Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 9:49 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 36 processors 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 k-point group (pool) 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 44 26 7 2628 1190 185 Max 45 27 8 2637 1209 194 Sum 1605 949 277 94765 43241 6849 bravais-lattice index = 14 lattice parameter (alat) = 7.8783 a.u. unit-cell volume = 961.3073 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 98.00 number of Kohn-Sham states= 118 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)= 7.878268 celldm(2)= 1.000000 celldm(3)= 1.965939 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.965939 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.508663 ) 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) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1695543), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1695543), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1695543), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1695543), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1695543), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1695543), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1695543), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1695543), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1695543), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1695543), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 94765 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 43241 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 334, 118) NL pseudopotentials 0.65 Mb ( 167, 255) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2630) G-vector shells 0.01 Mb ( 1272) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 334, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.92 Mb ( 255, 2, 118) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 97.97765, renormalised to 98.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 58.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 9.9 secs total energy = -729.04104140 Ry Harris-Foulkes estimate = -731.06184440 Ry estimated scf accuracy < 2.66609632 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 4.5 total cpu time spent up to now is 19.5 secs total energy = -728.52935226 Ry Harris-Foulkes estimate = -732.26139468 Ry estimated scf accuracy < 10.05828838 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 4.8 total cpu time spent up to now is 27.9 secs total energy = -730.47027029 Ry Harris-Foulkes estimate = -730.65165480 Ry estimated scf accuracy < 0.47246307 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-04, avg # of iterations = 5.9 total cpu time spent up to now is 35.9 secs total energy = -730.50188985 Ry Harris-Foulkes estimate = -730.58651367 Ry estimated scf accuracy < 0.33756891 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 3.2 total cpu time spent up to now is 41.2 secs total energy = -730.53635398 Ry Harris-Foulkes estimate = -730.55214108 Ry estimated scf accuracy < 0.05489628 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-05, avg # of iterations = 6.8 total cpu time spent up to now is 49.5 secs total energy = -730.54244539 Ry Harris-Foulkes estimate = -730.54788708 Ry estimated scf accuracy < 0.01419256 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 6.7 total cpu time spent up to now is 57.4 secs total energy = -730.54530433 Ry Harris-Foulkes