5884 17.6827 17.6827 17.8424 17.8432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9576 0.9576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2034 ( 10345 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9932 -48.9932 -48.9929 -48.9929 -35.4491 -35.4491 -35.4477 -35.4477 -35.4356 -35.4356 -35.4342 -35.4342 -26.5959 -26.5959 -14.7981 -14.7981 -14.6039 -14.6039 -14.5761 -14.5761 -8.4856 -8.4856 -8.2270 -8.2270 -8.1872 -8.1872 -7.1774 -7.1774 -6.8990 -6.8990 -6.5878 -6.5878 -6.2049 -6.2049 -6.0564 -6.0564 -5.9659 -5.9659 -5.6047 -5.6047 -5.4835 -5.4835 -5.4078 -5.4078 -1.3987 -1.3987 -1.2117 -1.2117 -1.1428 -1.1428 0.4377 0.4377 0.5930 0.5930 0.6987 0.6987 0.7779 0.7779 0.8275 0.8275 0.8898 0.8898 4.3739 4.3739 4.4988 4.4988 4.5426 4.5426 5.5388 5.5388 5.8102 5.8102 5.9720 5.9720 6.1403 6.1403 6.2707 6.2707 6.4463 6.4463 6.5634 6.5634 6.6630 6.6630 6.9378 6.9378 7.3862 7.3862 7.7155 7.7155 8.0476 8.0476 8.4805 8.4805 8.6114 8.6114 8.8402 8.8402 8.8616 8.8616 8.9673 8.9673 9.0300 9.0300 9.1624 9.1624 9.3085 9.3085 9.4617 9.4617 9.5945 9.5945 9.8585 9.8585 9.9165 9.9165 10.5164 10.5164 11.1001 11.1001 11.2457 11.2457 11.3855 11.3855 11.6488 11.6488 11.8522 11.8522 13.6769 13.6769 14.1945 14.1945 15.1138 15.1138 16.2400 16.2400 16.7728 16.7728 17.1970 17.1970 17.3641 17.3641 17.4560 17.4560 17.5862 17.5862 17.6066 17.6066 17.8630 17.8632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.4068 ( 10330 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9931 -48.9931 -48.9929 -48.9929 -35.4491 -35.4491 -35.4477 -35.4477 -35.4356 -35.4356 -35.4342 -35.4342 -26.5959 -26.5959 -14.7984 -14.7984 -14.6036 -14.6036 -14.5757 -14.5757 -8.4845 -8.4845 -8.2279 -8.2279 -8.1804 -8.1804 -7.2073 -7.2073 -6.8928 -6.8928 -6.5843 -6.5843 -6.2018 -6.2018 -6.0772 -6.0772 -6.0007 -6.0007 -5.5784 -5.5784 -5.4456 -5.4456 -5.3852 -5.3852 -1.4097 -1.4097 -1.2283 -1.2283 -1.1370 -1.1370 0.4199 0.4199 0.5952 0.5952 0.6413 0.6413 0.7738 0.7738 0.8433 0.8433 0.8817 0.8817 4.3764 4.3764 4.4515 4.4515 4.5107 4.5107 5.6451 5.6451 6.0149 6.0149 6.1104 6.1104 6.1934 6.1934 6.3293 6.3293 6.5292 6.5292 6.6398 6.6398 6.7308 6.7308 6.8888 6.8888 7.3459 7.3459 7.6425 7.6425 7.7053 7.7053 8.3704 8.3704 8.5018 8.5018 8.7027 8.7027 8.8708 8.8708 8.9386 8.9386 9.1257 9.1257 9.2440 9.2440 9.3683 9.3683 9.4716 9.4716 9.6400 9.6400 9.6871 9.6871 9.8217 9.8217 10.4471 10.4471 10.9720 10.9720 11.3124 11.3124 11.4699 11.4699 11.7536 11.7536 11.9096 11.9096 13.7887 13.7887 14.2711 14.2711 15.0957 15.0957 16.1685 16.1685 17.0061 17.0061 17.1837 17.1837 17.4101 17.4101 17.4845 17.4845 17.5286 17.5286 17.7502 17.7502 17.8035 17.8036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9595 0.9595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 10323 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9930 -48.9930 -48.9930 -48.9930 -35.4487 -35.4487 -35.4482 -35.4482 -35.4351 -35.4351 -35.4346 -35.4346 -26.5959 -26.5959 -14.7945 -14.7945 -14.5910 -14.5910 -14.5907 -14.5907 -8.4861 -8.4861 -8.2258 -8.2258 -8.2003 -8.2003 -7.0442 -7.0442 -7.0439 -7.0439 -6.5913 -6.5913 -6.1335 -6.1335 -6.0558 -6.0558 -6.0034 -6.0034 -5.5624 -5.5624 -5.5443 -5.5443 -5.4626 -5.4626 -1.3600 -1.3600 -1.1618 -1.1618 -1.1496 -1.1496 0.5613 0.5613 0.5956 0.5956 0.7245 0.7245 0.8181 0.8181 0.8444 0.8444 0.9020 0.9020 4.4805 4.4805 4.5174 4.5174 4.5386 4.5386 5.6429 5.6429 5.7057 5.7057 5.7184 5.7184 5.7557 5.7557 6.3163 6.3163 6.3401 6.3401 6.4193 6.4193 6.5887 6.5887 6.6233 6.6233 7.8510 7.8510 7.8997 7.8997 8.2296 8.2296 8.6080 8.6080 8.6879 8.6879 8.7635 8.7635 8.7720 8.7720 8.9859 8.9859 9.0096 9.0096 9.0804 9.0804 9.1348 9.1348 9.1591 9.1591 9.8554 9.8554 9.8606 9.8606 10.0010 10.0010 11.0063 11.0063 11.0753 11.0753 11.1298 11.1298 11.1897 11.1897 11.6439 11.6439 11.6572 11.6572 13.4677 13.4677 14.5569 14.5569 14.5894 14.5894 16.4546 16.4546 17.1614 17.1614 17.1796 17.1796 17.2428 17.2428 17.5110 17.5110 17.7661 17.7661 17.7662 17.7662 18.2020 18.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2034 ( 10326 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9930 -48.9930 -48.9930 -48.9930 -35.4487 -35.4487 -35.4482 -35.4482 -35.4351 -35.4351 -35.4346 -35.4346 -26.5959 -26.5959 -14.7951 -14.7951 -14.5904 -14.5904 -14.5902 -14.5902 -8.4867 -8.4867 -8.2312 -8.2312 -8.1931 -8.1931 -7.0449 -7.0449 -7.0411 -7.0411 -6.5786 -6.5786 -6.1907 -6.1907 -6.0821 -6.0821 -6.0517 -6.0517 -5.5046 -5.5046 -5.5026 -5.5026 -5.4229 -5.4229 -1.3634 -1.3634 -1.1719 -1.1719 -1.1597 -1.1597 0.5547 0.5547 0.5938 0.5938 0.6988 0.6988 0.7933 0.7933 0.8434 0.8434 0.8900 0.8900 4.3996 4.3996 4.4631 4.4631 4.4898 4.4898 5.6708 5.6708 5.8156 5.8156 5.8700 5.8700 5.9690 5.9690 6.3843 6.3843 6.4005 6.4005 6.5151 6.5151 6.7203 6.7203 6.7919 6.7919 7.6968 7.6968 7.7002 7.7002 7.9268 7.9268 8.5511 8.5511 8.5763 8.5763 8.6371 8.6371 8.7584 8.7584 9.0081 9.0081 9.0376 9.0376 9.1680 9.1680 9.2137 9.2137 9.2277 9.2277 9.7138 9.7138 9.7244 9.7244 9.8546 9.8546 10.8784 10.8784 10.9917 10.9917 11.0630 11.0630 11.3880 11.3880 11.7576 11.7576 11.7736 11.7736 13.7035 13.7035 14.6345 14.6345 14.6718 14.6718 16.2211 16.2211 17.2706 17.2706 17.2776 17.2776 17.4009 17.4009 17.6064 17.6064 17.7038 17.7038 17.7078 17.7078 18.1135 18.1138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.4068 ( 10374 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9931 -48.9931 -48.9931 -48.9931 -35.4487 -35.4487 -35.4482 -35.4482 -35.4351 -35.4351 -35.4347 -35.4347 -26.5959 -26.5959 -14.7957 -14.7957 -14.5899 -14.5899 -14.5896 -14.5896 -8.4875 -8.4875 -8.2365 -8.2365 -8.1855 -8.1855 -7.0456 -7.0456 -7.0381 -7.0381 -6.5622 -6.5622 -6.2484 -6.2484 -6.1049 -6.1049 -6.0910 -6.0910 -5.4641 -5.4641 -5.4549 -5.4549 -5.3876 -5.3876 -1.3669 -1.3669 -1.1823 -1.1823 -1.1702 -1.1702 0.5502 0.5502 0.5954 0.5954 0.6750 0.6750 0.7659 0.7659 0.8405 0.8405 0.8771 0.8771 4.3311 4.3311 4.4133 4.4133 4.4440 4.4440 5.6950 5.6950 5.9275 5.9275 6.0644 6.0644 6.1801 6.1801 6.4295 6.4295 6.4373 6.4373 6.7327 6.7327 6.9375 6.9375 7.0275 7.0275 7.3657 7.3657 7.4759 7.4759 7.6370 7.6370 8.3686 8.3686 8.3977 8.3977 8.6568 8.6568 8.7165 8.7165 8.9718 8.9718 8.9968 8.9968 9.4367 9.4367 9.4394 9.4394 9.4415 9.4415 9.4589 9.4589 9.4924 9.4924 9.5675 9.5675 10.8032 10.8032 10.9474 10.9474 11.0005 11.0005 11.5133 11.5133 11.8518 11.8518 11.8788 11.8788 13.9711 13.9711 