Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:27: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 29 8 5819 2567 386 Max 50 30 9 5840 2595 403 Sum 1789 1049 293 209955 92893 14091 bravais-lattice index = 14 lattice parameter (alat) = 8.3718 a.u. unit-cell volume = 2133.5374 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 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)= 8.371751 celldm(2)= 1.000000 celldm(3)= 3.636230 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 3.636230 ) 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 0.275010 ) PseudoPot. # 1 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. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops. (no inversion) found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.8181152 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8181152 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9090576 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9090576 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9090576 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9090576 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 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] 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 = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0916700), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.0916700), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.0916700), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.0916700), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.0916700), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.0916700), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.0916700), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.0916700), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.0916700), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.0916700), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 209955 G-vectors FFT dimensions: ( 48, 48, 180) Smooth grid: 92893 G-vectors FFT dimensions: ( 40, 40, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 664, 154) NL pseudopotentials 2.51 Mb ( 332, 496) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 5821) G-vector shells 0.02 Mb ( 2691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.24 Mb ( 664, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.99557, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 37.6 secs total energy = -607.64112339 Ry Harris-Foulkes estimate = -613.45485440 Ry estimated scf accuracy < 8.06714553 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-03, avg # of iterations = 3.1 total cpu time spent up to now is 64.1 secs total energy = -609.35885810 Ry Harris-Foulkes estimate = -612.92207427 Ry estimated scf accuracy < 7.36430202 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-03, avg # of iterations = 1.5 total cpu time spent up to now is 79.9 secs total energy = -610.18820128 Ry Harris-Foulkes estimate = -610.35775323 Ry estimated scf accuracy < 0.57988239 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 4.8 total cpu time spent up to now is 111.4 secs total energy = -610.97026344 Ry Harris-Foulkes estimate = -611.14414188 Ry estimated scf accuracy < 0.36638129 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 1.5 total cpu time spent up to now is 127.0 secs total energy = -610.98967891 Ry Harris-Foulkes estimate = -611.00510425 Ry estimated scf accuracy < 0.03801626 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 6.5 total cpu time spent up to now