estimate = -730.54568847 Ry estimated scf accuracy < 0.00109141 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 7.3 total cpu time spent up to now is 66.8 secs total energy = -730.54550730 Ry Harris-Foulkes estimate = -730.54559556 Ry estimated scf accuracy < 0.00020490 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 4.0 total cpu time spent up to now is 73.2 secs total energy = -730.54555175 Ry Harris-Foulkes estimate = -730.54556964 Ry estimated scf accuracy < 0.00004564 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-08, avg # of iterations = 3.9 total cpu time spent up to now is 79.4 secs total energy = -730.54556128 Ry Harris-Foulkes estimate = -730.54556187 Ry estimated scf accuracy < 0.00000155 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 4.2 total cpu time spent up to now is 87.7 secs total energy = -730.54556216 Ry Harris-Foulkes estimate = -730.54556228 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-10, avg # of iterations = 4.0 total cpu time spent up to now is 93.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5411 PWs) bands (ev): -40.6132 -40.6132 -40.5998 -40.5998 -40.1022 -40.1022 -39.9554 -39.9554 -18.2862 -18.2862 -18.2588 -18.2588 -17.9209 -17.9209 -17.6158 -17.6158 -16.2899 -16.2899 -16.2668 -16.2668 -16.1419 -16.1419 -16.0972 -16.0972 -15.9648 -15.9648 -15.8635 -15.8635 -15.3200 -15.3200 -15.0263 -15.0263 -12.7293 -12.7293 -5.7730 -5.7730 -4.9887 -4.9887 -4.7472 -4.7472 -4.7387 -4.7387 -4.3308 -4.3308 -3.6641 -3.6641 0.7394 0.7394 2.6736 2.6736 2.7616 2.7616 8.7072 8.7072 9.0748 9.0748 9.1683 9.1683 9.2671 9.2671 9.3409 9.3409 9.5750 9.5750 9.6020 9.6020 9.6342 9.6342 10.1253 10.1253 10.2585 10.2585 10.6731 10.6731 10.6950 10.6950 10.7463 10.7463 10.7593 10.7593 10.8303 10.8303 10.9936 10.9936 11.0023 11.0023 11.2485 11.2485 11.3242 11.3242 12.1360 12.1360 12.9865 12.9865 13.0002 13.0002 14.7991 14.7991 15.1583 15.1583 15.8553 15.8553 15.9042 15.9042 16.5700 16.5700 16.6061 16.6061 17.4211 17.4211 17.6780 17.6780 17.7196 17.7196 18.0369 18.0369 18.4031 18.4161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1696 ( 5426 PWs) bands (ev): -40.6127 -40.6127 -40.6005 -40.6005 -40.1024 -40.1024 -39.9552 -39.9552 -18.2982 -18.2982 -18.2466 -18.2466 -17.9209 -17.9209 -17.6158 -17.6158 -16.2879 -16.2879 -16.2690 -16.2690 -16.1810 -16.1810 -16.0426 -16.0426 -15.9743 -15.9743 -15.8634 -15.8634 -15.3275 -15.3275 -15.0263 -15.0263 -12.7278 -12.7278 -5.7780 -5.7780 -5.0861 -5.0861 -4.7372 -4.7372 -4.6264 -4.6264 -4.3422 -4.3422 -3.6587 -3.6587 0.7289 0.7289 2.6732 2.6732 2.7313 2.7313 8.8807 8.8807 9.0326 9.0326 9.2618 9.2618 9.3743 9.3743 9.4177 9.4177 9.5406 9.5406 9.5560 9.5560 9.5761 9.5761 10.1572 10.1572 10.2332 10.2332 10.4425 10.4425 10.4561 10.4561 10.5021 10.5021 10.6597 10.6597 10.8621 10.8621 10.9370 10.9370 11.1286 11.1286 11.2000 11.2000 11.5346 11.5346 12.1415 12.1415 13.5708 13.5708 13.5775 13.5775 14.6630 14.6630 15.0031 15.0031 15.0469 15.0469 15.3085 15.3085 16.7095 16.7095 16.7592 16.7592 17.3981 17.3981 17.4931 17.4932 17.9670 17.9670 18.1425 18.1425 18.1747 18.1747 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 0.8774 0.8774 0.0000 0.0000 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 0.1667-0.0000 ( 5393 PWs) bands (ev): -40.6110 -40.6110 -40.5992 -40.5992 -40.0931 -40.0931 -39.9657 -39.9657 -18.2912 -18.2912 -18.2725 -18.2725 -17.9063 -17.9063 -17.6408 -17.6408 -16.3269 -16.3269 -16.2891 -16.2891 -16.1374 -16.1374 -16.1211 -16.1211 -15.9301 -15.9301 -15.8405 -15.8405 -15.3246 -15.3246 -15.0717 -15.0717 -12.7152 -12.7152 -5.5811 -5.5811 -4.9355 -4.9355 -4.6394 -4.6394 -4.6362 -4.6362 -4.2430 -4.2430 -3.6916 -3.6916 0.7427 0.7427 2.6814 2.6814 2.7419 2.7419 8.4811 8.4811 8.7717 8.7717 8.9720 8.9720 9.0572 9.0572 9.1935 9.1935 9.2787 9.2787 9.4324 9.4324 9.4803 9.4803 9.6368 9.6368 10.0772 10.0772 10.4813 10.4813 10.5361 10.5361 10.5660 10.5660 10.6553 10.6553 10.6996 10.6996 10.8957 10.8957 10.9477 10.9477 11.0753 11.0753 11.3204 11.3204 12.6637 12.6637 13.0816 13.0816 13.4576 13.4576 15.3069 15.3069 15.5722 15.5722 15.7485 15.7485 15.9639 15.9639 16.4135 16.4135 16.8759 16.8759 17.6919 17.6919 17.7760 17.7760 17.9764 17.9764 18.1681 18.1681 18.4568 18.4569 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 0.8896 0.8896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1696 ( 5403 PWs) bands (ev): -40.6103 -40.6103 -40.6000 -40.6000 -40.0933 -40.0933 -39.9656 -39.9656 -18.3020 -18.3020 -18.2619 -18.2619 -17.9061 -17.9061 -17.6406 -17.6406 -16.3275 -16.3275 -16.2884 -16.2884 -16.1772 -16.1772 -16.0756 -16.0756 -15.9337 -15.9337 -15.8385 -15.8385 -15.3304 -15.3304 -15.0712 -15.0712 -12.7142 -12.7142 -5.5857 -5.5857 -4.9934 -4.9934 -4.6457 -4.6457 -4.5629 -4.5629 -4.2437 -4.2437 -3.6846 -3.6846 0.7349 0.7349 2.6841 2.6841 2.7177 2.7177 8.7179 8.7179 8.8167 8.8167 8.9680 8.9680 9.0407 9.0407 9.1985 9.1985 9.3036 9.3036 9.3652 9.3652 9.5046 9.5046 9.6034 9.6034 9.9942 9.9942 10.0977 10.0977 10.3016 10.3016 10.3688 10.3688 10.6773 10.6773 10.7365 10.7365 10.8581 10.8581 10.9427 10.9427 11.2361 11.2361 11.7918 11.7918 12.6373 12.6373 13.6459 13.6459 13.7893 13.7893 15.0298 15.0298 15.1091 15.1091 15.2384 15.2384 15.7826 15.7826 16.5537 16.5537 16.8571 16.8571 17.3071 17.3071 17.8243 17.8243 18.3837 18.3837 18.4369 18.4369 18.5548 18.5548 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 5404 PWs) bands (ev): -40.6070 -40.6070 -40.5982 -40.5982 -40.0679 -40.0679 -39.9941 -39.9941 -18.3095 -18.3095 -18.2929 -18.2929 -17.8619 -17.8619 -17.7069 -17.7069 -16.3860 -16.3860 -16.3284 -16.3284 -16.1432 -16.1432 -16.1412 -16.1412 -15.9002 -15.9002 -15.7821 -15.7821 -15.3209 -15.3209 -15.1754 -15.1754 -12.6870 -12.6870 -5.1775 -5.1775 -4.9411 -4.9411 -4.5169 -4.5169 -4.2868 -4.2868 -3.9639 -3.9639 -3.7414 -3.7414 0.7487 0.7487 2.6685 2.6685 2.7375 2.7375 7.7921 7.7921 8.0133 8.0133 8.0340 8.0340 8.4043 8.4043 8.6527 8.6527 9.1302 9.1302 9.1728 9.1728 9.2043 9.2043 9.2410 9.2410 9.8225 9.8225 10.2189 10.2189 10.2362 10.2362 10.3191 10.3191 10.3453 10.3453 10.5292 10.5292 10.8197 10.8197 10.9607 10.9607 11.1404 11.1404 12.0495 12.0495 13.2937 13.2937 13.6335 13.6335 14.4141 14.4141 15.3921 15.3921 15.8846 15.8846 16.0243 16.0243 16.2869 16.2869 16.6608 16.6608 16.8059 16.8059 17.5692 17.5692 18.0666 18.0666 18.0932 18.0932 18.3838 18.3838 18.5027 18.5027 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 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1696 ( 5386 PWs) bands (ev): -40.6060 -40.6060 -40.5990 -40.5990 -40.0679 -40.0679 -39.9939 -39.9939 -18.3109 -18.3109 -18.2920 -18.2920 -17.8614 -17.8614 -17.7063 -17.7063 -16.3874 -16.3874 -16.3256 -16.3256 -16.1822 -16.1822 -16.0973 -16.0973 -15.9107 -15.9107 -15.7777 -15.7777 -15.3231 -15.3231 -15.1743 -15.1743 -12.6867 -12.6867 -5.1791 -5.1791 -4.9155 -4.9155 -4.5536 -4.5536 -4.3252 -4.3252 -3.9200 -3.9200 -3.7289 -3.7289 