14.7123 14.7123 14.7555 14.7555 15.9582 15.9582 17.3649 17.3649 17.3762 17.3762 17.5177 17.5177 17.5298 17.5299 17.5880 17.5880 17.7480 17.7480 18.0425 18.0426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4936 0.4936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2034 ( 10340 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9933 -48.9933 -48.9927 -48.9927 -35.4501 -35.4501 -35.4465 -35.4465 -35.4369 -35.4369 -35.4331 -35.4331 -26.5960 -26.5960 -14.8163 -14.8163 -14.6239 -14.6239 -14.5527 -14.5527 -8.4856 -8.4856 -8.2134 -8.2134 -8.1829 -8.1829 -7.1750 -7.1750 -6.6858 -6.6858 -6.5791 -6.5791 -6.3227 -6.3227 -5.9975 -5.9975 -5.9462 -5.9462 -5.5953 -5.5953 -5.4605 -5.4605 -5.3638 -5.3638 -1.5994 -1.5994 -1.2945 -1.2945 -1.1910 -1.1910 0.1708 0.1708 0.2569 0.2569 0.5703 0.5703 0.6962 0.6962 0.7511 0.7511 0.8562 0.8562 4.3569 4.3569 4.4043 4.4043 4.5876 4.5876 5.8268 5.8268 5.9812 5.9812 6.1169 6.1169 6.1827 6.1827 6.3714 6.3714 6.6217 6.6217 6.8211 6.8211 6.9158 6.9158 7.1237 7.1237 7.2768 7.2768 7.6003 7.6003 7.8192 7.8192 8.6693 8.6693 8.7737 8.7737 8.9680 8.9680 9.0724 9.0724 9.2061 9.2061 9.2989 9.2989 9.5196 9.5196 9.6374 9.6374 9.6582 9.6582 9.8648 9.8648 9.9439 9.9439 10.1653 10.1653 10.4792 10.4792 10.6238 10.6238 10.9565 10.9565 11.4698 11.4698 11.6299 11.6299 12.0792 12.0792 13.7443 13.7443 13.9413 13.9413 15.7816 15.7816 15.8403 15.8403 15.9086 15.9086 16.1214 16.1214 16.9156 16.9156 17.0392 17.0392 17.0682 17.0682 17.1370 17.1371 17.3074 17.3074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9599 0.9599 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2034 ( 10338 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9932 -48.9932 -48.9928 -48.9928 -35.4496 -35.4496 -35.4472 -35.4472 -35.4362 -35.4362 -35.4337 -35.4337 -26.5960 -26.5960 -14.8039 -14.8039 -14.6154 -14.6154 -14.5639 -14.5639 -8.4876 -8.4876 -8.2263 -8.2263 -8.1865 -8.1865 -7.1397 -7.1397 -6.8208 -6.8208 -6.5882 -6.5882 -6.2916 -6.2916 -6.0983 -6.0983 -5.9528 -5.9528 -5.5763 -5.5763 -5.4315 -5.4315 -5.3920 -5.3920 -1.4577 -1.4577 -1.2494 -1.2494 -1.1562 -1.1562 0.3573 0.3573 0.4947 0.4947 0.6241 0.6241 0.7398 0.7398 0.7991 0.7991 0.8916 0.8916 4.3259 4.3259 4.3776 4.3776 4.5068 4.5068 5.6471 5.6471 5.8903 5.8903 6.1216 6.1216 6.2480 6.2480 6.3331 6.3331 6.6538 6.6538 6.7792 6.7792 6.8748 6.8748 6.9922 6.9922 7.3708 7.3708 7.5250 7.5250 7.6612 7.6612 8.5124 8.5124 8.5842 8.5842 8.7193 8.7193 8.9743 8.9743 9.0055 9.0055 9.2100 9.2100 9.3301 9.3301 9.4589 9.4589 9.5439 9.5439 9.6498 9.6498 9.7134 9.7134 10.1378 10.1378 10.5704 10.5704 10.8580 10.8580 11.1326 11.1326 11.4205 11.4205 11.5599 11.5599 12.0039 12.0039 13.9419 13.9419 14.2245 14.2245 15.2649 15.2649 16.0720 16.0720 16.4254 16.4254 16.5632 16.5632 17.2831 17.2831 17.2954 17.2954 17.4367 17.4367 17.5135 17.5135 17.5351 17.