is 164.8 secs total energy = -611.03544325 Ry Harris-Foulkes estimate = -611.04149081 Ry estimated scf accuracy < 0.01881901 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 1.1 total cpu time spent up to now is 180.4 secs total energy = -611.03386836 Ry Harris-Foulkes estimate = -611.03620794 Ry estimated scf accuracy < 0.00628690 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-06, avg # of iterations = 2.9 total cpu time spent up to now is 201.1 secs total energy = -611.03610838 Ry Harris-Foulkes estimate = -611.03615746 Ry estimated scf accuracy < 0.00024028 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 3.7 total cpu time spent up to now is 226.2 secs total energy = -611.03617297 Ry Harris-Foulkes estimate = -611.03619828 Ry estimated scf accuracy < 0.00009979 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-08, avg # of iterations = 2.2 total cpu time spent up to now is 242.9 secs total energy = -611.03617030 Ry Harris-Foulkes estimate = -611.03618281 Ry estimated scf accuracy < 0.00005544 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 3.2 total cpu time spent up to now is 265.7 secs total energy = -611.03618666 Ry Harris-Foulkes estimate = -611.03619120 Ry estimated scf accuracy < 0.00006597 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 281.1 secs total energy = -611.03616439 Ry Harris-Foulkes estimate = -611.03618692 Ry estimated scf accuracy < 0.00005485 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 1.6 total cpu time spent up to now is 297.0 secs total energy = -611.03616416 Ry Harris-Foulkes estimate = -611.03616895 Ry estimated scf accuracy < 0.00000767 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 4.0 total cpu time spent up to now is 326.5 secs total energy = -611.03617315 Ry Harris-Foulkes estimate = -611.03617705 Ry estimated scf accuracy < 0.00001458 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 1.0 total cpu time spent up to now is 342.0 secs total energy = -611.03617112 Ry Harris-Foulkes estimate = -611.03617356 Ry estimated scf accuracy < 0.00000589 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 364.3 secs total energy = -611.03617325 Ry Harris-Foulkes estimate = -611.03617326 Ry estimated scf accuracy < 0.00000030 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 1.9 total cpu time spent up to now is 380.4 secs total energy = -611.03617304 Ry Harris-Foulkes estimate = -611.03617326 Ry estimated scf accuracy < 0.00000028 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 409.1 secs total energy = -611.03617308 Ry Harris-Foulkes estimate = -611.03617340 Ry estimated scf accuracy < 0.00000081 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-10, avg # of iterations = 3.5 total cpu time spent up to now is 429.5 secs total energy = -611.03617315 Ry Harris-Foulkes estimate = -611.03617317 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 3.8 total cpu time spent up to now is 457.2 secs total energy = -611.03617318 Ry Harris-Foulkes estimate = -611.03617318 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 1.0 total cpu time spent up to now is 472.