0.7463 0.7463 2.6684 2.6684 2.7339 2.7339 7.7826 7.7826 8.0424 8.0424 8.3403 8.3403 8.3934 8.3934 8.6291 8.6291 8.8886 8.8886 9.0627 9.0627 9.2385 9.2385 9.4313 9.4313 9.4694 9.4694 9.8223 9.8223 10.1015 10.1015 10.3531 10.3531 10.4108 10.4108 10.6605 10.6605 10.6794 10.6794 11.0692 11.0692 11.4594 11.4594 12.4608 12.4608 13.4101 13.4101 13.9479 13.9479 14.3606 14.3606 15.1236 15.1236 15.3395 15.3395 16.1656 16.1656 16.2409 16.2409 16.5911 16.5911 16.6429 16.6429 17.6752 17.6752 17.9372 17.9372 18.1140 18.1140 18.4357 18.4357 18.8283 18.8284 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 0.4239 0.4239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 5382 PWs) bands (ev): -40.6047 -40.6047 -40.5977 -40.5977 -40.0351 -40.0351 -40.0281 -40.0281 -18.3233 -18.3233 -18.2988 -18.2988 -17.7960 -17.7960 -17.7839 -17.7839 -16.4088 -16.4088 -16.3490 -16.3490 -16.1474 -16.1474 -16.1472 -16.1472 -15.8915 -15.8915 -15.7519 -15.7519 -15.2749 -15.2749 -15.2719 -15.2719 -12.6729 -12.6729 -4.9774 -4.9774 -4.9450 -4.9450 -4.4808 -4.4808 -4.0826 -4.0826 -3.8050 -3.8050 -3.7462 -3.7462 0.7517 0.7517 2.6507 2.6507 2.7502 2.7502 7.2387 7.2387 7.5208 7.5208 7.8373 7.8373 7.8445 7.8445 8.4354 8.4354 9.0524 9.0524 9.0939 9.0939 9.1556 9.1556 9.3224 9.3224 9.6879 9.6879 10.1170 10.1170 10.1373 10.1373 10.1776 10.1776 10.2517 10.2517 10.4028 10.4028 10.7342 10.7342 10.9904 10.9904 11.2895 11.2895 12.6047 12.6047 13.4244 13.4244 14.1802 14.1802 14.9278 14.9278 15.0614 15.0614 15.8100 15.8100 16.0969 16.0969 16.3460 16.3460 16.7698 16.7698 16.9649 16.9649 17.4105 17.4105 17.9007 17.9007 18.2670 18.2670 18.5199 18.5410 18.5410 18.6641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1696 ( 5390 PWs) bands (ev): -40.6040 -40.6040 -40.5986 -40.5986 -40.0352 -40.0352 -40.0281 -40.0281 -18.3176 -18.3176 -18.3054 -18.3054 -17.7960 -17.7960 -17.7824 -17.7824 -16.4106 -16.4106 -16.3455 -16.3455 -16.1864 -16.1864 -16.1018 -16.1018 -15.9061 -15.9061 -15.7476 -15.7476 -15.2749 -15.2749 -15.2705 -15.2705 -12.6729 -12.6729 -4.9470 -4.9470 -4.9203 -4.9203 -4.5575 -4.5575 -4.1354 -4.1354 -3.7575 -3.7575 -3.7170 -3.7170 0.7518 0.7518 2.6537 2.6537 2.7519 2.7519 7.2339 7.2339 7.5407 7.5407 7.8320 7.8320 8.1416 8.1416 8.4168 8.4168 8.8175 8.8175 8.9496 8.9496 9.2564 9.2564 9.2890 9.2890 9.4064 9.4064 9.6786 9.6786 10.0315 10.0315 10.2277 10.2277 10.5267 10.5267 10.5591 10.5591 10.6381 10.6381 11.1201 11.1201 11.5085 11.5085 13.0121 13.0121 13.6494 13.6494 14.2462 14.2462 14.6993 14.6993 14.8329 14.8329 15.9446 15.9446 16.1039 16.1039 16.3196 16.3196 16.4599 16.4599 16.7667 16.7667 17.4022 17.4022 17.9907 17.9907 18.3527 18.3527 18.3797 18.3797 18.7341 18.7341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 5392 PWs) bands (ev): -40.6090 -40.6090 -40.5987 -40.5987 -40.0853 -40.0853 -39.9748 -39.9748 -18.2989 -18.2989 -18.2826 -18.2826 -17.9068 -17.9068 -17.6604 -17.6604 -16.3738 -16.3738 -16.3111 -16.3111 -16.1361 -16.1361 -16.1211 -16.1211 -15.9288 -15.9288 -15.7946 -15.7946 -15.3424 -15.3424 -15.0871 -15.0871 -12.7023 -12.7023 -5.3939 -5.3939 -4.8028 -4.8028 -4.6072 -4.6072 -4.5045 -4.5045 -4.1864 -4.1864 -3.7052 -3.7052 0.7243 0.7243 2.6214 2.6214 2.7437 2.7437 8.4117 8.4117 8.4453 8.4453 8.7920 8.7920 8.8559 8.8559 8.9113 8.9113 9.1206 9.1206 9.1838 9.1838 9.4341 9.4341 9.5316 9.5316 9.6363 9.6363 10.0644 10.0644 10.3177 10.3177 10.3575 10.3575 10.5285 10.5285 10.6580 10.6580 10.7749 10.7749 10.8919 10.8919 11.1174 