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0308 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2034 ( 10345 PWs) bands (ev): -82.1890 -82.1890 -82.1890 -82.1890 -48.9932 -48.9932 -48.9929 -48.9929 -35.4491 -35.4491 -35.4477 -35.4477 -35.4356 -35.4356 -35.4342 -35.4342 -26.5959 -26.5959 -14.7980 -14.7980 -14.6056 -14.6056 -14.5746 -14.5746 -8.4871 -8.4871 -8.2303 -8.2303 -8.1880 -8.1880 -7.1364 -7.1364 -6.9116 -6.9116 -6.5818 -6.5818 -6.2335 -6.2335 -6.1164 -6.1164 -5.9524 -5.9524 -5.5958 -5.5958 -5.4557 -5.4557 -5.3957 -5.3957 -1.3927 -1.3927 -1.2149 -1.2149 -1.1450 -1.1450 0.4640 0.4640 0.5791 0.5791 0.6804 0.6804 0.7787 0.7787 0.8259 0.8259 0.8933 0.8933 4.3517 4.3517 4.4240 4.4240 4.5317 4.5317 5.5643 5.5643 5.8759 5.8759 6.0068 6.0068 6.0805 6.0805 6.3071 6.3071 6.4630 6.4630 6.6202 6.6202 6.8140 6.8140 6.9650 6.9650 7.3971 7.3971 7.6844 7.6844 7.8296 7.8296 8.4549 8.4549 8.6297 8.6297 8.7590 8.7590 8.8498 8.8498 8.9273 8.9273 9.0773 9.0773 9.2104 9.2104 9.3478 9.3478 9.4451 9.4451 9.5809 9.5809 9.7057 9.7057 10.0175 10.0175 10.6692 10.6692 10.9257 10.9257 11.2311 11.2311 11.4217 11.4217 11.6023 11.6023 11.8909 11.8909 13.7640 13.7640 14.4140 14.4140 14.9697 14.9697 16.1722 16.1722 16.8436 16.8436 17.1168 17.1168 17.2674 17.2674 17.5363 17.5363 17.6407 17.6407 17.7152 17.7152 17.8852 17.8852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5130 ev ! total energy = -1006.52085428 Ry Harris-Foulkes estimate = -1006.52085428 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -333.18943919 Ry hartree contribution = 239.54886843 Ry xc contribution = -216.95123970 Ry ewald contribution = -695.92851174 Ry smearing contrib. (-TS) = -0.00053208 Ry convergence has been achieved in 16 iterations Writing output data file Ba3CaIr2O9.save init_run : 4.71s CPU 4.88s WALL ( 1 calls) electrons : 282.57s CPU 285.55s WALL ( 1 calls) Called by init_run: wfcinit : 4.13s CPU 4.21s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 249.13s CPU 251.65s WALL ( 16 calls) sum_band : 31.01s CPU 31.39s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.12s WALL ( 17 calls) newd : 2.28s CPU 2.28s WALL ( 17 calls) mix_rho : 0.08s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.36s WALL ( 792 calls) cegterg : 244.37s CPU 246.59s WALL ( 384 calls) Called by sum_band: sum_band:bec : 3.41s CPU 3.45s WALL ( 384 calls) addusdens : 1.40s CPU 1.39s WALL ( 16 calls) Called by *egterg: h_psi : 128.77s CPU 130.99s WALL ( 2074 calls) s_psi : 13.16s CPU 13.18s WALL ( 2074 calls) g_psi : 0.20s CPU 0.18s WALL ( 1666 calls) cdiaghg : 79.22s CPU 79.45s WALL ( 2050 calls) cegterg:over : 10.80s CPU 10.72s WALL ( 1666 calls) cegterg:upda : 7.44s CPU 7.36s WALL ( 1666 calls) cegterg:last : 2.60s CPU 2.61s WALL ( 384 calls) cdiaghg:chol : 3.98s CPU 3.95s WALL ( 2050 calls) cdiaghg:inve : 2.82s CPU 3.05s WALL ( 2050 calls) cdiaghg:para : 6.27s CPU 6.16s WALL ( 4100 calls) Called by h_psi: h_psi:vloc : 105.39s CPU 107.47s WALL ( 2074 calls) h_psi:vnl : 23.04s CPU 23.20s WALL ( 2074 calls) add_vuspsi : 11.58s CPU 11.69s WALL ( 2074 calls) General routines calbec : 15.78s CPU 15.82s WALL ( 2458 calls) fft : 0.33s CPU 0.31s WALL ( 511 calls) ffts : 0.05s CPU 0.04s WALL ( 132 calls) fftw : 120.57s CPU 122.98s WALL ( 743728 calls) interpolate : 0.13s CPU 0.12s WALL ( 132 calls) Parallel routines fft_scatter : 80.65s CPU 82.86s WALL ( 744371 calls) PWSCF : 4m58.35s CPU 5m 5.23s WALL This run was terminated on: 22:31:43 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=