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11591 PWs) bands (ev): -17.4732 -17.4732 -17.3107 -17.3107 -17.3107 -17.3107 -17.0681 -17.0681 -16.2841 -16.2841 -15.9871 -15.9871 -15.9870 -15.9870 -15.7722 -15.7722 -14.4079 -14.4079 -14.4070 -14.4070 -14.4070 -14.4070 -14.4063 -14.4063 -13.6674 -13.6674 -13.6077 -13.6077 -13.6077 -13.6077 -13.5374 -13.5374 -7.6789 -7.6789 -7.2385 -7.2385 -7.2382 -7.2382 -6.7025 -6.7025 -4.5282 -4.5282 -4.2415 -4.2415 -4.2398 -4.2398 -4.0609 -4.0609 -3.7240 -3.7240 -3.7015 -3.7015 -3.6987 -3.6987 -3.6600 -3.6600 -2.1589 -2.1589 -2.1177 -2.1177 -2.1131 -2.1131 -2.0389 -2.0389 -1.2358 -1.2358 -1.1378 -1.1378 -1.0792 -1.0792 -1.0744 -1.0744 -1.0476 -1.0476 -0.5642 -0.5642 -0.5635 -0.5635 -0.1623 -0.1623 -0.1458 -0.1458 0.0390 0.0390 0.0468 0.0468 0.0553 0.0553 0.0727 0.0727 0.1659 0.1659 0.2121 0.2121 0.2224 0.2224 1.6656 1.6656 1.6658 1.6658 1.6674 1.6674 1.6774 1.6774 1.9161 1.9161 1.9657 1.9657 1.9987 1.9987 2.0040 2.0040 3.4492 3.4492 3.4716 3.4716 3.4720 3.4720 3.4945 3.4945 4.7720 4.7720 4.7742 4.7742 4.7758 4.7758 4.7761 4.7761 5.3800 5.3800 5.9393 5.9393 5.9400 5.9400 6.4712 6.4712 8.9524 8.9524 9.7001 9.7001 9.7007 9.7007 10.8969 10.8969 11.1988 11.1988 11.6345 11.6345 11.6349 11.6349 11.7905 11.7905 12.0901 12.0901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0917 ( 11590 PWs) bands (ev): -17.4539 -17.4539 -17.3977 -17.3976 -17.2061 -17.2061 -17.1102 -17.1102 -16.2347 -16.2346 -16.1187 -16.1186 -15.8737 -15.8736 -15.7984 -15.7984 -14.4078 -14.4078 -14.4075 -14.4074 -14.4066 -14.4066 -14.4064 -14.4064 -13.6599 -13.6599 -13.6388 -13.6387 -13.5740 -13.5740 -13.5475 -13.5475 -7.6232 -7.6231 -7.4664 -7.4662 -6.9884 -6.9880 -6.7839 -6.7836 -4.4800 -4.4790 -4.3660 -4.3644 -4.1422 -4.1408 -4.0813 -4.0805 -3.7224 -3.7210 -3.7152 -3.7128 -3.6834 -3.6809 -3.6671 -3.6656 -2.1555 -2.1533 -2.1420 -2.1381 -2.0850 -2.0808 -2.0535 -2.0508 -1.2068 -1.2036 -1.1371 -1.1320 -1.1183 -1.1161 -1.0803 -1.0764 -0.9851 -0.9850 -0.8111 -0.8111 -0.3022 -0.2994 -0.1518 -0.1349 -0.0848 -0.0801 -0.0764 -0.0625 -0.0594 -0.0434 0.0319 0.0410 0.1410 0.1533 0.1821 0.1920 0.1932 0.2032 0.2072 0.2180 1.6655 1.6658 1.6666 1.6669 1.6687 1.6689 1.6742 1.6743 1.9348 1.9377 1.9738 1.9756 1.9782 1.9787 1.9951 1.9996 3.4526 3.4528 3.4612 3.4616 3.4814 3.4818 3.4902 3.4905 4.7730 4.7732 4.7746 4.7747 4.7749 4.7752 4.7755 4.7757 5.4599 5.4602 5.6687 5.6693 6.2033 6.2040 6.3984 6.3988 9.0398 9.0402 9.2966 9.2973 10.1957 10.1960 10.6714 10.6717 11.2554 11.2554 11.4134 11.4136 11.8538 11.8548 11.8631 11.8664 12.0281 12.0298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 11594 PWs) bands (ev): -17.4173 -17.4173 -17.2566 -17.2566 -17.2559 -17.2559 -17.0093 -17.0093 -16.3046 -16.3046 -15.9974 -15.9974 -15.9963 -15.9962 -15.7733 -15.7733 -14.4647 -14.4647 -14.4478 -14.4474 -14.4472 -14.4468 -14.4316 -14.4316 -13.7536 -13.7536 -13.6919 -13.6913 -13.6906 -13.6900 -13.6209 -13.6209 -7.5068 -7.5067 -7.0867 -7.0865 -7.0749 -7.0748 -6.5369 -6.5369 -4.6941 -4.6940 -4.3367 -4.3345 -4.3013 -4.2990 -4.0309 -4.0306 -3.6554 -3.6553 -3.5835 -3.5815 -3.5297 -3.5284 -3.4795 -3.4778 -2.1864 -2.1862 -2.1460 -2.1449 -2.1344 -2.1334 -2.0749 -2.0744 -1.2034 -1.2034 -1.1205 -1.1198 -1.0969 -1.0937 -1.0005 -0.9995 -0.9869 -0.9842 -0.6703 -0.6696 -0.6219 -0.6212 -0.2557 -0.2550 -0.2194 -0.2163 -0.0375 -0.0295 0.0921 0.0928 0.1172 0.1198 0.1379 0.1440 0.1818 0.1826 0.1912 0.1925 0.2913 0.2946 1.5673 1.5673 1.5935 1.5942 1.6032 1.6036 1.6249 1.6250 1.8627 1.8630 1.8924 1.8930 1.9695 1.9698 1.9900 1.9904 3.2609 3.2611 3.2905 3.2905 3.3024 3.3027 3.3261 3.3264 4.5730 4.5734 4.5845 4.5846 4.5897 4.5899 4.6000 4.6003 5.7200 5.7202 6.2347 6.2354 6.2453 6.2463 6.7571 6.7572 9.1403 9.1407 9.8396 9.8411 9.8468 9.8474 10.9372 10.9380 11.2844 11.2866 11.5351 11.5395 11.5872 11.5929 11.9101 11.9120 12.0317 12.0330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.0917 ( 11584 PWs) bands (ev): -17.3982 -17.3982 -17.3426 -17.3426 -17.1513 -17.1513 -17.0533 -17.0533 -16.2526 -16.2526 -16.1324 -16.1323 -15.8795 -15.8794 -15.8009 -15.8009 -14.4623 -14.4622 -14.4558 -14.4557 -14.4393 -14.4392 -14.4336 -14.4336 -13.7456 -13.7456 -13.7231 -13.7231 -13.6570 -13.6569 -13.6308 -13.6308 -7.4536 -7.4535 -7.3028 -7.3026 -6.8319 -6.8316 -6.6225 -6.6222 -4.6320 -4.6312 -4.4854 -4.4842 -4.1728 -4.1717 -4.0703 -4.0697 -3.6384 -3.6380 -3.6045 -3.6032 -3.5125 -3.5111 -3.4892 -3.4876 -2.1815 -2.1796 -2.1661 -2.1630 -2.1121 -2.1088 -2.0863 -2.0842 -1.1768 -1.1739 -1.1202 -1.1168 -1.0659 -1.0623 -1.0116 -1.0104 -0.9898 -0.9853 -0.8818 -0.8794 -0.3989 -0.3972 -0.2712 -0.2610 -0.1783 -0.1672 -0.0983 -0.0930 0.0282 0.0402 0.0592 0.0707 0.1802 0.1849 0.1920 0.1949 0.2322 0.2338 0.2752 0.2775 1.5701 1.5704 1.5803 1.5808 1.6151 1.6152 1.6229 1.6230 1.8733 1.8759 1.8891 1.8916 1.9698 1.9721 1.9811 1.9832 3.2660 3.2663 3.2789 3.2794 3.3118 3.3124 3.3220 3.3224 4.5750 4.5754 4.5799 4.5803 4.5938 4.5941 4.5983 4.5986 5.7916 5.7919 5.9834 5.9839 6.4958 6.4966 6.6861 6.6866 9.2243 9.2248 9.4680 9.4685 10.2969 10.2979 10.7296 10.7307 11.3278 11.3300 11.4402 11.4423 11.6895 11.6916 11.8296 11.8308 11.9835 11.9859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 11604 PWs) bands (ev): -17.2699 -17.2699 -17.1185 -17.1185 -17.1155 -17.1155 -16.8589 -16.8589 -16.3695 -16.3695 -16.0318 -16.0317 -16.0270 -16.0268 -15.7777 -15.7777 -14.6564 -14.6564 -14.5754 -14.5745 -14.5693 -14.5685 -14.5014 -14.5014 -13.8896 -13.8896 -13.8395 -13.8387 -13.8366 -13.8358 -13.7834 -13.7834 -7.1068 -7.1067 -6.7557 -6.7554 -6.7053 -6.7050 -6.1715 -6.1714 -5.0253 -5.0252 -4.5211 -4.5191 -4.4195 -4.4173 -3.9730 -3.9728 -3.5086 -3.5078 -3.2738 -3.2718 -3.1634 -3.1618 -3.0640 -3.0628 -2.2688 -2.2688 -2.2140 -2.2127 -2.1917 -2.1900 -2.1756 -2.1749 -1.2623 -1.2621 -1.0494 -1.0491 -0.9691 -0.9650 -0.9435 -0.9428 -0.8481 -0.8466 -0.7324 -0.7287 -0.6796 -0.6772 -0.3425 -0.3418 -0.2253 -0.2237 -0.1972 -0.1921 -0.0938 -0.0927 0.1690 0.1734 0.2207 0.2241 0.2618 0.2660 0.3684 0.3695 0.3806 0.3841 1.3142 1.3148 1.3530 1.3535 1.4410 1.4416 1.4664 1.4677 1.7938 1.7940 1.8300 1.8303 1.8833 1.8834 1.9735 1.9740 2.6966 2.6970 2.7187 2.7192 2.7907 2.7910 2.8053 2.8061 4.2649 4.2654 4.2897 4.2901 4.3040 4.3042 4.3282 4.3288 6.5627 6.5628 6.9770 6.9784 7.0184 7.0200 7.4947 7.4947 9.6331 9.6340 10.1817 10.1832 10.2354 10.2364 10.8160 10.8189 11.0688 11.0756 11.0758 11.0832 11.2848 11.2880 11.6400 11.6406 11.6827 11.6828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.0917 ( 11604 PWs) bands (ev): -17.2521 -17.2520 -17.1997 -17.1997 -17.0132 -17.0132 -16.9097 -16.9097 -16.3085 -16.3084 -16.1758 -16.1757 -15.9000 -15.8999 -15.8102 -15.8101 -14.6439 -14.6439 -14.6119 -14.6118 -14.5354 -14.5353 -14.5103 -14.5103 -13.8828 -13.8827 -13.8639 -13.8639 -13.8109 -13.8108 -13.7909 -13.7908 -7.0615 -7.0614 -6.9314 -6.9312 -6.4913 -6.4909 -6.2714 -6.2711 -4.9291 -4.9285 -4.7165 -4.7157 -4.2382 -4.2376 -4.0562 -4.0561 -3.4474 -3.4471 -3.3385 -3.3377 -3.1245 -3.1236 -3.0807 -3.0798 -2.2563 -2.2551 -2.2300 -2.2280 -2.1853 -2.1844 -2.1780 -2.1777 -1.2141 -1.2138 -1.0858 -1.0847 -1.0270 -1.0240 -0.9789 -0.9744 -0.7973 -0.7956 -0.7555 -0.7541 -0.5652 -0.5626 -0.3584 -0.3568 -0.3023 -0.2984 -0.2422 -0.2392 0.0286 0.0335 0.1423 0.1500 0.2054 0.2091 0.2446 0.2508 0.3695 0.3763 0.3811 0.3879 1.3234 1.3242 1.3424 1.3432 1.4490 1.4498 1.4614 1.4625 1.7976 1.7985 1.8124 1.8139 1.9132 1.9147 1.9555 1.9566 2.7005 2.7010 2.7112 2.7118 2.7965 2.7970 2.8035 2.8042 4.2690 4.2696 4.2798 4.2804 4.3135 4.3141 4.3241 4.3247 6.6173 6.6176 6.7722 6.7727 7.2390 7.2396 7.4243 7.4248 9.7066 9.7074 9.9119 9.9122 10.5380 10.5390 10.7774 10.7802 11.0050 11.0071 11.0857 11.0881 11.2296 11.2332 11.4143 11.4153 11.9838 11.