Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23: 1 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 44 12 6326 2866 418 Max 75 45 13 6337 2898 425 Sum 2677 1585 439 227851 103839 15129 bravais-lattice index = 14 lattice parameter (alat) = 10.9529 a.u. unit-cell volume = 2314.3233 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 48.0000 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)= 10.952852 celldm(2)= 1.000000 celldm(3)= 2.033816 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 2.033816 ) 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 0.491686 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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. # 3 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Nb 13.00 92.90640 Nb( 1.00) O 6.00 15.99940 O( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1638955), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1638955), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1638955), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1638955), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1638955), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1638955), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1638955), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 227851 G-vectors FFT dimensions: ( 64, 64, 128) Smooth grid: 103839 G-vectors FFT dimensions: ( 50, 50, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.55 Mb ( 726, 230) NL pseudopotentials 2.89 Mb ( 363, 521) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 6335) G-vector shells 0.02 Mb ( 3102) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.19 Mb ( 726, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 3.66 Mb ( 521, 2, 230) Arrays for rho mixing 2.00 Mb ( 16384, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 191.90948, renormalised to 192.00000 Starting wfc are 274 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 34.9 secs total energy = -1269.40334949 Ry Harris-Foulkes estimate = -1276.93891998 Ry estimated scf accuracy < 9.63886579 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 4.2 total cpu time spent up to now is 71.6 secs total energy = -1255.37340839 Ry Harris-Foulkes estimate = -1285.88144601 Ry estimated scf accuracy < 136.34561020 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 5.6 total cpu time spent up to now is 114.1 secs total energy = -1254.59588252 Ry Harris-Foulkes estimate = -1288.08266126 Ry estimated scf accuracy < 359.55141046 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 5.5 total cpu time spent up to now is 153.1 secs total energy = -1275.31588251 Ry Harris-Foulkes estimate = -1275.84584833 Ry estimated scf accuracy < 1.96463332 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.4 total cpu time spent up to now is 168.7 secs total energy = -1275.29483746 Ry Harris-Foulkes estimate = -1275.41557227 Ry estimated scf accuracy < 0.77354474 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 6.2 total cpu time spent up to now is 190.4 secs total energy = -1275.17788582 Ry Harris-Foulkes estimate = -1275.33434746 Ry estimated scf accuracy < 0.47085999 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 6.8 total cpu time spent up to now is 223.5 secs total energy = -1275.28415353 Ry Harris-Foulkes estimate = -1275.29513538 Ry estimated scf accuracy < 0.03586258 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 5.5 total cpu time spent up to now is 246.0 secs total energy = -1275.28683604 Ry Harris-Foulkes estimate = -1275.28830691 Ry estimated scf accuracy < 0.00746580 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-06, avg # of iterations = 6.9 total cpu time spent up to now is 284.2 secs total energy = -1275.28695926 Ry Harris-Foulkes estimate = -1275.29097790 Ry estimated scf accuracy < 0.01017173 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-06, avg # of iterations = 5.6 total