Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:18:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 34 9 5151 1336 197 Max 83 35 10 5160 1373 202 Sum 5971 2461 687 371247 97943 14307 bravais-lattice index = 14 lattice parameter (alat) = 14.3228 a.u. unit-cell volume = 2250.7735 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 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)= 14.322800 celldm(2)= 0.801156 celldm(3)= 0.968585 celldm(4)= 0.159657 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 0.801156 0.000000 ) a(3) = ( 0.000000 0.154642 0.956161 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.248197 -0.201873 ) b(3) = ( 0.000000 0.000000 1.045849 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Bi 15.00 208.98040 Bi( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4005779 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4005779 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3486163), wk = 0.0555556 k( 3) = ( 0.0000000 0.3120492 -0.0504683), wk = 0.0555556 k( 4) = ( 0.0000000 0.3120492 0.2981481), wk = 0.0555556 k( 5) = ( 0.0000000 0.3120492 -0.3990846), wk = 0.0555556 k( 6) = ( 0.0000000 -0.6240983 0.1009366), wk = 0.0277778 k( 7) = ( 0.0000000 -0.6240983 0.4495529), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3486163), wk = 0.1111111 k( 10) = ( 0.3333333 0.3120492 -0.0504683), wk = 0.1111111 k( 11) = ( 0.3333333 0.3120492 0.2981481), wk = 0.1111111 k( 12) = ( 0.3333333 0.3120492 -0.3990846), wk = 0.1111111 k( 13) = ( 0.3333333 -0.6240983 0.1009366), wk = 0.0555556 k( 14) = ( 0.3333333 -0.6240983 0.4495529), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 371247 G-vectors FFT dimensions: ( 100, 80, 96) Smooth grid: 97943 G-vectors FFT dimensions: ( 64, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 348, 192) NL pseudopotentials 1.10 Mb ( 174, 416) Each V/rho on FFT grid 0.24 Mb ( 16000) Each G-vector array 0.04 Mb ( 5152) G-vector shells 0.04 Mb ( 4999) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.08 Mb ( 348, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.44 Mb ( 416, 2, 192) Arrays for rho mixing 1.95 Mb ( 16000, 8) Initial potential from superposition of free atoms starting charge 159.92840, renormalised to 160.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 85.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 25.7 secs total energy = -1190.56011242 Ry Harris-Foulkes estimate = -1196.96268843 Ry estimated scf accuracy < 8.05273387 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-03, avg # of iterations = 4.0 total cpu time spent up to now is 45.2 secs total energy = -1188.79419659 Ry Harris-Foulkes estimate = -1201.60216548 Ry estimated scf accuracy < 35.98094274 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-03, avg # of iterations = 4.0 total cpu time spent up to now is 62.6 secs total energy = -1195.11878446 Ry Harris-Foulkes estimate = -1195.72034157 Ry estimated scf accuracy < 2.30058020 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 4.0 total cpu time spent up to now is 75.2 secs total energy = -1195.31030094 Ry Harris-Foulkes estimate = -1195.36588733 Ry estimated scf accuracy < 0.24874004 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 5.6 total cpu time spent up to now is 93.4 secs total energy = -1195.34623738 Ry Harris-Foulkes estimate = -1195.36211000 Ry estimated scf accuracy < 0.05126691 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-05, avg # of iterations = 2.2 total cpu time spent up to now is 105.7 secs total energy = -1195.35375279 Ry Harris-Foulkes estimate = -1195.35415778 Ry estimated scf accuracy < 0.00131516 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-07, avg # of iterations = 6.6 total cpu time spent up to now is 130.6 secs total energy = -1195.35418182 Ry Harris-Foulkes estimate = -1195.35471754 Ry estimated scf accuracy < 0.00152024 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-07, avg # of iterations = 2.4 total cpu time spent up to now is 141.8 secs total energy = -1195.35426596 Ry Harris-Foulkes estimate = -1195.35437931 Ry estimated scf accuracy < 0.00030116 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 3.6 total cpu time spent up to now is 157.0 secs total energy = -1195.35438449 Ry Harris-Foulkes estimate = -1195.35441883 Ry estimated scf accuracy < 0.00014337 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-08, avg # of iterations = 1.0 total cpu time spent up to now is 167.1 secs total energy = -1195.35438235 Ry Harris-Foulkes estimate = -1195.35439305 Ry estimated scf accuracy < 0.00003295 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 4.0 total cpu time spent up to now is 182.2 secs total energy = -1195.35439422 Ry Harris-Foulkes estimate = -1195.35439629 Ry estimated scf accuracy < 0.00000704 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.7 total cpu time spent up to now is 192.8 secs total energy = -1195.35439442 Ry Harris-Foulkes estimate = -1195.35439484 Ry estimated scf accuracy < 0.00000111 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-10, avg # of iterations = 4.0 total cpu time spent up to now is 209.6 secs total energy = -1195.35439505 Ry Harris-Foulkes estimate = -1195.35439535 Ry estimated scf accuracy < 0.00000110 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 1.0 total cpu time spent up to now is 219.6 secs total energy = -1195.35439505 Ry Harris-Foulkes estimate = -1195.35439511 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 4.0 total cpu time spent up to now is 235.4 secs total energy = -1195.35439515 Ry Harris-Foulkes estimate = -1195.35439517 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-11, avg # of iterations = 1.0 total cpu time spent up to now is 245.4 secs total energy = -1195.35439514 Ry Harris-Foulkes estimate = -1195.35439515 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 3.4 total cpu time spent up to now is 259.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12231 PWs) bands (ev): -16.7223 -16.7223 -16.6117 -16.6117 -16.5657 -16.5657 -16.5437 -16.5437 -14.3646 -14.3646 -14.3488 -14.3488 -14.3387 -14.3387 -14.3304 -14.3304 -14.3088 -14.3088 -14.2952 -14.2952 -14.2945 -14.2945 -14.2762 -14.2762 -11.5784 -11.5784 -11.5490 -11.5490 -11.5456 -11.5456 -11.5367 -11.5367 -11.4810 -11.4810 -11.4404 -11.4404 -11.4370 -11.4370 -11.3613 -11.3613 -11.2803 -11.2803 -11.2730 -11.2730 -11.2688 -11.2688 -11.2636 -11.2636 -8.4980 -8.4980 -8.3621 -8.3621 -8.0074 -8.0074 -7.5563 -7.5563 -7.2023 -7.2023 -7.1835 -7.1835 -7.1089 -7.1089 -6.9853 -6.9853 -6.8443 -6.8443 -6.7514 -6.7514 -3.4000 -3.4000 -3.2781 -3.2781 -3.1993 -3.1993 -3.0459 -3.0459 -1.6074 -1.6074 -1.5337 -1.5337 -1.4213 -1.4213 -1.3275 -1.3275 -1.2499 -1.2499 -1.1769 -1.1769 -1.1135 -1.1135 -0.9648 -0.9648 -0.1155 -0.1155 0.3552 0.3552 0.4498 0.4498 0.6862 0.6862 4.4264 4.4264 5.1491 5.1491 5.2850 5.2850 5.6710 5.6710 5.8128 5.8128 5.9751 5.9751 6.2096 6.2096 6.3457 6.3457 6.4222 6.4222 6.4282 6.4282 6.6157 6.6157 7.0521 7.0521 7.1723 7.1723 7.2162 7.2162 7.3586 7.3586 7.4856 7.4856 7.6567 7.6567 7.7035 7.7035 7.8099 7.8099 7.8233 7.8233 7.9266 7.9266 7.9794 7.9794 7.9861 7.9861 8.0217 8.0217 8.0432 8.0432 8.1286 8.1286 8.2178 8.2178 8.4531 8.4531 8.8979 8.8979 9.1149 9.1149 11.4393 11.4393 11.9718 11.9718 12.7081 12.7081 12.8328 12.8328 12.9619 12.9619 13.2912 13.2912 13.4366 13.4366 13.7088 13.7088 13.7347 13.7347 14.2440 14.2440 14.2682 14.2682 14.4995 14.4995 14.9005 14.9005 15.0392 15.0392 15.3498 15.3498 15.3856 15.3856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3486 ( 12271 PWs) bands (ev): -16.7200 -16.7200 -16.6099 -16.6099 -16.5670 -16.5670 -16.5446 -16.5446 -14.3649 -14.3649 -14.3486 -14.3486 -14.3390 -14.3390 -14.3304 -14.3304 -14.3088 -14.3088 -14.2955 -14.2955 -14.2947 -14.2947 -14.2766 -14.2766 -11.5787 -11.5787 -11.5501 -11.5501 -11.5483 -11.5483 -11.5335 -11.5335 -11.4789 -11.4789 -11.4398 -11.4398 -11.4384 -11.4384 -11.3610 -11.3610 -11.2811 -11.2811 -11.2741 -11.2741 -11.2692 -11.2692 -11.2635 -11.2635 -8.5961 -8.5961 -8.3040 -8.3040 -8.0152 -8.0152 -7.6252 -7.6252 -7.2455 -7.2455 -7.1075 -7.1075 -7.0203 -7.0203 -6.9794 -6.9794 -6.8678 -6.8678 -6.7038 -6.7038 -3.4345 -3.4345 -3.3184 -3.3184 -3.1590 -3.1590 -3.0005 -3.0005 -1.6419 -1.6419 -1.5887 -1.5887 -1.4626 -1.4626 -1.2810 -1.2810 -1.2402 -1.2402 -1.1621 -1.1621 -1.0292 -1.0292 -0.9023 -0.9023 -0.0169 -0.0169 0.2700 0.2700 0.3441 0.3441 0.6442 0.6442 4.4016 4.4016 5.1012 5.1012 5.3146 5.3146 5.5744 5.5744 5.7446 5.7446 5.9372 5.9372 6.1555 6.1555 6.2427 6.2427 6.3092 6.3092 6.5302 6.5302 6.5878 6.5878 6.8934 6.8934 7.3284 7.3284 7.3538 7.3538 7.4970 7.4970 7.5657 7.5657 7.6171 7.6171 7.7501 7.7501 7.8213 7.8213 7.8419 7.8419 7.9424 7.9424 7.9669 7.9669 8.0317 8.0317 8.0465 8.0465 8.0950 8.0950 8.1935 8.1935 8.2866 8.2866 8.4050 8.4050 8.9399 8.9399 8.9768 8.9768 11.0998 11.0998 11.9090 11.9090 12.5492 12.5492 12.7453 12.7453 13.0461 13.0461 13.3006 13.3006 13.4398 13.4398 13.7203 13.7203 14.0900 14.0900 14.2736 14.2736 14.3848 14.3848 14.5442 14.5442 14.8834 14.8834 14.9671 14.9671 15.1068 15.1068 15.2279 15.2279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3120-0.0505 ( 12253 PWs) bands (ev): -16.6964 -16.6964 -16.6050 -16.6050 -16.5714 -16.5714 -16.5691 -16.5691 -14.3578 -14.3578 -14.3492 -14.3492 -14.3431 -14.3431 -14.3321 -14.3321 -14.3072 -14.3072 -14.2961 -14.2961 -14.2914 -14.2914 -14.2804 -14.2804 -11.5637 -11.5637 -11.5555 -11.5555 -11.5500 -11.5500 -11.5372 -11.5372 -11.4778 -11.4778 -11.4428 -11.4428 -11.4273 -11.4273 -11.3818 -11.3818 -11.2828 -11.2828 -11.2785 -11.2785 -11.2630 -11.2630 -11.2595 -11.2595 -8.4340 -8.4340 -8.2592 -8.2592 -8.0821 -8.0821 -7.7255 -7.7255 -7.2596 -7.2596 -7.1279 -7.1279 -7.0692 -7.0692 -7.0097 -7.0097 -6.8766 -6.8766 -6.7541 -6.7541 -3.3469 -3.3469 -3.2456 -3.2456 -3.1813 -3.1813 -3.0594 -3.0594 -1.5411 -1.5411 -1.4743 -1.4743 -1.3992 -1.3992 -1.3021 -1.3021 -1.2651 -1.2651 -1.1322 -1.1322 -1.1068 -1.1068 -0.9681 -0.9681 -0.1772 -0.1772 0.0837 0.0837 0.6780 0.6780 0.9167 0.9167 4.5269 4.5269 5.0622 5.0622 5.2666 5.2666 5.4663 5.4663 5.7814 5.7814 5.9230 5.9230 6.1306 6.1306 6.3159 6.3159 6.3977 6.3977 6.5315 6.5315 6.7863 6.7863 6.8661 6.8661 7.0483 7.0483 7.2587 7.2587 7.2807 7.2807 7.3945 7.3945 7.4281 7.4281 7.5986 7.5986 7.6731 7.6731 7.6994 7.6994 7.7868 7.7868 7.9607 7.9607 8.0012 8.0012 8.0710 8.0710 8.1531 8.1531 8.1800 8.1800 8.2260 8.2260 8.4049 8.4049 8.8317 8.8317 8.9803 8.9803 11.6803 11.6803 12.1507 12.1507 12.3389 12.3389 12.8138 12.8138 13.2152 13.2152 13.4712 13.4712 13.7485 13.7485 13.9728 13.9728 14.1250 14.1250 14.3809 14.3809 14.6803 14.6803 14.8063 14.8063 14.9826 14.9826 15.2235 15.2235 15.2910 15.2910 15.5074 15.5074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3120 0.2981 ( 12252 PWs) bands (ev): -16.6953 -16.6953 -16.6046 -16.6046 -16.5715 -16.5715 -16.5685 -16.5685 -14.3579 -14.3579 -14.3493 -14.3493 -14.3430 -14.3430 -14.3325 -14.3325 -14.3072 -14.3072 -14.2960 -14.2960 -14.2920 -14.2920 -14.2806 -14.2806 -11.5636 -11.5636 -11.5566 -11.5566 -11.5478 -11.5478 -11.5396 -11.5396 -11.4757 -11.4757 -11.4427 -11.4427 -11.4287 -11.4287 -11.3812 -11.3812 -11.2834 -11.2834 -11.2789 -11.2789 -11.2638 -11.2638 -11.2602 -11.2602 -8.5087 -8.5087 -8.2189 -8.2189 -8.1018 -8.1018 -7.7721 -7.7721 -7.2504 -7.2504 -7.1435 -7.1435 -7.0055 -7.0055 -6.9823 -6.9823 -6.8530 -6.8530 -6.7339 -6.7339 -3.3520 -3.3520 -3.2396 -3.2396 -3.1834 -3.1834 -3.0403 -3.0403 -1.5357 -1.5357 -1.4768 -1.4768 -1.4116 -1.4116 -1.2959 -1.2959 -1.2301 -1.2301 -1.1540 -1.1540 -1.0394 -1.0394 -0.9702 -0.9702 -0.0849 -0.0849 -0.0113 -0.0113 0.5622 0.5622 0.8935 0.8935 4.5132 4.5132 5.0514 5.0514 5.3119 5.3119 5.4686 5.4686 5.6751 5.6751 5.8749 5.8749 6.0508 6.0508 6.1287 6.1287 6.3725 6.3725 6.5480 6.5480 6.7153 6.7153 7.0730 7.0730 7.1141 7.1141 7.2190 7.2190 7.4490 7.4490 7.4815 7.4815 7.5544 7.5544 7.5924 7.5924 7.6018 7.6018 7.7312 7.7312 7.8596 7.8596 7.8874 7.8874 7.9296 7.9296 8.0184 8.0184 8.0729 8.0729 8.2635 8.2635 8.2968 8.2968 8.3764 8.3764 8.8318 8.8318 8.8937 8.8937 11.6385 11.6385 12.0685 12.0685 12.4470 12.4470 12.5786 12.5786 13.1953 13.1953 13.3129 13.3129 13.6955 13.6955 14.0973 14.0973 14.2344 14.2344 14.3754 14.3754 14.6590 14.6590 14.8037 14.8037 15.1256 15.1256 15.2635 15.2635 15.4505 15.4505 15.5793 15.5793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3120-0.3991 ( 12244 PWs) bands (ev): -16.6940 -16.6940 -16.6033 -16.6033 -16.5728 -16.5728 -16.5699 -16.5699 -14.3582 -14.3582 -14.3489 -14.3489 -14.3433 -14.3433 -14.3323 -14.3323 -14.3071 -14.3071 -14.2961 -14.2961 -14.2919 -14.2919 -14.2808 -14.2808 -11.5646 -11.5646 -11.5548 -11.5548 -11.5511 -11.5511 -11.5365 -11.5365 -11.4772 -11.4772 -11.4420 -11.4420 -11.4280 -11.4280 -11.3814 -11.3814 -11.2833 -11.2833 -11.2795 -11.2795 -11.2636 -11.2636 -11.2598 -11.2598 -8.5179 -8.5179 -8.2247 -8.2247 -8.0855 -8.0855 -7.7619 -7.7619 -7.2068 -7.2068 -7.1497 -7.1497 -7.0670 -7.0670 -7.0543 -7.0543 -6.7994 -6.7994 -6.6953 -6.6953 -3.3822 -3.3822 -3.2677 -3.2677 -3.1553 -3.1553 -3.0163 -3.0163 -1.5716 -1.5716 -1.5264 -1.5264 -1.3934 -1.3934 -1.2984 -1.2984 -1.2214 -1.2214 -1.1027 -1.1027 -1.0382 -1.0382 -0.9263 -0.9263 -0.2369 -0.2369 0.0464 0.0464 0.6719 0.6719 0.8586 0.8586 4.4987 4.4987 4.9795 4.9795 5.2717 5.2717 5.3616 5.3616 5.6829 5.6829 5.9187 5.9187 6.0904 6.0904 6.2685 6.2685 6.4422 6.4422 6.6488 6.6488 6.7281 6.7281 6.9317 6.9317 7.0536 7.0536 7.2563 7.2563 7.3371 7.3371 7.5581 7.5581 7.5666 7.5666 7.6356 7.6356 7.6971 7.6971 7.7319 7.7319 7.7880 7.7880 7.8648 7.8648 7.9824 7.9824 8.0423 8.0423 8.0995 8.0995 8.1276 8.1276 8.2975 8.2975 8.3933 8.3933 8.8513 8.8513 8.8787 8.8787 11.4824 11.4824 12.0630 12.0630 12.5108 12.5108 12.7320 12.7320 13.1173 13.1173 13.3090 13.3090 13.6877 13.6877 13.8492 13.8492 14.3100 14.3100 14.5724 14.5724 14.8177 14.8177 14.8736 14.8736 15.0248 15.0248 15.1986 15.1986 15.4202 15.4202 15.6441 15.6441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6241 0.1009 ( 12256 PWs) bands (ev): -16.6342 -16.6342 -16.6342 -16.6342 -16.5860 -16.5860 -16.5860 -16.5860 -14.3498 -14.3498 -14.3498 -14.3498 -14.3408 -14.3408 -14.3408 -14.3408 -14.3018 -14.3018 -14.3018 -14.3018 -14.2863 -14.2863 -14.2863 -14.2863 -11.5602 -11.5602 -11.5602 -11.5602 -11.5379 -11.5379 -11.5379 -11.5379 -11.4636 -11.4636 -11.4636 -11.4636 -11.4097 -11.4097 -11.4097 -11.4097 -11.2832 -11.2832 -11.2832 -11.2832 -11.2579 -11.2579 -11.2579 -11.2579 -8.2660 -8.2660 -8.2660 -8.2660 -8.0056 -8.0056 -8.0056 -8.0056 -7.2620 -7.2620 -7.2620 -7.2620 -6.9600 -6.9600 -6.9600 -6.9600 -6.8540 -6.8540 -6.8540 -6.8540 -3.2624 -3.2624 -3.2624 -3.2624 -3.1104 -3.1104 -3.1104 -3.1104 -1.4698 -1.4698 -1.4698 -1.4698 -1.2905 -1.2905 -1.2905 -1.2905 -1.2065 -1.2065 -1.2065 -1.2065 -1.0229 -1.0229 -1.0229 -1.0229 -0.1441 -0.1441 -0.1441 -0.1441 0.9648 0.9648 0.9648 0.9648 4.6992 4.6992 4.6992 4.6992 5.4195 5.4195 5.4195 5.4195 5.7750 5.7750 5.7750 5.7750 6.1403 6.1403 6.1403 6.1403 6.4460 6.4460 6.4460 6.4460 6.8207 6.8207 6.8207 6.8207 7.1474 7.1474 7.1474 7.1474 7.2115 7.2115 7.2115 7.2115 7.3312 7.3312 7.3312 7.3312 7.6616 7.6616 7.6616 7.6616 7.8637 7.8637 7.8637 7.8637 8.1072 8.1072 8.1072 8.1072 8.2436 8.2436 8.2436 8.2436 8.3061 8.3061 8.3061 8.3061 8.6733 8.6733 8.6733 8.6733 11.9003 11.9003 