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 11600 PWs) bands (ev): -17.1123 -17.1123 -16.9834 -16.9834 -16.9760 -16.9759 -16.7117 -16.7117 -16.4579 -16.4579 -16.0790 -16.0790 -16.0689 -16.0688 -15.7832 -15.7832 -14.8759 -14.8759 -14.7111 -14.7107 -14.7017 -14.7013 -14.5731 -14.5731 -13.9517 -13.9517 -13.9184 -13.9180 -13.9157 -13.9153 -13.8870 -13.8869 -6.7434 -6.7434 -6.4978 -6.4976 -6.3902 -6.3900 -5.8826 -5.8826 -5.3262 -5.3261 -4.6762 -4.6754 -4.5189 -4.5181 -3.9353 -3.9352 -3.3566 -3.3560 -2.9573 -2.9564 -2.7860 -2.7858 -2.6339 -2.6329 -2.4020 -2.4019 -2.3426 -2.3418 -2.2923 -2.2910 -2.2667 -2.2661 -1.3233 -1.3230 -1.1823 -1.1813 -0.9358 -0.9335 -0.7528 -0.7524 -0.6686 -0.6682 -0.5388 -0.5381 -0.5030 -0.5023 -0.4153 -0.4124 -0.3247 -0.3201 -0.2859 -0.2855 -0.1356 -0.1350 0.1687 0.1694 0.2760 0.2780 0.3271 0.3318 0.4026 0.4067 0.5986 0.5991 1.0280 1.0284 1.1186 1.1192 1.2747 1.2747 1.3204 1.3217 1.7587 1.7594 1.8388 1.8392 1.8868 1.8869 1.9468 1.9469 2.0618 2.0629 2.0969 2.0970 2.1960 2.1963 2.2092 2.2098 4.1238 4.1240 4.1457 4.1459 4.1812 4.1813 4.2028 4.2031 7.5067 7.5068 7.7928 7.7939 7.8807 7.8817 8.3137 8.3139 9.9152 9.9189 9.9646 9.9669 10.3870 10.3903 10.4780 10.4798 10.6916 10.6974 10.7075 10.7076 10.8180 10.8208 11.4113 11.4132 11.4675 11.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.0917 ( 11624 PWs) bands (ev): -17.0971 -17.0971 -17.0523 -17.0523 -16.8840 -16.8839 -16.7770 -16.7769 -16.3786 -16.3785 -16.2311 -16.2310 -15.9302 -15.9301 -15.8238 -15.8238 -14.8492 -14.8492 -14.7838 -14.7838 -14.6370 -14.6370 -14.5899 -14.5899 -13.9466 -13.9466 -13.9335 -13.9335 -13.9014 -13.9014 -13.8907 -13.8907 -6.7097 -6.7097 -6.6123 -6.6122 -6.2294 -6.2292 -6.0103 -6.0101 -5.1807 -5.1804 -4.9075 -4.9072 -4.2980 -4.2976 -4.0544 -4.0542 -3.2553 -3.2550 -3.0726 -3.0724 -2.7237 -2.7226 -2.6580 -2.6567 -2.3810 -2.3803 -2.3379 -2.3375 -2.2995 -2.2989 -2.2772 -2.2765 -1.2970 -1.2970 -1.2311 -1.2305 -0.8641 -0.8610 -0.7682 -0.7660 -0.6598 -0.6584 -0.5888 -0.5865 -0.5319 -0.5310 -0.4960 -0.4937 -0.2834 -0.2785 -0.2057 -0.2029 -0.0768 -0.0732 0.1189 0.1202 0.2324 0.2358 0.2967 0.2988 0.4848 0.4862 0.5683 0.5692 1.0502 1.0506 1.0944 1.0950 1.2899 1.2905 1.3119 1.3131 1.7748 1.7757 1.8126 1.8136 1.9036 1.9043 1.9302 1.9309 2.0775 2.0788 2.0937 2.0946 2.1968 2.1974 2.2038 2.2045 4.1280 4.1283 4.1383 4.1388 4.1882 4.1888 4.1986 4.1990 7.5452 7.5452 7.6565 7.6566 8.0513 8.0517 8.2352 8.2356 9.9442 9.9471 9.9708 9.9728 10.4147 10.4172 10.4824 10.4831 10.6117 10.6156 10.6512 10.6548 10.8970 10.8983 11.1281 11.1298 11.7813 11.7825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 11585 PWs) bands (ev): -17.3615 -17.3615 -17.2116 -17.2116 -17.1918 -17.1918 -16.9491 -16.9491 -16.3228 -16.3228 -16.0124 -16.0124 -15.9959 -15.9959 -15.7734 -15.7734 -14.5029 -14.5028 -14.4961 -14.4960 -14.4560 -14.4560 -14.4555 -14.4554 -13.8581 -13.8581 -13.8096 -13.8096 -13.7624 -13.7623 -13.7113 -13.7112 -7.3355 -7.3355 -6.9759 -6.9759 -6.8655 -6.8655 -6.3604 -6.3603 -4.8205 -4.8205 -4.4789 -4.4787 -4.2140 -4.2134 -3.9944 -3.9939 -3.5697 -3.5690 -3.5522 -3.5516 -3.4353 -3.4351 -3.3437 -3.3422 -2.2667 -2.2666 -2.2440 -2.2438 -2.0746 -2.0745 -2.0559 -2.0555 -1.1934 -1.1930 -1.1612 -1.1603 -1.0786 -1.0766 -0.9533 -0.9520 -0.9008 -0.8985 -0.7702 -0.7689 -0.5933 -0.5926 -0.4013 -0.4010 -0.1510 -0.1495 -0.0994 -0.0986 0.0429 0.0483 0.1742 0.1795 0.1871 0.1916 0.2151 0.2205 0.2313 0.2333 0.3470 0.3485 1.4097 1.4103 1.4444 1.4444 1.6570 1.6572 1.6656 1.6659 1.7681 1.7684 1.8063 1.8063 1.9817 1.9818 1.9838 1.9841 3.0938 3.0941 3.1138 3.1139 3.2095 3.2098 3.2273 3.2276 4.3302 4.3304 4.3322 4.3323 4.3824 4.3826 4.3847 4.3848 5.9889 5.9891 6.3402 6.3403 6.6703 6.6706 7.0379 7.0380 9.3247 9.3253 9.9753 9.9756 9.9918 9.9932 10.9543 10.9555 11.3500 11.3533 11.3981 11.4001 11.6513 11.6529 11.6840 11.6843 12.0199 12.0206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.0917 ( 11561 PWs) bands (ev): -17.3427 -17.3427 -17.2880 -17.2880 -17.0958 -17.0958 -16.9954 -16.9954 -16.2678 -16.2678 -16.1435 -16.1434 -15.8833 -15.8832 -15.8021 -15.8020 -14.5012 -14.5011 -14.4978 -14.4977 -14.4559 -14.4558 -14.4556 -14.4555 -13.8496 -13.8496 -13.8276 -13.8276 -13.7437 -13.7437 -13.7204 -13.7203 -7.2853 -7.2852 -7.1435 -7.1432 -6.6660 -6.6656 -6.4518 -6.4515 -4.7470 -4.7463 -4.5864 -4.5854 -4.1348 -4.1339 -4.0346 -4.0340 -3.5666 -3.5655 -3.5585 -3.5573 -3.4099 -3.4085 -3.3646 -3.3630 -2.2613 -2.2606 -2.2499 -2.2492 -2.0702 -2.0694 -2.0608 -2.0600 -1.1722 -1.1704 -1.1188 -1.1167 -1.0979 -1.0960 -0.9778 -0.9730 -0.9173 -0.9153 -0.8783 -0.8753 -0.4456 -0.4443 -0.3765 -0.3749 -0.1734 -0.1704 -0.1644 -0.1624 0.0943 0.0986 0.1293 0.1312 0.1785 0.1817 0.1914 0.1917 0.2882 0.2903 0.3329 0.3347 1.4180 1.4185 1.4352 1.4354 1.6587 1.6589 1.6628 1.6631 1.7804 1.7827 1.7994 1.8016 1.9804 1.9805 1.9822 1.9824 3.0983 3.0986 3.1082 3.1085 3.2143 3.2147 3.2231 3.2235 4.3307 4.3309 4.3317 4.3319 4.3830 4.3831 4.3841 4.3842 6.0505 6.0508 6.2097 6.2102 6.8045 6.8051 6.9721 6.9725 9.4041 9.4046 9.6336 9.6341 10.3997 10.4010 10.7853 10.7869 11.3588 11.3621 11.3781 11.3812 11.6105 11.6130 11.6389 11.6408 12.0803 12.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 11595 PWs) bands (ev): -17.2144 -17.2144 -17.0801 -17.0801 -17.0445 -17.0445 -16.7944 -16.7943 -16.3811 -16.3811 -16.0428 -16.0428 -16.0161 -16.0161 -15.7751 -15.7750 -14.6653 -14.6653 -14.6038 -14.6037 -14.5531 -14.5530 -14.5148 -14.5147 -14.0283 -14.0282 -13.9856 -13.9856 -13.9293 -13.9293 -13.8934 -13.8933 -6.9378 -6.9377 -6.6768 -6.6767 -6.4555 -6.4555 -5.9659 -5.9658 -5.1001 -5.1000 -4.6158 -4.6153 -4.2895 -4.2885 -3.9220 -3.9216 -3.4582 -3.4574 -3.3037 -3.3028 -3.1524 -3.1521 -3.0406 -3.0388 -2.3970 -2.3967 -2.3158 -2.3155 -2.1239 -2.1235 -2.1129 -2.1126 -1.2599 -1.2592 -1.0939 -1.0936 -1.0268 -1.0232 -0.9553 -0.9537 -0.7694 -0.7681 -0.6650 -0.6627 -0.5975 -0.5935 -0.4368 -0.4356 -0.1886 -0.1810 -0.1589 -0.1547 0.0301 0.0348 0.1395 0.1420 0.2278 0.2325 0.2692 0.2708 0.4021 0.4035 0.4442 0.4455 1.1443 1.1457 1.2225 1.2230 1.5165 1.5169 1.5466 1.5477 1.7294 1.7304 1.7527 1.7528 1.9128 1.9132 1.9774 1.9776 2.6070 2.6076 2.6338 2.6340 2.7546 2.7552 2.7970 2.7977 3.9429 3.9433 3.9551 3.9553 4.0128 4.0130 4.0265 4.0269 6.7058 6.7059 6.9272 6.9273 7.4642 7.4645 7.7585 7.7587 9.8025 9.8036 10.3002 10.3009 10.3630 10.3645 10.6990 10.7014 10.7758 10.7765 11.1575 11.1590 11.3010 11.3040 11.5701 11.5718 11.7630 11.