cpu time spent up to now is 312.8 secs total energy = -1275.28889671 Ry Harris-Foulkes estimate = -1275.28935463 Ry estimated scf accuracy < 0.00244223 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 1.2 total cpu time spent up to now is 328.3 secs total energy = -1275.28881837 Ry Harris-Foulkes estimate = -1275.28897779 Ry estimated scf accuracy < 0.00127425 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-07, avg # of iterations = 1.7 total cpu time spent up to now is 344.2 secs total energy = -1275.28839827 Ry Harris-Foulkes estimate = -1275.28886275 Ry estimated scf accuracy < 0.00078588 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 5.8 total cpu time spent up to now is 380.5 secs total energy = -1275.28858461 Ry Harris-Foulkes estimate = -1275.28900533 Ry estimated scf accuracy < 0.00124602 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 3.1 total cpu time spent up to now is 398.2 secs total energy = -1275.28863201 Ry Harris-Foulkes estimate = -1275.28869319 Ry estimated scf accuracy < 0.00014253 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-08, avg # of iterations = 4.7 total cpu time spent up to now is 427.9 secs total energy = -1275.28873817 Ry Harris-Foulkes estimate = -1275.28877357 Ry estimated scf accuracy < 0.00013399 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-08, avg # of iterations = 1.2 total cpu time spent up to now is 443.1 secs total energy = -1275.28872955 Ry Harris-Foulkes estimate = -1275.28874328 Ry estimated scf accuracy < 0.00004288 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.0 total cpu time spent up to now is 467.6 secs total energy = -1275.28874619 Ry Harris-Foulkes estimate = -1275.28874591 Ry estimated scf accuracy < 0.00000400 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.2 total cpu time spent up to now is 484.2 secs total energy = -1275.28874463 Ry Harris-Foulkes estimate = -1275.28874653 Ry estimated scf accuracy < 0.00000608 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.9 total cpu time spent up to now is 502.1 secs total energy = -1275.28874477 Ry Harris-Foulkes estimate = -1275.28874511 Ry estimated scf accuracy < 0.00000090 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 4.0 total cpu time spent up to now is 527.5 secs total energy = -1275.28874511 Ry Harris-Foulkes estimate = -1275.28874513 Ry estimated scf accuracy < 0.00000008 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-11, avg # of iterations = 2.4 total cpu time spent up to now is 544.4 secs total energy = -1275.28874510 Ry Harris-Foulkes estimate = -1275.28874511 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 3.8 total cpu time spent up to now is 566.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12961 PWs) bands (ev): -44.8069 -44.8069 -44.8051 -44.8051 -44.1813 -44.1813 -44.1813 -44.1813 -22.4654 -22.4654 -22.4364 -22.4364 -21.9389 -21.9389 -21.9379 -21.9379 -20.4190 -20.4190 -20.4036 -20.4036 -20.3770 -20.3770 -20.3583 -20.3583 -19.9630 -19.9630 -19.9617 -19.9617 -19.8495 -19.8495 -19.8444 -19.8444 -15.4268 -15.4268 -15.2382 -15.2382 -14.9987 -14.9987 -14.8790 -14.8790 -14.8492 -14.8492 -7.0942 -7.0942 -6.9057 -6.9057 -6.7090 -6.7090 -6.7054 -6.7054 -6.5233 -6.5233 -6.4816 -6.4816 -6.4710 -6.4710 -6.1852 -6.1852 -6.1322 -6.1322 -6.0595 -6.0595 -5.9795 -5.9795 -5.9669 -5.9669 -5.8789 -5.8789 -5.8233 -5.8233 -5.7495 -5.7495 -2.2141 -2.2141 -1.9236 -1.9236 -1.7461 -1.7461 -1.5886 -1.5886 -1.5498 -1.5498 -0.4254 -0.4254 -0.2562 -0.2562 -0.2394 -0.2394 -0.0206 -0.0206 0.1302 0.1302 0.1511 0.1511 0.2802 0.2802 0.3667 0.3667 0.4830 0.4830 0.4969 0.4969 5.2868 5.2868 5.2912 5.2912 5.6808 5.6808 6.0497 6.0497 6.0785 6.0785 6.1720 6.1720 6.2040 6.2040 6.5631 6.5631 6.5674 6.5674 6.7587 6.7587 6.7722 6.7722 6.8924 6.8924 6.9652 6.9652 7.0164 7.0164 7.0774 7.0774 7.1163 7.1163 7.1653 7.1653 7.2851 7.2851 7.5929 7.5929 7.6391 7.6391 7.6593 7.6593 7.8109 