11.1174 11.5743 11.5743 13.0554 13.0554 13.3241 13.3241 13.7240 13.7240 15.4748 15.4748 15.7162 15.7162 15.8251 15.8251 16.2391 16.2391 16.6351 16.6351 16.8150 16.8150 17.4012 17.4012 18.1233 18.1233 18.3012 18.3012 18.3810 18.3810 18.3880 18.3880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1696 ( 5403 PWs) bands (ev): -40.6082 -40.6082 -40.5996 -40.5996 -40.0855 -40.0855 -39.9747 -39.9747 -18.3064 -18.3064 -18.2754 -18.2754 -17.9066 -17.9066 -17.6600 -17.6600 -16.3759 -16.3759 -16.3092 -16.3092 -16.1672 -16.1672 -16.0867 -16.0867 -15.9315 -15.9315 -15.7929 -15.7929 -15.3459 -15.3459 -15.0868 -15.0868 -12.7016 -12.7016 -5.3981 -5.3981 -4.8560 -4.8560 -4.5907 -4.5907 -4.4458 -4.4458 -4.2059 -4.2059 -3.6962 -3.6962 0.7201 0.7201 2.6192 2.6192 2.7351 2.7351 8.4633 8.4633 8.6558 8.6558 8.8021 8.8021 8.8676 8.8676 8.9865 8.9865 9.0426 9.0426 9.1837 9.1837 9.3087 9.3087 9.5120 9.5120 9.5901 9.5901 9.8658 9.8658 9.9124 9.9124 10.1627 10.1627 10.4881 10.4881 10.6317 10.6317 10.9574 10.9574 11.1184 11.1184 11.1620 11.1620 11.9952 11.9952 13.0619 13.0619 13.6913 13.6913 14.0293 14.0293 14.9951 14.9951 15.2959 15.2959 15.6150 15.6150 16.1313 16.1313 16.6033 16.6033 16.9208 16.9208 17.2376 17.2376 17.8759 17.8759 18.6261 18.6261 18.8128 18.8128 19.0214 19.0214 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 0.9478 0.9478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 5401 PWs) bands (ev): -40.6052 -40.6052 -40.5978 -40.5978 -40.0636 -40.0636 -39.9993 -39.9993 -18.3228 -18.3228 -18.2954 -18.2954 -17.9026 -17.9026 -17.7055 -17.7055 -16.4524 -16.4524 -16.3457 -16.3457 -16.1459 -16.1459 -16.1140 -16.1140 -15.9228 -15.9228 -15.7233 -15.7233 -15.3683 -15.3683 -15.1247 -15.1247 -12.6764 -12.6764 -4.9980 -4.9980 -4.7581 -4.7581 -4.3430 -4.3430 -4.3035 -4.3035 -3.9456 -3.9456 -3.7299 -3.7299 0.6931 0.6931 2.5613 2.5613 2.6840 2.6840 7.6903 7.6903 7.9380 7.9380 8.1589 8.1589 8.2161 8.2161 8.3754 8.3754 8.6013 8.6013 8.9496 8.9496 9.1335 9.1335 9.3212 9.3212 9.4207 9.4207 9.5716 9.5716 9.9923 9.9923 10.1031 10.1031 10.3687 10.3687 10.5891 10.5891 10.9845 10.9845 11.0360 11.0360 11.0563 11.0563 12.2535 12.2535 13.5262 13.5262 13.9199 13.9199 14.6018 14.6018 14.9572 14.9572 16.2160 16.2160 16.3891 16.3891 16.5492 16.5492 16.7732 16.7732 16.9162 16.9162 17.4748 17.4748 17.9493 17.9493 18.3850 18.3850 18.6233 18.6233 18.9805 18.9805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1696 ( 5404 PWs) bands (ev): -40.6043 -40.6043 -40.5987 -40.5987 -40.0635 -40.0635 -39.9994 -39.9994 -18.3193 -18.3193 -18.2995 -18.2995 -17.9023 -17.9023 -17.7044 -17.7044 -16.4547 -16.4547 -16.3427 -16.3427 -16.1628 -16.1628 -16.0945 -16.0945 -15.9291 -15.9291 -15.7227 -15.7227 -15.3668 -15.3668 -15.1247 -15.1247 -12.6763 -12.6763 -4.9995 -4.9995 -4.7336 -4.7336 -4.3827 -4.3827 -4.3151 -4.3151 -3.9323 -3.9323 -3.7145 -3.7145 0.6956 0.6956 2.5679 2.5679 2.6875 2.6875 7.6869 7.6869 7.9410 7.9410 8.1909 8.1909 8.3694 8.3694 8.4374 8.4374 8.5740 8.5740 8.8104 8.8104 9.0822 9.0822 9.2115 9.2115 9.3462 9.3462 9.5612 9.5612 9.7560 9.7560 9.9088 9.9088 10.2318 10.2318 10.8568 10.8568 10.9760 10.9760 11.0413 11.0413 11.4442 11.4442 12.5743 12.5743 13.7746 13.7746 13.9029 13.9029 14.6026 14.6026 14.8454 14.8454 15.7625 15.7625 16.3862 16.3862 16.5297 16.5297 16.7298 16.7298 16.8616 16.8616 17.4771 17.4771 17.6977 17.6977 18.7650 18.7650 19.0213 19.0213 19.1241 19.1242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 