11.9003 11.9003 12.8028 12.8028 12.8028 12.8028 13.5120 13.5120 13.5120 13.5120 14.0815 14.0815 14.0815 14.0815 14.7426 14.7426 14.7426 14.7426 14.9090 14.9090 14.9090 14.9090 15.1536 15.1536 15.1536 15.1536 15.3617 15.3617 15.3617 15.3617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6241 0.4496 ( 12255 PWs) bands (ev): -16.6347 -16.6347 -16.6331 -16.6331 -16.5860 -16.5860 -16.5845 -16.5845 -14.3498 -14.3498 -14.3495 -14.3495 -14.3414 -14.3414 -14.3411 -14.3411 -14.3019 -14.3019 -14.3014 -14.3014 -14.2869 -14.2869 -14.2866 -14.2866 -11.5600 -11.5600 -11.5577 -11.5577 -11.5411 -11.5411 -11.5388 -11.5388 -11.4636 -11.4636 -11.4621 -11.4621 -11.4102 -11.4102 -11.4092 -11.4092 -11.2839 -11.2839 -11.2834 -11.2834 -11.2588 -11.2588 -11.2585 -11.2585 -8.3111 -8.3111 -8.2980 -8.2980 -8.0210 -8.0210 -8.0071 -8.0071 -7.2180 -7.2180 -7.1831 -7.1831 -7.1035 -7.1035 -7.0097 -7.0097 -6.7692 -6.7692 -6.7464 -6.7464 -3.2640 -3.2640 -3.2230 -3.2230 -3.1381 -3.1381 -3.1009 -3.1009 -1.4563 -1.4563 -1.4064 -1.4064 -1.3196 -1.3196 -1.2727 -1.2727 -1.1993 -1.1993 -1.1767 -1.1767 -1.0474 -1.0474 -1.0056 -1.0056 -0.2591 -0.2591 -0.1205 -0.1205 0.8807 0.8807 0.9733 0.9733 4.6203 4.6203 4.7865 4.7865 5.2923 5.2923 5.4065 5.4065 5.5916 5.5916 5.7235 5.7235 6.0446 6.0446 6.2494 6.2494 6.6303 6.6303 6.6716 6.6716 6.8839 6.8839 6.9695 6.9695 7.0304 7.0304 7.0755 7.0755 7.1002 7.1002 7.1717 7.1717 7.4535 7.4535 7.5081 7.5081 7.5465 7.5465 7.7312 7.7312 7.8047 7.8047 7.8559 7.8559 8.0051 8.0051 8.0898 8.0898 8.1166 8.1166 8.1768 8.1768 8.3092 8.3092 8.3950 8.3950 8.5912 8.5912 8.6716 8.6716 11.9791 11.9791 12.0382 12.0382 12.6581 12.6581 12.8621 12.8621 13.4129 13.4129 13.6171 13.6171 13.9879 13.9879 14.0540 14.0540 14.4898 14.4898 14.5432 14.5432 14.7838 14.7838 14.9681 14.9681 15.0696 15.0696 15.2633 15.2633 15.6203 15.6203 15.7298 15.7298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 12261 PWs) bands (ev): -16.6995 -16.6995 -16.6476 -16.6476 -16.5521 -16.5521 -16.5445 -16.5445 -14.3615 -14.3615 -14.3541 -14.3541 -14.3352 -14.3352 -14.3315 -14.3315 -14.3068 -14.3068 -14.3020 -14.3020 -14.2863 -14.2863 -14.2791 -14.2791 -11.5716 -11.5716 -11.5574 -11.5574 -11.5413 -11.5413 -11.5378 -11.5378 -11.4758 -11.4758 -11.4623 -11.4623 -11.4053 -11.4053 -11.3743 -11.3743 -11.2792 -11.2792 -11.2761 -11.2761 -11.2660 -11.2660 -11.2639 -11.2639 -8.5291 -8.5291 -8.4858 -8.4858 -7.8728 -7.8728 -7.6907 -7.6907 -7.1626 -7.1626 -7.0812 -7.0812 -7.0187 -7.0187 -6.9527 -6.9527 -6.8375 -6.8375 -6.7959 -6.7959 -3.4096 -3.4096 -3.3536 -3.3536 -3.1493 -3.1493 -3.0778 -3.0778 -1.6726 -1.6726 -1.6084 -1.6084 -1.3904 -1.3904 -1.3244 -1.3244 -1.2740 -1.2740 -1.1910 -1.1910 -1.1031 -1.1031 -0.9831 -0.9831 0.0201 0.0201 0.2386 0.2386 0.5574 0.5574 0.6353 0.6353 4.6167 4.6167 4.9984 4.9984 5.4504 5.4504 5.5647 5.5647 5.7468 5.7468 5.9432 5.9432 6.3216 6.3216 6.4105 6.4105 6.5158 6.5158 6.6528 6.6528 6.9085 6.9085 7.0719 7.0719 7.1199 7.1199 7.1503 7.1503 7.3312 7.3312 7.4405 7.4405 7.5236 7.5236 7.5883 7.5883 7.7579 7.7579 7.8064 7.8064 7.8662 7.8662 7.8952 7.8952 7.9789 7.9789 8.0507 8.0507 8.0904 8.0904 8.1823 8.1823 8.2039 8.2039 8.2538 8.2538 8.7589 8.7589 8.9015 8.9015 11.6510 11.6510 11.9266 11.9266 12.7702 12.7702 12.9089 12.9089 13.1976 13.1976 13.3884 13.3884 13.5751 13.5751 13.7213 13.7213 13.8706 13.8706 14.2272 14.2272 14.4110 14.4110 14.5632 14.5632 14.6590 14.6590 14.7243 14.7243 15.0464 15.0464 15.4782 15.4782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.3486 ( 12260 PWs) bands (ev): -16.6974 -16.6974 -16.6460 -16.6460 -16.5530 -16.5530 -16.5454 -16.5454 -14.3617 -14.3617 -14.3541 -14.3541 -14.3354 -14.3354 -14.3316 -14.3316 -14.3068 -14.3068 -14.3021 -14.3021 -14.2866 -14.2866 -14.2794 -14.2794 -11.5720 -11.5720 -11.5581 -11.5581 -11.5427 -11.5427 -11.5361 -11.5361 -11.4745 -11.4745 -11.4621 -11.4621 -11.4055 -11.4055 -11.3740 -11.3740 -11.2801 -11.2801 -11.2771 -11.2771 -11.2663 -11.2663 -11.2640 -11.2640 -8.5953 -8.5953 -8.4782 -8.4782 -7.8798 -7.8798 -7.7336 -7.7336 -7.1051 -7.1051 -7.0542 -7.0542 -7.0192 -7.0192 -6.9190 -6.9190 -6.8548 -6.8548 -6.7523 -6.7523 -3.4352 -3.4352 -3.3780 -3.3780 -3.1241 -3.1241 -3.0450 -3.0450 -1.6833 -1.6833 -1.6318 -1.6318 -1.4199 -1.4199 -1.3801 -1.3801 -1.2433 -1.2433 -1.0981 -1.0981 -1.0550 -1.0550 -0.9478 -0.9478 0.0722 0.0722 0.1735 0.1735 0.4790 0.4790 0.5890 0.5890 4.5431 4.5431 4.9202 4.9202 5.4476 5.4476 5.5182 5.5182 5.7847 5.7847 5.9899 5.9899 6.2524 6.2524 6.2821 6.2821 6.5393 6.5393 6.6272 6.6272 6.8566 6.8566 7.0167 7.0167 7.2221 7.2221 7.2908 7.2908 7.4032 7.4032 7.5485 7.5485 7.6157 7.6157 7.7073 7.7073 7.7332 7.7332 7.7822 7.7822 7.8154 7.8154 7.9236 7.9236 7.9776 7.9776 8.0567 8.0567 8.0817 8.0817 8.1354 8.1354 8.1983 8.1983 8.2470 8.2470 8.7410 8.7410 8.8299 8.8299 11.3800 11.3800 11.8153 11.8153 12.6334 12.6334 12.7723 12.7723 13.2018 13.2018 13.3233 13.3233 13.5979 13.5979 13.8071 13.8071 14.0517 14.0517 14.2919 14.2919 14.4426 14.4426 14.5609 14.5609 14.7650 14.7650 14.9652 14.9652 15.3664 15.3664 15.6129 15.6129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3120-0.0505 ( 12244 PWs) bands (ev): -16.6769 -16.6769 -16.6335 -16.6335 -16.5668 -16.5668 -16.5650 -16.5650 -14.3564 -14.3564 -14.3527 -14.3527 -14.3388 -14.3388 -14.3334 -14.3334 -14.3056 -14.3056 -14.3008 -14.3008 -14.2866 -14.2866 -14.2820 -14.2820 -11.5638 -11.5638 -11.5598 -11.5598 -11.5410 -11.5410 -11.5354 -11.5354 -11.4743 -11.4743 -11.4591 -11.4591 -11.4104 -11.4104 -11.3891 -11.3891 -11.2841 -11.2841 -11.2752 -11.2752 -11.2665 -11.2665 -11.2577 -11.2577 -8.4587 -8.4587 -8.4023 -8.4023 -7.9688 -7.9688 -7.8313 -7.8313 -7.1510 -7.1510 -7.1169 -7.1169 -7.0331 -7.0331 -6.9001 -6.9001 -6.8781 -6.8781 -6.7759 -6.7759 -3.3504 -3.3504 -3.3009 -3.3009 -3.1568 -3.1568 -3.0960 -3.0960 -1.5862 -1.5862 -1.5186 -1.5186 -1.4024 -1.4024 -1.3429 -1.3429 -1.2750 -1.2750 -1.1677 -1.1677 -1.0865 -1.0865 -1.0027 -1.0027 -0.0712 -0.0712 0.0498 0.0498 0.7603 0.7603 0.8671 0.8671 4.6682 4.6682 4.9984 4.9984 5.2841 5.2841 5.4520 5.4520 5.8744 5.8744 5.9597 5.9597 6.2111 6.2111 6.4049 6.4049 6.4860 6.4860 6.6251 6.6251 6.8009 6.8009 6.9501 6.9501 7.1537 7.1537 7.2002 7.2002 7.2886 7.2886 7.4367 7.4367 7.4567 7.4567 7.5048 7.5048 7.5911 7.5911 7.6831 7.6831 7.7286 7.7286 7.8525 7.8525 7.8734 7.8734 8.0366 8.0366 8.0847 8.0847 8.1597 8.1597 8.1726 8.1726 8.2565 8.2565 8.7748 8.7748 8.9090 8.9090 11.8508 11.8508 12.0356 12.0356 12.4243 12.4243 12.7774 12.7774 13.3038 13.3038 13.6249 13.6249 13.8191 13.8191 13.9893 13.9893 14.1284 14.1284 14.4206 14.4206 14.6518 14.6518 14.7578 14.7578 14.9774 14.9774 15.0237 15.0237 15.2383 15.2383 15.4856 15.4856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3120 0.2981 ( 12268 PWs) bands (ev): -16.6759 -16.6759 -16.6329 -16.6329 -16.5667 -16.5667 -16.5647 -16.5647 -14.3565 -14.3565 -14.3528 -14.3528 -14.3388 -14.3388 -14.3337 -14.3337 -14.3056 -14.3056 -14.3009 -14.3009 -14.2870 -14.2870 -14.2823 -14.2823 -11.5637 -11.5637 -11.5601 -11.5601 -11.5406 -11.5406 -11.5367 -11.5367 -11.4729 -11.4729 -11.4588 -11.4588 -11.4107 -11.4107 -11.3890 -11.3890 -11.2847 -11.2847 -11.2757 -11.2757 -11.2671 -11.2671 -11.2584 -11.2584 -8.5102 -8.5102 -8.4012 -8.4012 -7.9857 -7.9857 -7.8681 -7.8681 -7.1227 -7.1227 -7.0779 -7.0779 -7.0148 -7.0148 -6.9292 -6.9292 -6.8202 -6.8202 -6.7579 -6.7579 -3.3503 -3.3503 -3.2974 -3.2974 -3.1544 -3.1544 -3.0855 -3.0855 -1.5843 -1.5843 -1.4916 -1.4916 -1.3855 -1.3855 -1.3330 -1.3330 -1.2617 -1.2617 -1.1389 -1.1389 -1.0887 -1.0887 -1.0236 -1.0236 -0.0566 -0.0566 -0.0212 -0.0212 0.7014 0.7014 0.8535 0.8535 4.6195 4.6195 4.9472 4.9472 5.2284 5.2284 5.4417 5.4417 