7.8109 7.9117 7.9117 7.9544 7.9544 8.0857 8.0857 8.1724 8.1724 8.3532 8.3532 8.5116 8.5116 8.5210 8.5210 8.5217 8.5217 8.6174 8.6174 8.6961 8.6961 8.8017 8.8017 8.8655 8.8655 8.9015 8.9015 9.1087 9.1087 9.1112 9.1112 9.1918 9.1918 9.2500 9.2500 9.3076 9.3076 9.3818 9.3818 9.5073 9.5073 9.6234 9.6234 9.6616 9.6616 9.6757 9.6757 12.5030 12.5030 12.6324 12.6324 12.6890 12.6890 13.6098 13.6098 13.6242 13.6242 13.7711 13.7711 14.2250 14.2250 14.2369 14.2369 14.3300 14.3300 14.7823 14.7823 14.7946 14.7946 14.8892 14.8892 15.3306 15.3306 15.3344 15.3344 15.9812 15.9812 16.0008 16.0008 16.2409 16.2409 16.2697 16.2697 16.3024 16.3024 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1639 ( 12931 PWs) bands (ev): -44.8068 -44.8068 -44.8050 -44.8050 -44.1812 -44.1812 -44.1812 -44.1812 -22.4654 -22.4654 -22.4364 -22.4364 -21.9388 -21.9388 -21.9379 -21.9379 -20.4190 -20.4190 -20.4035 -20.4035 -20.3770 -20.3770 -20.3583 -20.3583 -19.9631 -19.9631 -19.9616 -19.9616 -19.8493 -19.8493 -19.8446 -19.8446 -15.4266 -15.4266 -15.2384 -15.2384 -14.9993 -14.9993 -14.8769 -14.8769 -14.8507 -14.8507 -7.1007 -7.1007 -6.8875 -6.8875 -6.7094 -6.7094 -6.7062 -6.7062 -6.5211 -6.5211 -6.4784 -6.4784 -6.4781 -6.4781 -6.2175 -6.2175 -6.1462 -6.1462 -6.0776 -6.0776 -5.9800 -5.9800 -5.9072 -5.9072 -5.8409 -5.8409 -5.8381 -5.8381 -5.7750 -5.7750 -2.2224 -2.2224 -1.8831 -1.8831 -1.7979 -1.7979 -1.5692 -1.5692 -1.5518 -1.5518 -0.4330 -0.4330 -0.3043 -0.3043 -0.1855 -0.1855 -0.0115 -0.0115 0.0764 0.0764 0.2244 0.2244 0.2680 0.2680 0.3454 0.3454 0.4749 0.4749 0.5158 0.5158 5.2807 5.2807 5.2835 5.2835 5.6797 5.6797 6.0769 6.0769 6.1172 6.1172 6.2085 6.2085 6.2887 6.2887 6.4761 6.4761 6.5626 6.5626 6.6750 6.6750 6.7370 6.7370 6.7811 6.7811 6.8500 6.8500 7.0370 7.0370 7.1068 7.1068 7.1391 7.1391 7.2909 7.2909 7.3503 7.3503 7.4833 7.4833 7.5169 7.5169 7.7544 7.7544 7.8533 7.8533 7.8687 7.8687 8.0269 8.0269 8.1252 8.1252 8.2312 8.2312 8.3118 8.3118 8.5337 8.5337 8.5832 8.5832 8.6167 8.6167 8.6600 8.6600 8.6899 8.6899 8.7514 8.7514 8.8915 8.8915 8.9437 8.9437 8.9597 8.9597 9.1562 9.1562 9.1891 9.1891 9.2097 9.2097 9.2953 9.2953 9.3777 9.3777 9.3936 9.3936 9.6530 9.6530 9.6765 9.6765 9.6782 9.6782 12.5269 12.5269 12.6144 12.6144 12.6755 12.6755 13.5751 13.5751 13.5871 13.5871 13.6976 13.6976 14.3451 14.3451 14.3548 14.3548 14.4476 14.4476 14.6901 14.6901 14.7006 14.7006 14.7938 14.7938 15.4005 15.4005 15.4089 15.4089 15.7402 15.7402 15.7425 15.7425 16.4521 16.4521 16.4757 16.4757 16.5222 16.5222 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2309-0.0000 ( 12987 PWs) bands (ev): -44.8068 -44.8068 -44.8052 -44.8052 -44.1814 -44.1814 -44.1813 -44.1813 -22.4630 -22.4630 -22.4390 -22.4390 -21.9392 -21.9392 -21.9383 -21.9383 -20.4177 -20.4177 -20.4033 -20.4033 -20.3771 -20.3771 -20.3601 -20.3601 -19.9639 -19.9639 -19.9622 -19.9622 -19.8495 -19.8495 -19.8446 -19.8446 -15.4082 -15.4082 -15.2517 -15.2517 -14.9853 -14.9853 -14.8758 -14.8758 -14.8548 -14.8548 -7.1215 -7.1215 -6.9965 -6.9965 -6.7253 -6.7253 -6.6991 -6.6991 -6.5715 -6.5715 -6.4982 -6.4982 -6.3482 -6.3482 -6.2010 -6.2010 -6.1437 -6.1437 -6.0964 -6.0964 -6.0079 -6.0079 -5.9724 -5.9724 -5.8898 -5.8898 -5.8372 -5.8372 -5.7855 -5.7855 -2.1422 -2.1422 -1.8606 -1.8606 -1.7041 -1.7041 -1.5357 -1.5357 -1.5166 -1.5166 -0.3225 -0.3225 -0.2226 -0.2226 -0.0628 -0.0628 0.0616 0.0616 0.1977 0.1977 0.2328 0.2328 0.3018 0.3018 0.4102 0.4102 0.4913 0.4913 0.5111 0.5111 5.2104 5.2104 5.2923 5.2923 5.6310 5.6310 6.0269 6.0269 6.0627 6.0627 6.1084 6.1084 6.2249 6.2249 6.3714 6.3714 6.4752 6.4752 6.6244 6.6244 6.7106 6.7106 6.7776 6.7776 6.9284 6.9284 7.0061 7.0061 7.0246 7.0246 7.1300 7.1300 7.1581 7.1581 7.3250 7.3250 7.3925 7.3925 7.5094 7.5094 7.7197 7.7197 7.8021 7.8021 7.8655 7.8655 7.9647 7.9647 8.0611 8.0611 8.1436 8.1436 8.2602 8.2602 8.3282 8.3282 8.4959 8.4959 8.5805 8.5805 8.6098 8.6098 8.6418 8.6418 8.7072 8.7072 8.8673 8.8673 