5400 PWs) bands (ev): -40.6030 -40.6030 -40.5975 -40.5975 -40.0347 -40.0347 -40.0294 -40.0294 -18.3367 -18.3367 -18.3003 -18.3003 -17.8961 -17.8961 -17.7327 -17.7327 -16.4855 -16.4855 -16.3622 -16.3622 -16.1479 -16.1479 -16.1137 -16.1137 -15.9189 -15.9189 -15.6951 -15.6951 -15.3740 -15.3740 -15.1483 -15.1483 -12.6635 -12.6635 -4.7915 -4.7915 -4.7695 -4.7695 -4.3038 -4.3038 -4.0987 -4.0987 -3.7874 -3.7874 -3.7252 -3.7252 0.6801 0.6801 2.5621 2.5621 2.6219 2.6219 7.1451 7.1451 7.5270 7.5270 7.8127 7.8127 7.9192 7.9192 8.0273 8.0273 8.4908 8.4908 9.0178 9.0178 9.0946 9.0946 9.2445 9.2445 9.3927 9.3927 9.5077 9.5077 9.7772 9.7772 10.0619 10.0619 10.1829 10.1829 10.5820 10.5820 10.9795 10.9795 11.0633 11.0633 11.1906 11.1906 12.7894 12.7894 13.6140 13.6140 14.3897 14.3897 14.4871 14.4871 15.2254 15.2254 16.1844 16.1844 16.4171 16.4171 16.5779 16.5779 16.9938 16.9938 17.2149 17.2149 17.6309 17.6309 17.8231 17.8231 18.3709 18.3709 18.8954 18.8954 18.9347 18.9347 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.1696 ( 5390 PWs) bands (ev): -40.6023 -40.6023 -40.5982 -40.5982 -40.0347 -40.0347 -40.0294 -40.0294 -18.3299 -18.3299 -18.3080 -18.3080 -17.8959 -17.8959 -17.7311 -17.7311 -16.4877 -16.4877 -16.3589 -16.3589 -16.1625 -16.1625 -16.0955 -16.0955 -15.9283 -15.9283 -15.6953 -15.6953 -15.3697 -15.3697 -15.1485 -15.1485 -12.6635 -12.6635 -4.7722 -4.7722 -4.7349 -4.7349 -4.3814 -4.3814 -4.1271 -4.1271 -3.7481 -3.7481 -3.7154 -3.7154 0.6858 0.6858 2.5765 2.5765 2.6278 2.6278 7.1438 7.1438 7.5362 7.5362 7.8096 7.8096 7.8510 7.8510 8.3067 8.3067 8.4697 8.4697 8.7391 8.7391 9.0468 9.0468 9.1849 9.1849 9.2967 9.2967 9.5166 9.5166 9.6194 9.6194 9.9625 9.9625 10.0917 10.0917 10.8911 10.8911 10.9477 10.9477 11.0782 11.0782 11.5123 11.5123 13.0505 13.0505 13.8728 13.8728 14.2453 14.2453 14.3972 14.3972 15.1934 15.1934 16.2343 16.2343 16.4769 16.4769 16.6035 16.6035 16.6268 16.6268 16.9796 16.9796 17.5418 17.5418 17.9688 17.9688 18.6623 18.6623 18.8672 18.8672 19.1685 19.1685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 5386 PWs) bands (ev): -40.6014 -40.6014 -40.5969 -40.5969 -40.0508 -40.0508 -40.0138 -40.0138 -18.3495 -18.3495 -18.3010 -18.3010 -17.9719 -17.9719 -17.7149 -17.7149 -16.5548 -16.5548 -16.3748 -16.3748 -16.1460 -16.1460 -16.0824 -16.0824 -15.9414 -15.9414 -15.6669 -15.6669 -15.3990 -15.3990 -15.0675 -15.0675 -12.6553 -12.6553 -4.6148 -4.6148 -4.3982 -4.3982 -4.3066 -4.3066 -4.0069 -4.0069 -3.8731 -3.8731 -3.7086 -3.7086 0.5889 0.5889 2.4051 2.4051 2.5287 2.5287 7.4761 7.4761 7.5024 7.5024 7.5983 7.5983 8.1033 8.1033 8.1383 8.1383 8.2775 8.2775 8.3120 8.3120 8.4920 8.4920 8.6678 8.6678 8.7596 8.7596 9.1442 9.1442 9.7938 9.7938 9.9727 9.9727 10.4682 10.4682 10.8573 10.8573 11.0039 11.0039 11.1885 11.1885 11.4120 11.4120 12.8066 12.8066 13.7575 13.7575 14.3446 14.3446 14.4989 14.4989 15.3127 15.3127 16.6859 16.6859 16.8090 16.8090 17.0141 17.0141 17.1941 17.1941 17.3257 17.3257 17.5286 17.5286 18.0351 18.0351 18.2056 18.2056 18.8589 18.8589 19.6014 19.6014 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 0.8400 0.8400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1696 ( 5397 PWs) bands (ev): -40.6006 -40.6006 -40.5979 -40.5979 -40.0509 -40.0509 -40.0137 -40.0137 -18.3423 -18.3423 -18.3090 -18.3090 -17.9719 -17.9719 -17.7130 -17.7130 -16.5569 -16.5569 -16.3718 -16.3718 -16.1456 -16.1456 -16.0849 -16.0849 -15.9455 -15.9455 -15.6688 -15.6688 -15.3926 -15.3926 -15.0678 -15.0678 -12.6552 -12.6552 -4.6147 -4.6147 -4.3799 -4.3799 -4.2743 -4.2743 -4.0474 -4.0474 -3.9142 -3.9142 -3.6874 -3.6874 0.6012 0.6012 2.4281 2.4281 2.5426 2.5426 7.4406 7.4406 7.4874 7.4874 7.5079 7.5079 8.0797 8.0797 8.1161 8.1161 8.3110 8.3110 8.3837 8.3837 8.4801 8.4801 8.5938 8.5938 8.9590 8.9590 9.1513 9.1513 9.5096 9.5096 9.6449 9.6449 10.4007 10.4007 11.0646 11.0646 11.2662 11.2662 11.3528 11.3528 11.5027 11.5027 12.9735 12.9735 13.6727 13.6727 14.2173 14.2173 14.6777 14.6777 15.5062 15.5062 16.4354 16.4354 16.7655 16.7655 17.0670 17.0670 17.2285 17.2285 17.3253 17.3253 17.4623 17.4623 17.4787 17.4787 18.5758 18.5758 19.1620 19.1620 19.5106 19.5106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 5398 PWs) bands (ev): -40.5997 -40.5997 -40.5965 -40.5965 -40.0337 -40.0337 -40.0319 -40.0319 -18.3631 -18.3631 -18.3040 -18.3040 -18.0030 -18.0030 -17.7232 -17.7232 -16.5969 -16.5969 -16.3889 -16.3889 -16.1442 -16.1442 -16.0712 -16.0712 -15.9468 -15.9468 -15.6601 -15.6601 -15.3932 -15.3932 -15.0480 -15.0480 -12.6446 -12.6446 -4.4004 -4.4004 -4.3850 -4.3850 -4.1300 -4.1300 -3.9333 -3.9333 -3.7449 -3.7449 -3.6868 -3.6868 0.5404 0.5404 2.3469 2.3469 2.4356 2.4356 6.9573 6.9573 7.3919 7.3919 7.4698 7.4698 7.5390 7.5390 7.7735 7.7735 8.1202 8.1202 8.3334 8.3334 8.3398 8.3398 8.5158 8.5158 8.7335 8.7335 9.1454 9.1454 9.7160 9.7160 9.7921 9.7921 10.3998 10.3998 11.0341 11.0341 11.2034 11.2034 11.2349 11.2349 11.5033 11.5033 13.3096 13.3096 13.7991 13.7991 13.9286 13.9286 14.7252 14.7252 15.9451 15.9451 16.5480 16.5480 16.9807 16.9807 17.3091 17.3091 17.5386 17.5386 17.6473 17.6473 17.7752 17.7752 18.0418 18.0418 18.0530 18.0530 19.0876 19.0876 19.5647 19.5647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.1696 ( 5394 PWs) bands (ev): -40.5989 -40.5989 -40.5973 -40.5973 -40.0337 -40.0337 -40.0319 -40.0319 -18.3554 -18.3554 -18.3127 -18.3127 -18.0031 -18.0031 -17.7208 -17.7208 -16.5988 -16.5988 -16.3859 -16.3859 -16.1388 -16.1388 -16.0806 -16.0806 -15.9510 -15.9510 -15.6615 -15.6615 -15.3855 -15.3855 -15.0482 -15.0482 -12.6446 -12.6446 -4.3963 -4.3963 -4.3428 -4.3428 -4.1115 -4.1115 -4.0022 -4.0022 -3.7578 -3.7578 -3.6849 -3.6849 0.5576 0.5576 2.3817 2.3817 2.4508 2.4508 6.9578 6.9578 7.2337 7.2337 7.4034 7.4034 7.5313 7.5313 7.7851 7.7851 8.0985 8.0985 8.3656 8.3656 8.3838 8.3838 8.5269 8.5269 8.8425 8.8425 9.1648 9.1648 9.4295 9.4295 9.6863 9.6863 10.3163 10.3163 11.2188 11.2188 11.3476 11.3476 11.4862 11.4862 11.5612 11.5612 13.3335 13.3335 13.6546 13.6546 13.8639 13.8639 15.0215 15.0215 16.1312 16.1312 16.7504 16.7504 16.9065 16.9065 17.1998 17.1998 17.2317 17.2317 17.5157 17.5157 17.6916 17.6916 17.9133 17.9134 18.2633 18.2633 19.1083 19.1083 19.4399 19.4399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 5424 PWs) bands (ev): -40.5979 -40.5979 -40.5965 -40.5965 -40.0333 -40.0333 -40.0333 -40.0333 -18.3766 -18.3766 -18.3057 -18.3057 -18.0483 -18.0483 -17.7267 -17.7267 -16.6417 -16.6417 -16.4022 -16.4022 -16.1406 -16.1406 -16.0530 -16.0530 -15.9588 -15.9588 -15.6663 -15.6663 -15.3782 -15.3782 -15.0094 -15.0094 -12.6351 -12.6351 -4.2008 -4.2008 -4.1824 -4.1824 -4.1210 -4.1210 -3.7906 -3.7906 -3.6748 -3.6748 -3.6690 -3.6690 0.4723 0.4723 2.2368 2.2368 2.3578 2.3578 6.8638 6.8638 6.8659 6.8659 7.3239 7.3239 7.5157 7.5157 7.5757 7.5757 7.7362 7.7362 7.7941 7.7941 8.1703 8.1703 8.5280 8.5280 8.6651 8.6651 9.1957 9.1957 9.5884 9.5884 9.5942 9.5942 10.4392 10.4392 11.2733 