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.0917 ( 11588 PWs) bands (ev): -17.1970 -17.1970 -17.1460 -17.1460 -16.9563 -16.9562 -16.8497 -16.8496 -16.3152 -16.3151 -16.1783 -16.1782 -15.8985 -15.8984 -15.8079 -15.8079 -14.6531 -14.6531 -14.6244 -14.6243 -14.5382 -14.5382 -14.5210 -14.5209 -14.0200 -14.0199 -13.9997 -13.9997 -13.9168 -13.9168 -13.9000 -13.9000 -6.8975 -6.8974 -6.7853 -6.7851 -6.3024 -6.3020 -6.0797 -6.0793 -4.9855 -4.9849 -4.7613 -4.7606 -4.1692 -4.1686 -4.0023 -4.0022 -3.4057 -3.4050 -3.3317 -3.3309 -3.1293 -3.1285 -3.0740 -3.0724 -2.3740 -2.3735 -2.3338 -2.3333 -2.1211 -2.1207 -2.1156 -2.1153 -1.2209 -1.2200 -1.1284 -1.1272 -1.0423 -1.0395 -0.9894 -0.9871 -0.7312 -0.7285 -0.6726 -0.6712 -0.5444 -0.5402 -0.4539 -0.4520 -0.2186 -0.2142 -0.1740 -0.1709 0.0745 0.0778 0.1310 0.1334 0.2303 0.2354 0.2545 0.2572 0.4105 0.4127 0.4340 0.4360 1.1636 1.1648 1.2025 1.2032 1.5246 1.5254 1.5396 1.5406 1.7344 1.7353 1.7460 1.7463 1.9304 1.9308 1.9625 1.9627 2.6120 2.6125 2.6249 2.6254 2.7675 2.7682 2.7883 2.7890 3.9455 3.9459 3.9515 3.9519 4.0167 4.0170 4.0235 4.0238 6.7481 6.7483 6.8540 6.8543 7.5554 7.5558 7.6978 7.6981 9.8691 9.8700 10.0567 10.0573 10.6111 10.6123 10.6979 10.7002 10.8120 10.8137 11.0638 11.0653 11.2293 11.2319 11.3936 11.3946 12.0160 12.0169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 11623 PWs) bands (ev): -17.0565 -17.0564 -16.9388 -16.9388 -16.9121 -16.9121 -16.6421 -16.6421 -16.4615 -16.4615 -16.0748 -16.0745 -16.0564 -16.0561 -15.7784 -15.7784 -14.8802 -14.8801 -14.7177 -14.7175 -14.6967 -14.6965 -14.5768 -14.5768 -14.0953 -14.0952 -14.0620 -14.0620 -14.0410 -14.0409 -14.0137 -14.0136 -6.5913 -6.5912 -6.3736 -6.3730 -6.1844 -6.1837 -5.6533 -5.6531 -5.3436 -5.3435 -4.6679 -4.6665 -4.4659 -4.4642 -3.8724 -3.8722 -3.4134 -3.4127 -2.9792 -2.9783 -2.7964 -2.7959 -2.6900 -2.6881 -2.5103 -2.5095 -2.3559 -2.3552 -2.3306 -2.3301 -2.2667 -2.2661 -1.2779 -1.2769 -1.1580 -1.1570 -0.8895 -0.8873 -0.7950 -0.7907 -0.7074 -0.7069 -0.5236 -0.5222 -0.4328 -0.4314 -0.3567 -0.3511 -0.2779 -0.2771 -0.1934 -0.1892 -0.0044 0.0008 0.1968 0.1985 0.2856 0.2905 0.3395 0.3399 0.3680 0.3705 0.6093 0.6099 0.9866 0.9885 1.0666 1.0678 1.2951 1.2956 1.3378 1.3399 1.7631 1.7642 1.8035 1.8042 1.8401 1.8408 1.9505 1.9509 2.0416 2.0423 2.0522 2.0533 2.1527 2.1533 2.2209 2.2217 3.7729 3.7731 3.7999 3.8002 3.8351 3.8353 3.8637 3.8641 7.5966 7.5969 7.7599 7.7601 8.1686 8.1688 8.4795 8.4800 9.8480 9.8505 9.9447 9.9466 10.3874 10.3911 10.5641 10.5647 10.6748 10.6767 10.7711 10.7764 10.9444 10.9476 11.4798 11.4820 11.5283 11.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.0917 ( 11621 PWs) bands (ev): -17.0417 -17.0416 -16.9981 -16.9980 -16.8289 -16.8289 -16.7185 -16.7184 -16.3715 -16.3714 -16.2213 -16.2212 -15.9236 -15.9235 -15.8186 -15.8185 -14.8527 -14.8527 -14.7861 -14.7861 -14.6380 -14.6380 -14.5927 -14.5927 -14.0894 -14.0893 -14.0744 -14.0744 -14.0300 -14.0300 -14.0181 -14.0180 -6.5579 -6.5578 -6.4645 -6.4643 -6.0457 -6.0454 -5.8179 -5.8176 -5.1616 -5.1611 -4.8802 -4.8797 -4.2628 -4.2622 -4.0117 -4.0112 -3.2855 -3.2849 -3.0843 -3.0838 -2.7668 -2.7662 -2.7198 -2.7188 -2.4567 -2.4565 -2.3854 -2.3849 -2.3109 -2.3104 -2.2802 -2.2796 -1.2556 -1.2546 -1.1984 -1.1975 -0.8484 -0.8459 -0.7880 -0.7827 -0.7088 -0.7072 -0.5767 -0.5740 -0.4603 -0.4569 -0.3864 -0.3832 -0.1948 -0.1934 -0.1536 -0.1481 -0.0003 0.0061 0.1426 0.1450 0.2586 0.2605 0.2890 0.2908 0.4843 0.4858 0.5753 0.5765 1.0049 1.0067 1.0446 1.0461 1.3074 1.3085 1.3285 1.3304 1.7699 1.7711 1.7874 1.7881 1.8704 1.8709 1.9212 1.9219 2.0462 2.0472 2.0525 2.0533 2.1720 2.1729 2.2059 2.2067 3.7778 3.7781 3.7903 3.7908 3.8449 3.8454 3.8583 3.8588 7.6269 7.6271 7.7043 7.7045 8.2575 8.2578 8.4082 8.4087 9.8867 9.8887 9.9360 9.9371 10.4198 10.4217 10.5255 10.5263 10.6561 10.6586 10.7316 10.7344 10.9974 10.9986 11.2071 11.2089 11.8229 11.8241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 