8.8818 8.8818 8.8985 8.8985 9.0354 9.0354 9.1172 9.1172 9.1691 9.1691 9.2225 9.2225 9.3092 9.3092 9.3382 9.3382 9.4514 9.4514 9.5191 9.5191 9.6617 9.6617 12.6432 12.6432 12.8952 12.8952 13.0417 13.0417 13.5881 13.5881 13.7809 13.7809 13.8567 13.8567 14.2908 14.2908 14.3556 14.3556 14.4752 14.4752 14.6004 14.6004 14.6706 14.6706 14.7474 14.7474 15.5715 15.5715 15.6043 15.6043 16.1603 16.1603 16.2394 16.2394 16.3827 16.3827 16.4144 16.4144 16.5377 16.5377 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2309 0.1639 ( 12985 PWs) bands (ev): -44.8068 -44.8068 -44.8052 -44.8052 -44.1813 -44.1813 -44.1813 -44.1813 -22.4630 -22.4630 -22.4390 -22.4390 -21.9392 -21.9392 -21.9383 -21.9383 -20.4177 -20.4177 -20.4033 -20.4033 -20.3771 -20.3771 -20.3601 -20.3601 -19.9639 -19.9639 -19.9623 -19.9623 -19.8494 -19.8494 -19.8447 -19.8447 -15.4081 -15.4081 -15.2518 -15.2518 -14.9858 -14.9858 -14.8740 -14.8740 -14.8561 -14.8561 -7.1194 -7.1194 -6.9953 -6.9953 -6.7241 -6.7241 -6.6999 -6.6999 -6.5782 -6.5782 -6.4952 -6.4952 -6.3540 -6.3540 -6.1912 -6.1912 -6.1373 -6.1373 -6.1062 -6.1062 -6.0240 -6.0240 -5.9666 -5.9666 -5.8981 -5.8981 -5.8321 -5.8321 -5.7716 -5.7716 -2.1480 -2.1480 -1.8363 -1.8363 -1.7344 -1.7344 -1.5268 -1.5268 -1.5158 -1.5158 -0.3304 -0.3304 -0.2340 -0.2340 -0.0344 -0.0344 0.0746 0.0746 0.1410 0.1410 0.2460 0.2460 0.3340 0.3340 0.3985 0.3985 0.4818 0.4818 0.5249 0.5249 5.2235 5.2235 5.2908 5.2908 5.6321 5.6321 6.0294 6.0294 6.0492 6.0492 6.0789 6.0789 6.2693 6.2693 6.3621 6.3621 6.5000 6.5000 6.6111 6.6111 6.6989 6.6989 6.7510 6.7510 6.9158 6.9158 6.9876 6.9876 7.0278 7.0278 7.1253 7.1253 7.1915 7.1915 7.2628 7.2628 7.3670 7.3670 7.5325 7.5325 7.7396 7.7396 7.8140 7.8140 7.8763 7.8763 8.0082 8.0082 8.0705 8.0705 8.1295 8.1295 8.2952 8.2952 8.3260 8.3260 8.5156 8.5156 8.5448 8.5448 8.6039 8.6039 8.6180 8.6180 8.7405 8.7405 8.8497 8.8497 8.9423 8.9423 8.9648 8.9648 9.0111 9.0111 9.0854 9.0854 9.0886 9.0886 9.2287 9.2287 9.3119 9.3119 9.3434 9.3434 9.4518 9.4518 9.5308 9.5308 9.6453 9.6453 12.6412 12.6412 12.8980 12.8980 13.0199 13.0199 13.5970 13.5970 13.7529 13.7529 13.8514 13.8514 14.3033 14.3033 14.3830 14.3830 14.4996 14.4996 14.5822 14.5822 14.6770 14.6770 14.7563 14.7563 15.6593 15.6593 15.6892 15.6892 15.8444 15.8444 15.9847 15.9847 16.4158 16.4158 16.4436 16.4436 16.6359 16.6359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4619-0.0000 ( 12999 PWs) bands (ev): -44.8065 -44.8065 -44.8056 -44.8056 -44.1814 -44.1814 -44.1813 -44.1813 -22.4575 -22.4575 -22.4448 -22.4448 -21.9398 -21.9398 -21.9389 -21.9389 -20.4161 -20.4161 -20.4019 -20.4019 -20.3775 -20.3775 -20.3632 -20.3632 -19.9651 -19.9651 -19.9632 -19.9632 -19.8494 -19.8494 -19.8449 -19.8449 -15.3670 -15.3670 -15.2851 -15.2851 -14.9615 -14.9615 -14.8709 -14.8709 -14.8651 -14.8651 -7.2125 -7.2125 -6.9353 -6.9353 -6.8691 -6.8691 -6.6882 -6.6882 -6.6426 -6.6426 -6.4890 -6.4890 -6.3137 -6.3137 -6.2192 -6.2192 -6.1808 -6.1808 -6.1432 -6.1432 -6.0203 -6.0203 -5.9694 -5.9694 -5.9401 -5.9401 -5.8335 -5.8335 -5.7954 -5.7954 -2.0061 -2.0061 -1.8250 -1.8250 -1.5872 -1.5872 -1.4827 -1.4827 -1.4541 -1.4541 -0.2192 -0.2192 -0.0049 -0.0049 0.1396 0.1396 0.1999 0.1999 0.2780 0.2780 0.3543 0.3543 0.3931 0.3931 0.4346 0.4346 0.5555 0.5555 0.5734 0.5734 5.2602 5.2602 5.2892 5.2892 5.4105 5.4105 5.6913 5.6913 5.9586 5.9586 5.9902 5.9902 6.0909 6.0909 6.1874 6.1874 6.4952 6.4952 6.5264 6.5264 6.5703 6.5703 6.7597 6.7597 6.8735 6.8735 6.9024 6.9024 6.9375 6.9375 7.0330 7.0330 7.0920 7.0920 7.1235 7.1235 7.1866 7.1866 7.4628 7.4628 7.6520 7.6520 7.8220 7.8220 7.8561 7.8561 7.9216 7.9216 7.9557 7.9557 8.0878 8.0878 8.1655 8.1655 8.3152 8.3152 8.4232 8.4232 8.4946 8.4946 8.5486 8.5486 8.6348 8.6348 8.6847 8.6847 8.8116 8.8116 8.8406 8.8406 8.9396 8.9396 8.9711 8.9711 9.0023 9.0023 9.0250 9.0250 9.0819 9.0819 9.0885 9.0885 9.1574 9.1574 9.2309 9.2309 9.3807 9.3807 9.6036 9.6036 12.7430 12.7430 