5.7394 5.7394 5.9062 5.9062 6.2026 6.2026 6.3695 6.3695 6.4706 6.4706 6.6917 6.6917 6.9535 6.9535 7.0496 7.0496 7.0851 7.0851 7.2486 7.2486 7.4328 7.4328 7.4796 7.4796 7.5591 7.5591 7.6074 7.6074 7.6241 7.6241 7.6847 7.6847 7.7238 7.7238 7.8180 7.8180 7.8662 7.8662 7.9106 7.9106 8.0052 8.0052 8.1483 8.1483 8.1812 8.1812 8.2582 8.2582 8.6899 8.6899 8.8350 8.8350 11.7559 11.7559 11.9519 11.9519 12.5402 12.5402 12.7381 12.7381 13.1549 13.1549 13.5785 13.5785 13.6788 13.6788 13.9539 13.9539 14.1590 14.1590 14.4102 14.4102 14.7136 14.7136 14.8929 14.8929 14.9911 14.9911 15.2185 15.2185 15.3472 15.3472 15.5411 15.5411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3120-0.3991 ( 12257 PWs) bands (ev): -16.6747 -16.6747 -16.6318 -16.6318 -16.5679 -16.5679 -16.5659 -16.5659 -14.3567 -14.3567 -14.3527 -14.3527 -14.3389 -14.3389 -14.3336 -14.3336 -14.3055 -14.3055 -14.3007 -14.3007 -14.2871 -14.2871 -14.2824 -14.2824 -11.5644 -11.5644 -11.5602 -11.5602 -11.5411 -11.5411 -11.5351 -11.5351 -11.4733 -11.4733 -11.4584 -11.4584 -11.4108 -11.4108 -11.3891 -11.3891 -11.2848 -11.2848 -11.2758 -11.2758 -11.2673 -11.2673 -11.2580 -11.2580 -8.5169 -8.5169 -8.4039 -8.4039 -7.9744 -7.9744 -7.8507 -7.8507 -7.1730 -7.1730 -7.1208 -7.1208 -6.9893 -6.9893 -6.9323 -6.9323 -6.7876 -6.7876 -6.7304 -6.7304 -3.3791 -3.3791 -3.3192 -3.3192 -3.1333 -3.1333 -3.0612 -3.0612 -1.5954 -1.5954 -1.5294 -1.5294 -1.4242 -1.4242 -1.3758 -1.3758 -1.2196 -1.2196 -1.1047 -1.1047 -1.0505 -1.0505 -0.9721 -0.9721 -0.1336 -0.1336 -0.0167 -0.0167 0.7506 0.7506 0.8271 0.8271 4.6359 4.6359 4.9864 4.9864 5.2862 5.2862 5.3949 5.3949 5.8353 5.8353 5.9355 5.9355 6.1258 6.1258 6.3769 6.3769 6.4585 6.4585 6.6740 6.6740 6.8850 6.8850 6.9640 6.9640 7.1017 7.1017 7.2002 7.2002 7.3657 7.3657 7.4632 7.4632 7.5450 7.5450 7.6236 7.6236 7.6659 7.6659 7.7337 7.7337 7.7951 7.7951 7.8446 7.8446 7.8898 7.8898 7.9424 7.9424 7.9717 7.9717 8.0893 8.0893 8.1960 8.1960 8.2223 8.2223 8.7125 8.7125 8.8750 8.8750 11.6520 11.6520 11.9279 11.9279 12.6319 12.6319 12.8481 12.8481 13.2983 13.2983 13.5023 13.5023 13.6526 13.6526 13.9310 13.9310 14.0926 14.0926 14.4207 14.4207 14.6414 14.6414 14.8135 14.8135 15.0488 15.0488 15.1668 15.1668 15.3625 15.3625 15.4965 15.4965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6241 0.1009 ( 12234 PWs) bands (ev): -16.6238 -16.6238 -16.6237 -16.6237 -16.5966 -16.5966 -16.5965 -16.5965 -14.3487 -14.3487 -14.3485 -14.3485 -14.3430 -14.3430 -14.3409 -14.3409 -14.3018 -14.3018 -14.3010 -14.3010 -14.2869 -14.2869 -14.2857 -14.2857 -11.5550 -11.5550 -11.5543 -11.5543 -11.5428 -11.5428 -11.5418 -11.5418 -11.4665 -11.4665 -11.4572 -11.4572 -11.4168 -11.4168 -11.4052 -11.4052 -11.2860 -11.2860 -11.2793 -11.2793 -11.2618 -11.2618 -11.2551 -11.2551 -8.3129 -8.3129 -8.2968 -8.2968 -8.0768 -8.0768 -8.0507 -8.0507 -7.1503 -7.1503 -7.1345 -7.1345 -6.9848 -6.9848 -6.9817 -6.9817 -6.8106 -6.8106 -6.8056 -6.8056 -3.2644 -3.2644 -3.2604 -3.2604 -3.1490 -3.1490 -3.1466 -3.1466 -1.5032 -1.5032 -1.4624 -1.4624 -1.3426 -1.3426 -1.3134 -1.3134 -1.2519 -1.2519 -1.2327 -1.2327 -1.0617 -1.0617 -1.0446 -1.0446 -0.1160 -0.1160 -0.0838 -0.0838 0.9869 0.9869 0.9923 0.9923 4.5786 4.5786 4.9189 4.9189 5.4137 5.4137 5.5751 5.5751 5.6217 5.6217 5.9070 5.9070 6.2245 6.2245 6.2982 6.2982 6.4642 6.4642 6.4848 6.4848 6.8686 6.8686 6.8834 6.8834 7.1436 7.1436 7.1682 7.1682 7.2398 7.2398 7.2737 7.2737 7.4092 7.4092 7.4377 7.4377 7.5903 7.5903 7.6335 7.6335 7.7509 7.7509 7.7752 7.7752 7.9239 7.9239 7.9650 7.9650 8.0941 8.0941 8.0950 8.0950 8.2143 8.2143 8.2277 8.2277 8.7251 8.7251 8.7342 8.7342 12.0396 12.0396 12.0603 12.0603 12.5849 12.5849 12.5891 12.5891 13.3232 13.3232 13.6138 13.6138 14.0532 14.0532 14.2026 14.2026 14.7045 14.7045 14.8196 14.8196 15.0310 15.0310 15.0462 15.0462 15.1619 15.1619 15.1665 15.1665 15.3489 15.3489 