11.2733 11.3021 11.3021 11.4248 11.4248 11.6583 11.6583 13.6887 13.6887 13.7367 13.7367 13.8483 13.8483 14.7181 14.7181 16.6365 16.6365 16.6997 16.6997 17.2726 17.2726 17.5881 17.5881 17.6405 17.6405 17.7684 17.7684 17.9199 17.9199 18.1037 18.1037 18.1638 18.1638 18.7469 18.7469 19.8915 19.8917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.1696 ( 5376 PWs) bands (ev): -40.5973 -40.5973 -40.5964 -40.5964 -40.0330 -40.0330 -40.0330 -40.0330 -18.3685 -18.3685 -18.3148 -18.3148 -18.0483 -18.0483 -17.7240 -17.7240 -16.6433 -16.6433 -16.3993 -16.3993 -16.1280 -16.1280 -16.0750 -16.0750 -15.9598 -15.9598 -15.6660 -15.6660 -15.3703 -15.3703 -15.0095 -15.0095 -12.6351 -12.6351 -4.1829 -4.1829 -4.1682 -4.1682 -4.0766 -4.0766 -3.8109 -3.8109 -3.7249 -3.7249 -3.6965 -3.6965 0.4955 0.4955 2.2781 2.2781 2.3812 2.3812 6.8638 6.8638 6.8662 6.8662 7.0038 7.0038 7.4963 7.4963 7.5689 7.5689 7.7437 7.7437 7.8251 7.8251 8.3894 8.3894 8.4209 8.4209 8.6999 8.6999 9.1853 9.1853 9.5114 9.5114 9.6365 9.6365 10.2304 10.2304 11.3980 11.3980 11.5880 11.5880 11.5910 11.5910 11.6893 11.6893 13.4527 13.4527 13.6248 13.6248 13.6905 13.6905 15.3589 15.3589 16.9357 16.9357 16.9869 16.9869 17.1709 17.1709 17.5814 17.5814 17.6170 17.6170 17.6412 17.6412 17.6784 17.6784 17.8200 17.8200 17.9062 17.9062 18.6708 18.6708 19.3929 19.3931 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 0.1501 0.1501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.3353 ev ! total energy = -730.54556221 Ry Harris-Foulkes estimate = -730.54556221 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -185.51547636 Ry hartree contribution = 152.59168589 Ry xc contribution = -139.98415375 Ry ewald contribution = -557.63739187 Ry smearing contrib. (-TS) = -0.00022612 Ry convergence has been achieved in 12 iterations Writing output data file BaNb4O6.save init_run : 2.38s CPU 2.50s WALL ( 1 calls) electrons : 87.54s CPU 88.74s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.07s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 77.07s CPU 78.11s WALL ( 12 calls) sum_band : 9.00s CPU 9.12s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.44s CPU 1.47s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.18s WALL ( 500 calls) cegterg : 74.71s CPU 75.64s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.70s WALL ( 240 calls) addusdens : 0.91s CPU 0.92s WALL ( 12 calls) Called by *egterg: h_psi : 31.85s CPU 32.39s WALL ( 1403 calls) s_psi : 4.30s CPU 4.33s WALL ( 1403 calls) g_psi : 0.05s CPU 0.09s WALL ( 1143 calls) cdiaghg : 30.48s CPU 30.91s WALL ( 1383 calls) cegterg:over : 3.40s CPU 3.40s WALL ( 1143 calls) cegterg:upda : 3.01s CPU 2.98s WALL ( 1143 calls) cegterg:last : 0.96s CPU 0.94s WALL ( 240 calls) cdiaghg:chol : 1.77s CPU 1.90s WALL ( 1383 calls) cdiaghg:inve : 1.57s CPU 1.41s WALL ( 1383 calls) cdiaghg:para : 2.50s CPU 2.59s WALL ( 2766 calls) Called by h_psi: h_psi:vloc : 23.14s CPU 23.56s WALL ( 1403 calls) h_psi:vnl : 8.59s CPU 8.68s WALL ( 1403 calls) add_vuspsi : 4.58s CPU 4.62s WALL ( 1403 calls) General routines calbec : 5.46s CPU 5.57s WALL ( 1643 calls) fft : 0.13s CPU 0.12s WALL ( 387 calls) ffts : 0.01s CPU 0.01s WALL ( 100 calls) fftw : 25.46s CPU 25.97s WALL ( 361692 calls) interpolate : 0.04s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 10.52s CPU 10.56s WALL ( 362179 calls) PWSCF : 1m34.52s CPU 1m37.05s WALL This run was terminated on: 14:11:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=