13.4703 13.4703 13.6257 13.6257 13.6582 13.6582 13.8921 13.8921 14.0233 14.0233 14.2017 14.2017 14.2392 14.2392 14.4276 14.4276 14.5049 14.5049 14.5723 14.5723 14.7262 14.7262 15.9176 15.9176 16.0508 16.0508 16.3258 16.3258 16.6603 16.6603 16.7263 16.7263 16.7464 16.7464 16.8679 16.8679 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4619 0.1639 ( 13027 PWs) bands (ev): -44.8065 -44.8065 -44.8057 -44.8057 -44.1815 -44.1815 -44.1814 -44.1814 -22.4575 -22.4575 -22.4448 -22.4448 -21.9398 -21.9398 -21.9390 -21.9390 -20.4161 -20.4161 -20.4019 -20.4019 -20.3775 -20.3775 -20.3632 -20.3632 -19.9650 -19.9650 -19.9633 -19.9633 -19.8495 -19.8495 -19.8449 -19.8449 -15.3670 -15.3670 -15.2851 -15.2851 -14.9616 -14.9616 -14.8712 -14.8712 -14.8648 -14.8648 -7.2144 -7.2144 -6.9402 -6.9402 -6.8373 -6.8373 -6.6871 -6.6871 -6.6686 -6.6686 -6.4943 -6.4943 -6.3420 -6.3420 -6.2263 -6.2263 -6.1423 -6.1423 -6.1272 -6.1272 -6.0297 -6.0297 -6.0002 -6.0002 -5.8914 -5.8914 -5.8372 -5.8372 -5.8136 -5.8136 -2.0074 -2.0074 -1.8228 -1.8228 -1.5900 -1.5900 -1.4859 -1.4859 -1.4501 -1.4501 -0.2195 -0.2195 -0.0041 -0.0041 0.1457 0.1457 0.2128 0.2128 0.2476 0.2476 0.3449 0.3449 0.3966 0.3966 0.4536 0.4536 0.5460 0.5460 0.5814 0.5814 5.2623 5.2623 5.3030 5.3030 5.3976 5.3976 5.6325 5.6325 6.0159 6.0159 6.0353 6.0353 6.0608 6.0608 6.2625 6.2625 6.4971 6.4971 6.5759 6.5759 6.6249 6.6249 6.6773 6.6773 6.7783 6.7783 6.8368 6.8368 6.9539 6.9539 6.9689 6.9689 7.0445 7.0445 7.2054 7.2054 7.3617 7.3617 7.4270 7.4270 7.4606 7.4606 7.8427 7.8427 7.8549 7.8549 7.9020 7.9020 7.9586 7.9586 8.0177 8.0177 8.1282 8.1282 8.4704 8.4704 8.4880 8.4880 8.5077 8.5077 8.6112 8.6112 8.6751 8.6751 8.7579 8.7579 8.7848 8.7848 8.8101 8.8101 8.8854 8.8854 8.8963 8.8963 8.9466 8.9466 9.0457 9.0457 9.0808 9.0808 9.1047 9.1047 9.2075 9.2075 9.2493 9.2493 9.3213 9.3213 9.6122 9.6122 12.7420 12.7420 13.4653 13.4653 13.6250 13.6250 13.6619 13.6619 13.8965 13.8965 14.0207 14.0207 14.1504 14.1504 14.2589 14.2589 14.4467 14.4467 14.5100 14.5100 14.6081 14.6081 14.6894 14.6894 15.9817 15.9817 16.0588 16.0588 16.4774 16.4774 16.5348 16.5348 16.6047 16.6047 16.6508 16.6508 16.8140 16.8141 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2000 0.3464-0.0000 ( 13018 PWs) bands (ev): -44.8067 -44.8067 -44.8055 -44.8055 -44.1815 -44.1815 -44.1813 -44.1813 -22.4589 -22.4589 -22.4434 -22.4434 -21.9397 -21.9397 -21.9388 -21.9388 -20.4163 -20.4163 -20.4021 -20.4021 -20.3781 -20.3781 -20.3621 -20.3621 -19.9649 -19.9649 -19.9629 -19.9629 -19.8495 -19.8495 -19.8448 -19.8448 -15.3772 -15.3772 -15.2764 -15.2764 -14.9667 -14.9667 -14.8714 -14.8714 -14.8629 -14.8629 -7.1213 -7.1213 -7.0510 -7.0510 -6.8672 -6.8672 -6.6268 -6.6268 -6.5969 -6.5969 -6.5562 -6.5562 -6.2937 -6.2937 -6.2228 -6.2228 -6.1642 -6.1642 -6.1365 -6.1365 -6.0126 -6.0126 -5.9780 -5.9780 -5.9266 -5.9266 -5.8317 -5.8317 -5.7992 -5.7992 -2.0330 -2.0330 -1.8255 -1.8255 -1.6164 -1.6164 -1.4815 -1.4815 -1.4678 -1.4678 -0.2150 -0.2150 -0.0879 -0.0879 0.1131 0.1131 0.1771 0.1771 0.2709 0.2709 0.3233 0.3233 0.3945 0.3945 0.4348 0.4348 0.5194 0.5194 0.5386 0.5386 5.2410 5.2410 5.2476 5.2476 5.5291 5.5291 5.8335 5.8335 5.9395 5.9395 6.0872 6.0872 6.1218 6.1218 6.1930 6.1930 6.4245 6.4245 6.5536 6.5536 6.6599 6.6599 6.7432 6.7432 6.8464 6.8464 6.8736 6.8736 6.9547 6.9547 7.0531 7.0531 7.1146 7.1146 7.1639 7.1639 7.2246 7.2246 7.3679 7.3679 7.5823 7.5823 7.7582 7.7582 7.9476 7.9476 8.0182 8.0182 8.1574 8.1574 8.2021 8.2021 8.3263 8.3263 8.3343 8.3343 8.3891 8.3891 8.4012 8.4012 8.5786 8.5786 8.5909 8.5909 8.6463 8.6463 8.6597 8.6597 8.8548 8.8548 8.9130 8.9130 8.9193 8.9193 8.9504 8.9504 9.0097 9.0097 9.1408 9.1408 9.2074 9.2074 9.2160 9.2160 9.2786 9.2786 9.4692 9.4692 9.5534 9.5534 12.9509 12.9509 13.0434 13.0434 13.5136 13.5136 13.6856 13.6856 13.8741 13.8741 13.9871 13.9871 14.2489 14.2489 14.3436 14.3436 14.4466 14.4466 14.5041 14.5041 14.5910 14.5910 14.6932 