15.3596 15.3596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6241 0.4496 ( 12225 PWs) bands (ev): -16.6246 -16.6246 -16.6233 -16.6233 -16.5960 -16.5960 -16.5947 -16.5947 -14.3488 -14.3488 -14.3484 -14.3484 -14.3432 -14.3432 -14.3412 -14.3412 -14.3016 -14.3016 -14.3008 -14.3008 -14.2875 -14.2875 -14.2861 -14.2861 -11.5546 -11.5546 -11.5533 -11.5533 -11.5440 -11.5440 -11.5430 -11.5430 -11.4652 -11.4652 -11.4563 -11.4563 -11.4171 -11.4171 -11.4060 -11.4060 -11.2864 -11.2864 -11.2800 -11.2800 -11.2621 -11.2621 -11.2560 -11.2560 -8.3403 -8.3403 -8.3229 -8.3229 -8.0965 -8.0965 -8.0664 -8.0664 -7.1634 -7.1634 -7.1161 -7.1161 -7.0251 -7.0251 -6.9353 -6.9353 -6.7731 -6.7731 -6.7362 -6.7362 -3.2544 -3.2544 -3.2106 -3.2106 -3.1895 -3.1895 -3.1454 -3.1454 -1.4544 -1.4544 -1.4109 -1.4109 -1.3533 -1.3533 -1.3148 -1.3148 -1.2085 -1.2085 -1.1785 -1.1785 -1.1258 -1.1258 -1.0718 -1.0718 -0.1994 -0.1994 -0.1370 -0.1370 0.9494 0.9494 0.9977 0.9977 4.5633 4.5633 4.9639 4.9639 5.2824 5.2824 5.5200 5.5200 5.5569 5.5569 5.8557 5.8557 6.1609 6.1609 6.2946 6.2946 6.4520 6.4520 6.6299 6.6299 6.9711 6.9711 7.0299 7.0299 7.1211 7.1211 7.1995 7.1995 7.2931 7.2931 7.3354 7.3354 7.3846 7.3846 7.4855 7.4855 7.6227 7.6227 7.6825 7.6825 7.7312 7.7312 7.7934 7.7934 7.8498 7.8498 7.8793 7.8793 7.9465 7.9465 8.0964 8.0964 8.1611 8.1611 8.1986 8.1986 8.6857 8.6857 8.7663 8.7663 12.0544 12.0544 12.1535 12.1535 12.5494 12.5494 12.6820 12.6820 13.1987 13.1987 13.4001 13.4001 14.0906 14.0906 14.1925 14.1925 14.5374 14.5374 14.6405 14.6405 14.8057 14.8057 15.0003 15.0003 15.0291 15.0291 15.1979 15.1979 15.4684 15.4684 15.5781 15.5781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.6621 ev ! total energy = -1195.35439515 Ry Harris-Foulkes estimate = -1195.35439515 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -345.45712990 Ry hartree contribution = 275.04683575 Ry xc contribution = -285.68242524 Ry ewald contribution = -839.26167576 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Ba2Bi2O5.save init_run : 4.47s CPU 4.67s WALL ( 1 calls) electrons : 242.66s CPU 251.38s WALL ( 1 calls) Called by init_run: wfcinit : 3.45s CPU 3.50s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 209.26s CPU 214.71s WALL ( 17 calls) sum_band : 28.75s CPU 30.35s WALL ( 17 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 18 calls) v_h : 0.04s CPU 0.02s WALL ( 18 calls) v_xc : 0.25s CPU 0.25s WALL ( 18 calls) newd : 4.21s CPU 5.91s WALL ( 18 calls) mix_rho : 0.20s CPU 0.20s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.32s WALL ( 490 calls) cegterg : 202.94s CPU 207.34s WALL ( 238 calls) Called by sum_band: sum_band:bec : 2.96s CPU 2.96s WALL ( 238 calls) addusdens : 2.94s CPU 4.21s WALL ( 17 calls) Called by *egterg: h_psi : 108.31s CPU 110.57s WALL ( 1082 calls) s_psi : 15.76s CPU 15.68s WALL ( 1082 calls) g_psi : 0.12s CPU 0.17s WALL ( 830 calls) cdiaghg : 58.83s CPU 59.02s WALL ( 1068 calls) cegterg:over : 9.57s CPU 9.60s WALL ( 830 calls) cegterg:upda : 6.45s CPU 6.40s WALL ( 830 calls) cegterg:last : 2.72s CPU 2.71s WALL ( 238 calls) cdiaghg:chol : 3.16s CPU 3.12s WALL ( 1068 calls) cdiaghg:inve : 2.45s CPU 2.46s WALL ( 1068 calls) cdiaghg:para : 4.86s CPU 4.92s WALL ( 2136 calls) Called by h_psi: h_psi:vloc : 84.98s CPU 86.80s WALL ( 1082 calls) h_psi:vnl : 23.11s CPU 23.57s WALL ( 1082 calls) add_vuspsi : 11.64s CPU 12.05s WALL ( 1082 calls) General routines calbec : 15.79s CPU 15.83s WALL ( 1320 calls) fft : 1.02s CPU 1.01s WALL ( 542 calls) ffts : 0.04s CPU 0.06s WALL ( 140 calls) fftw : 95.19s CPU 97.22s WALL ( 567980 calls) interpolate : 0.24s CPU 0.24s WALL ( 140 calls) Parallel routines fft_scatter : 59.60s CPU 61.17s WALL ( 568662 calls) PWSCF : 4m15.64s CPU 4m27.68s WALL This run was terminated on: 21:23:21 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=