14.6932 15.7800 15.7800 16.0648 16.0648 16.3600 16.3600 16.4685 16.4685 16.5900 16.5900 16.6136 16.6136 16.9235 16.9235 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2000 0.3464 0.1639 ( 12975 PWs) bands (ev): -44.8065 -44.8065 -44.8055 -44.8055 -44.1813 -44.1813 -44.1812 -44.1812 -22.4589 -22.4589 -22.4433 -22.4433 -21.9396 -21.9396 -21.9388 -21.9388 -20.4163 -20.4163 -20.4021 -20.4021 -20.3781 -20.3781 -20.3621 -20.3621 -19.9649 -19.9649 -19.9630 -19.9630 -19.8494 -19.8494 -19.8449 -19.8449 -15.3771 -15.3771 -15.2764 -15.2764 -14.9669 -14.9669 -14.8702 -14.8702 -14.8639 -14.8639 -7.1168 -7.1168 -7.0621 -7.0621 -6.8471 -6.8471 -6.6470 -6.6470 -6.5877 -6.5877 -6.5518 -6.5518 -6.3005 -6.3005 -6.2441 -6.2441 -6.1796 -6.1796 -6.1108 -6.1108 -6.0092 -6.0092 -5.9799 -5.9799 -5.9123 -5.9123 -5.8437 -5.8437 -5.7917 -5.7917 -2.0353 -2.0353 -1.8212 -1.8212 -1.6227 -1.6227 -1.4818 -1.4818 -1.4648 -1.4648 -0.2174 -0.2174 -0.0845 -0.0845 0.1147 0.1147 0.1771 0.1771 0.2474 0.2474 0.3308 0.3308 0.4063 0.4063 0.4399 0.4399 0.5105 0.5105 0.5455 0.5455 5.2376 5.2376 5.2573 5.2573 5.5061 5.5061 5.9056 5.9056 5.9362 5.9362 6.0361 6.0361 6.1484 6.1484 6.1997 6.1997 6.4496 6.4496 6.5446 6.5446 6.7077 6.7077 6.7555 6.7555 6.8010 6.8010 6.8466 6.8466 6.8790 6.8790 6.9707 6.9707 7.0319 7.0319 7.2099 7.2099 7.3510 7.3510 7.4257 7.4257 7.5250 7.5250 7.8536 7.8536 7.9205 7.9205 8.0022 8.0022 8.1048 8.1048 8.2070 8.2070 8.2671 8.2671 8.2943 8.2943 8.3824 8.3824 8.4921 8.4921 8.5514 8.5514 8.5947 8.5947 8.6966 8.6966 8.7084 8.7084 8.8126 8.8126 8.8665 8.8665 8.9499 8.9499 8.9722 8.9722 9.0641 9.0641 9.1120 9.1120 9.1688 9.1688 9.2548 9.2548 9.2740 9.2740 9.4727 9.4727 9.5320 9.5320 12.9371 12.9371 13.0564 13.0564 13.5316 13.5316 13.7094 13.7094 13.8401 13.8401 13.9745 13.9745 14.2802 14.2802 14.3389 14.3389 14.4041 14.4041 14.5148 14.5148 14.6075 14.6075 14.6810 14.6810 15.8304 15.8304 16.0444 16.0444 16.2802 16.2802 16.4308 16.4308 16.5108 16.5108 16.7054 16.7054 16.8370 16.8370 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2000 0.5774-0.0000 ( 12998 PWs) bands (ev): -44.8063 -44.8063 -44.8058 -44.8058 -44.1814 -44.1814 -44.1813 -44.1813 -22.4541 -22.4541 -22.4483 -22.4483 -21.9399 -21.9399 -21.9391 -21.9391 -20.4158 -20.4158 -20.4004 -20.4004 -20.3800 -20.3800 -20.3627 -20.3627 -19.9656 -19.9656 -19.9633 -19.9633 -19.8495 -19.8495 -19.8449 -19.8449 -15.3438 -15.3438 -15.3061 -15.3061 -14.9544 -14.9544 -14.8696 -14.8696 -14.8676 -14.8676 -7.1417 -7.1417 -6.9551 -6.9551 -6.9306 -6.9306 -6.8086 -6.8086 -6.5913 -6.5913 -6.5327 -6.5327 -6.3365 -6.3365 -6.2186 -6.2186 -6.1602 -6.1602 -6.1288 -6.1288 -6.0169 -6.0169 -5.9909 -5.9909 -5.8884 -5.8884 -5.8488 -5.8488 -5.8102 -5.8102 -1.9363 -1.9363 -1.8465 -1.8465 -1.5412 -1.5412 -1.4630 -1.4630 -1.4331 -1.4331 -0.1497 -0.1497 0.0429 0.0429 0.1410 0.1410 0.2705 0.2705 0.3236 0.3236 0.3997 0.3997 0.4258 0.4258 0.4765 0.4765 0.5383 0.5383 0.5590 0.5590 5.2327 5.2327 5.3147 5.3147 5.3881 5.3881 5.7468 5.7468 5.9414 5.9414 5.9889 5.9889 6.0745 6.0745 6.1369 6.1369 6.3632 6.3632 6.4687 6.4687 6.5130 6.5130 6.6589 6.6589 6.7396 6.7396 6.7805 6.7805 6.8228 6.8228 6.9490 6.9490 7.0265 7.0265 7.2166 7.2166 7.2398 7.2398 7.2642 7.2642 7.7994 7.7994 7.8182 7.8182 7.9254 7.9254 7.9595 7.9595 8.0702 8.0702 8.1914 8.1914 8.2931 8.2931 8.3618 8.3618 8.3883 8.3883 8.4515 8.4515 8.4742 8.4742 8.5601 8.5601 8.6243 8.6243 8.7212 8.7212 8.7669 8.7669 8.7896 8.7896 8.8443 8.8443 8.9414 8.9414 8.9875 8.9875 9.0512 9.0512 9.1035 9.1035 9.1421 9.1421 9.3155 9.3155 9.3328 9.3328 9.5043 9.5043 13.0361 13.0361 13.5368 13.5368 13.6148 13.6148 13.7667 13.7667 13.8653 13.8653 13.9411 13.9411 14.1468 14.1468 14.2701 14.2701 14.3839 14.3839 14.4626 14.4626 14.6116 14.6116 14.6980 14.6980 15.8825 15.8825 16.2606 16.2606 16.4984 16.4984 16.6342 16.6342 16.8521 16.8521 16.9198 16.9198 17.0277 17.0277 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2000 0.5774 0.1639 ( 13021 PWs) bands (ev): -44.8063 -44.8063 -44.8059 -44.8059 -44.1815 -44.1815 -44.1813 -44.1813 -22.4541 -22.4541 -22.4483 -22.4483 -21.9399 -21.9399 -21.9391 -21.9391 -20.4158 -20.4158 -20.4004 -20.4004 -20.3800 -20.3800 -20.3627 -20.3627 -19.9656 -19.9656 -19.9633 -19.9633 -19.8495 -19.8495 -19.8450 -19.8450 -15.3438 -15.3438 -15.3060 -15.3060 -14.9544 -14.9544 -14.8701 -14.8701 -14.8671 -14.8671 -7.1448 -7.1448 -6.9579 -6.9579 -6.9041 -6.9041 -6.8369 -6.8369 -6.5786 -6.5786 -6.5244 -6.5244 -6.3274 -6.3274 -6.2279 -6.2279 -6.1886 -6.1886 -6.1387 -6.1387 -6.0182 -6.0182 -5.9617 -5.9617 -5.9175 -5.9175 -5.8364 -5.8364 -5.7958 -5.7958 -1.9360 -1.9360 -1.8472 -1.8472 -1.5407 -1.5407 -1.4655 -1.4655 -1.4319 -1.4319 -0.1474 -0.1474 0.0427 0.0427 0.1418 0.1418 0.2688 0.2688 0.3236 0.3236 0.3843 0.3843 0.4353 0.4353 0.4821 0.4821 0.5369 0.5369 0.5594 0.5594 5.2321 5.2321 5.3244 5.3244 5.3814 5.3814 5.7430 5.7430 5.9336 5.9336 5.9826 5.9826 6.0929 6.0929 6.2009 6.2009 6.3612 6.3612 6.4923 6.4923 6.5320 6.5320 6.6303 6.6303 6.7139 6.7139 6.7622 6.7622 6.8427 6.8427 6.9276 6.9276 6.9886 6.9886 7.1802 7.1802 7.2276 7.2276 7.3516 7.3516 7.6402 7.6402 7.7475 7.7475 7.9356 7.9356 8.0647 8.0647 8.1175 8.1175 8.1678 8.1678 8.2450 8.2450 8.3626 8.3626 8.4084 8.4084 8.4502 8.4502 8.5158 8.5158 8.5752 8.5752 8.6560 8.6560 8.7583 8.7583 8.7883 8.7883 8.8109 8.8109 8.8709 8.8709 8.8998 8.8998 8.9683 8.9683 8.9877 8.9877 9.0844 9.0844 9.2231 9.2231 9.2761 9.2761 9.3285 9.3285 9.5022 9.5022 13.0382 13.0382 13.5331 13.5331 13.6155 13.6155 13.7852 13.7852 13.8756 13.8756 13.9506 13.9506 14.1496 14.1496 14.2492 14.2492 14.3733 14.3733 14.4543 14.4543 14.5922 14.5922 14.7126 14.7126 15.9352 15.9352 16.3573 16.3573 16.4278 16.4278 16.5949 16.5949 16.6866 16.6866 16.9715 16.9715 17.0725 17.0725 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2309-0.1639 ( 12985 PWs) bands (ev): -44.8068 -44.8068 -44.8052 -44.8052 -44.1813 -44.1813 -44.1813 -44.1813 -22.4630 -22.4630 -22.4390 -22.4390 -21.9392 -21.9392 -21.9383 -21.9383 -20.4177 -20.4177 -20.4033 -20.4033 -20.3771 -20.3771 -20.3601 -20.3601 -19.9639 -19.9639 -19.9622 -19.9622 -19.8494 -19.8494 -19.8447 -19.8447 -15.4081 -15.4081 -15.2518 -15.2518 -14.9858 -14.9858 -14.8739 -14.8739 -14.8562 -14.8562 -7.1213 -7.1213 -6.9940 -6.9940 -6.7215 -6.7215 -6.7005 -6.7005 -6.5794 -6.5794 -6.4931 -6.4931 -6.3400 -6.3400 -6.2209 -6.2209 -6.1421 -6.1421 -6.1015 -6.1015 -6.0075 -6.0075 -5.9687 -5.9687 -5.8987 -5.8987 -5.8338 -5.8338 -5.7702 -5.7702 -2.1473 -2.1473 -1.8396 -1.8396 -1.7317 -1.7317 -1.5245 -1.5245 -1.5182 -1.5182 -0.3241 -0.3241 -0.2382 -0.2382 -0.0500 -0.0500 0.0844 0.0844 0.1477 0.1477 0.2446 0.2446 0.3367 0.3367 0.3912 0.3912 0.4843 0.4843 0.5255 0.5255 5.2176 5.2176 5.2821 5.2821 5.6414 5.6414 6.0423 6.0423 6.1017 6.1017 6.1389 6.1389 6.1874 6.1874 6.3439 6.3439 6.4617 6.4617 6.6214 6.6214 6.6764 6.6764 6.7540 6.7540 6.8651 6.8651 6.9654 6.9654 7.0619 7.0619 7.1669 7.1669 7.2173 7.2173 7.2917 7.2917 7.3894 7.3894 7.4339 7.4339 7.8028 7.8028 7.8331 7.8331 7.9327 7.9327 7.9670 7.9670 8.0308 8.0308 8.1056 8.1056 8.3349 8.3349 8.3664 8.3664 8.5145 8.5145 8.5295 8.5295 8.5891 8.5891 8.6164 8.6164 8.6915 8.6915 8.8494 8.8494 8.8976 8.8976 8.9419 8.9419 8.9929 8.9929 9.0917 9.0917 9.2171 9.2171 9.2422 9.2422 9.3014 9.3014 9.3114 9.3114 9.4721 9.4721 9.5047 9.5047 9.6437 9.6437 12.6392 12.6392 12.8902 12.8902 13.0356 13.0356 13.6022 13.6022 13.7529 13.7529 13.8351 13.8351 14.3186 14.3186 14.4255 14.4255 14.5075 14.5075 14.5809 14.5809 14.6395 14.6395 14.7182 14.7182 15.6393 15.6393 15.6730 15.6730 15.9000 15.9000 15.9363 15.9363 16.4847 16.4847 16.4991 16.4991 16.6423 16.6423 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4619-0.1639 ( 13027 PWs) bands (ev): -44.8066 -44.8066 -44.8057 -44.8057 -44.1815 -44.1815 -44.1814 -44.1814 -22.4575 -22.4575 -22.4448 -22.4448 -21.9398 -21.9398 -21.9390 -21.9390 -20.4161 -20.4161 -20.4019 -20.4019 -20.3775 -20.3775 -20.3632 -20.3632 -19.9650 -19.9650 -19.9632 -19.9632 -19.8494 -19.8494 -19.8449 -19.8449 -15.3670 -15.3670 -15.2851 -15.2851 -14.9616 -14.9616 -14.8700 -14.8700 -14.8658 -14.8658 -7.2122 -7.2122 -6.9487 -6.9487 -6.8404 -6.8404 -6.6883 -6.6883 -6.6600 -6.6600 -6.4887 -6.4887 -6.3009 -6.3009 -6.2478 -6.2478 -6.1716 -6.1716 -6.1416 -6.1416 -6.0116 -6.0116 -5.9847 -5.9847 -5.9353 -5.9353 -5.8310 -5.8310 -5.7889 -5.7889 -2.0059 -2.0059 -1.8256 -1.8256 -1.5891 -1.5891 -1.4853 -1.4853 -1.4506 -1.4506 -0.2143 -0.2143 -0.0063 -0.0063 0.1319 0.1319 0.1862 0.1862 0.2810 0.2810 0.3662 0.3662 0.3889 0.3889 0.4428 0.4428 0.5495 0.5495 0.5792 0.5792 5.2538 5.2538 5.2925 5.2925 5.4237 5.4237 5.6624 5.6624 5.9521 5.9521 6.0232 6.0232 6.0820 6.0820 6.2936 6.2936 6.4445 6.4445 6.5184 6.5184 6.6027 6.6027 6.7450 6.7450 6.7908 6.7908 6.8833 6.8833 6.9514 6.9514 7.0266 7.0266 7.0768 7.0768 7.1306 7.1306 7.2126 7.2126 7.4741 7.4741 7.6980 7.6980 7.7860 7.7860 7.8221 7.8221 7.8450 7.8450 7.9542 7.9542 8.0515 8.0515 8.1148 8.1148 8.3903 8.3903 8.4837 8.4837 8.5685 8.5685 8.5755 8.5755 8.6761 8.6761 8.7089 8.7089 8.7896 8.7896 8.8741 8.8741 8.8842 8.8842 8.9071 8.9071 8.9569 8.9569 9.0170 9.0170 9.0671 9.0671 9.1267 9.1267 9.2174 9.2174 9.2461 9.2461 9.3404 9.3404 9.5993 9.5993 12.7409 12.7409 13.4666 13.4666 13.6307 13.6307 13.6707 13.6707 13.8890 13.8890 14.0308 14.0308 14.1557 14.1557 14.2513 14.2513 14.4099 14.4099 14.4968 14.4968 14.6146 14.6146 14.7178 14.7178 16.0050 16.0050 16.0352 16.0352 16.3975 16.3975 16.5304 16.5304 16.5990 16.5990 16.6947 16.6947 16.8402 16.8402 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 11.2934 ev ! total energy = -1275.28874511 Ry Harris-Foulkes estimate = -1275.28874511 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -325.91012592 Ry hartree contribution = 278.78875737 Ry xc contribution = -288.82535153 Ry ewald contribution = -939.34202503 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file Ba5Nb4O15.save init_run : 11.91s CPU 8.09s WALL ( 1 calls) electrons : 709.02s CPU 556.45s WALL ( 1 calls) Called by init_run: wfcinit : 9.52s CPU 6.64s WALL ( 1 calls) potinit : 0.36s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 565.34s CPU 479.05s WALL ( 22 calls) sum_band : 123.75s CPU 65.44s WALL ( 22 calls) v_of_rho : 0.45s CPU 0.24s WALL ( 23 calls) v_h : 0.04s CPU 0.02s WALL ( 23 calls) v_xc : 0.42s CPU 0.22s WALL ( 23 calls) newd : 19.26s CPU 11.63s WALL ( 23 calls) mix_rho : 0.45s CPU 0.23s WALL ( 22 calls) Called by c_bands: init_us_2 : 2.05s CPU 1.11s WALL ( 540 calls) cegterg : 540.24s CPU 465.76s WALL ( 264 calls) Called by sum_band: sum_band:bec : 13.02s CPU 6.59s WALL ( 264 calls) addusdens : 10.42s CPU 6.95s WALL ( 22 calls) Called by *egterg: h_psi : 278.07s CPU 203.06s WALL ( 1372 calls) s_psi : 32.84s CPU 32.74s WALL ( 1372 calls) g_psi : 0.42s CPU 0.52s WALL ( 1096 calls) cdiaghg : 162.86s CPU 165.26s WALL ( 1360 calls) cegterg:over : 25.95s CPU 25.88s WALL ( 1096 calls) cegterg:upda : 20.72s CPU 20.82s WALL ( 1096 calls) cegterg:last : 8.62s CPU 8.64s WALL ( 268 calls) cdiaghg:chol : 10.99s CPU 11.23s WALL ( 1360 calls) cdiaghg:inve : 8.29s CPU 8.58s WALL ( 1360 calls) cdiaghg:para : 16.69s CPU 16.82s WALL ( 2720 calls) Called by h_psi: h_psi:vloc : 212.18s CPU 141.41s WALL ( 1372 calls) h_psi:vnl : 63.88s CPU 60.13s WALL ( 1372 calls) add_vuspsi : 29.82s CPU 29.50s WALL ( 1372 calls) General routines calbec : 62.56s CPU 45.18s WALL ( 1636 calls) fft : 1.51s CPU 0.79s WALL ( 697 calls) ffts : 0.25s CPU 0.14s WALL ( 180 calls) fftw : 259.55s CPU 162.54s WALL ( 772432 calls) interpolate : 0.44s CPU 0.25s WALL ( 180 calls) Parallel routines fft_scatter : 91.56s CPU 63.56s WALL ( 773309 calls) PWSCF : 12m 8.83s CPU 9m34.30s WALL This run was terminated on: 0:32:36 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=