11613 PWs) bands (ev): -17.0677 -17.0677 -16.9571 -16.9571 -16.8894 -16.8894 -16.6260 -16.6260 -16.4219 -16.4219 -16.0536 -16.0536 -16.0127 -16.0127 -15.7687 -15.7687 -14.7322 -14.7322 -14.6611 -14.6610 -14.5627 -14.5626 -14.5620 -14.5620 -14.3087 -14.3086 -14.2364 -14.2364 -14.1617 -14.1616 -14.1355 -14.1354 -6.5439 -6.5438 -6.4537 -6.4535 -5.9582 -5.9581 -5.4820 -5.4818 -5.3018 -5.3017 -4.6577 -4.6576 -4.1918 -4.1910 -3.8067 -3.8063 -3.3459 -3.3454 -3.2628 -3.2624 -3.2357 -3.2343 -2.8946 -2.8931 -2.5607 -2.5601 -2.3587 -2.3581 -2.2130 -2.2124 -2.1770 -2.1765 -1.2059 -1.2050 -1.0576 -1.0552 -1.0332 -1.0329 -0.9632 -0.9628 -0.7077 -0.7064 -0.4869 -0.4837 -0.4628 -0.4625 -0.3394 -0.3393 -0.1807 -0.1774 -0.0291 -0.0289 0.0091 0.0132 0.2108 0.2159 0.2718 0.2764 0.3624 0.3672 0.4783 0.4807 0.5149 0.5151 0.8973 0.8990 1.0439 1.0450 1.4770 1.4779 1.4890 1.4896 1.6903 1.6910 1.6924 1.6936 1.9417 1.9421 1.9485 1.9487 2.3268 2.3281 2.3461 2.3461 2.6230 2.6241 2.6825 2.6835 3.2361 3.2363 3.2408 3.2410 3.4185 3.4188 3.4227 3.4230 7.1722 7.1723 7.2745 7.2746 8.2114 8.2117 8.4274 8.4279 10.0820 10.0833 10.1158 10.1161 10.2415 10.2431 10.6531 10.6555 10.7192 10.7198 11.0762 11.0772 11.1594 11.1601 11.5130 11.5137 11.9115 11.9118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.0917 ( 11620 PWs) bands (ev): -17.0520 -17.0520 -17.0068 -17.0067 -16.8151 -16.8151 -16.7019 -16.7018 -16.3342 -16.3341 -16.1860 -16.1859 -15.8983 -15.8982 -15.8038 -15.8037 -14.7153 -14.7153 -14.6800 -14.6799 -14.5626 -14.5624 -14.5622 -14.5621 -14.2911 -14.2910 -14.2560 -14.2560 -14.1523 -14.1522 -14.1401 -14.1400 -6.5260 -6.5258 -6.4822 -6.4819 -5.8756 -5.8751 -5.6764 -5.6757 -5.0805 -5.0798 -4.8056 -4.8051 -4.0803 -4.0798 -3.9032 -3.9031 -3.2919 -3.2890 -3.2677 -3.2675 -3.1810 -3.1767 -3.0045 -3.0025 -2.4895 -2.4889 -2.3965 -2.3959 -2.2023 -2.2017 -2.1848 -2.1843 -1.1771 -1.1757 -1.1069 -1.1048 -1.0164 -1.0162 -0.9793 -0.9790 -0.6515 -0.6483 -0.5342 -0.5304 -0.4414 -0.4362 -0.3933 -0.3888 -0.1073 -0.1044 -0.0422 -0.0383 0.0208 0.0244 0.1243 0.1255 0.3366 0.3372 0.3678 0.3709 0.4776 0.4800 0.4954 0.4966 0.9349 0.9365 1.0075 1.0087 1.4819 1.4837 1.4877 1.4894 1.6908 1.6916 1.6919 1.6930 1.9421 1.9425 1.9466 1.9469 2.3307 2.3316 2.3407 2.3410 2.6389 2.6400 2.6686 2.6696 3.2374 3.2375 3.2397 3.2399 3.4195 3.4199 3.4217 3.4219 7.1948 7.1949 7.2455 7.2456 8.2680 8.2683 8.3755 8.3759 10.0852 10.0866 10.0999 10.1013 10.3166 10.3186 10.4835 10.4855 10.8913 10.8919 11.0608 11.0610 11.1323 11.1327 11.3254 11.3264 12.1264 12.1272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 11623 PWs) bands (ev): -16.9082 -16.9082 -16.8171 -16.8171 -16.7619 -16.7619 -16.4830 -16.4830 -16.4558 -16.4558 -16.0539 -16.0536 -16.0289 -16.0287 -15.7634 -15.7633 -14.9136 -14.9136 -14.7347 -14.7346 -14.6881 -14.6880 -14.5940 -14.5940 -14.4158 -14.4156 -14.3708 -14.3706 -14.3376 -14.3373 -14.3016 -14.3015 -6.3136 -6.3134 -6.1007 -6.1004 -5.7548 -5.7545 -5.3510 -5.3505 -5.0781 -5.0777 -4.5572 -4.5562 -4.3084 -4.3070 -3.7231 -3.7230 -3.5428 -3.5418 -3.0438 -3.0430 -2.9347 -2.9328 -2.7163 -2.7145 -2.6879 -2.6866 -2.4930 -2.4923 -2.4250 -2.4241 -2.3379 -2.3372 -1.1269 -1.1262 -1.0327 -1.0315 -0.8369 -0.8353 -0.7460 -0.7457 -0.7166 -0.7154 -0.4967 -0.4948 -0.3635 -0.3601 -0.2993 -0.2958 -0.0566 -0.0548 0.0329 0.0382 0.1991 0.2054 0.2351 0.2402 0.3676 0.3687 0.4353 0.4380 0.4647 0.4667 0.6062 0.6073 0.8963 0.8979 0.9697 0.9724 1.2531 1.2539 1.2819 1.2846 1.7400 1.7410 1.7541 1.7558 1.8136 1.8175 1.9029 1.9063 1.9402 1.9432 1.9545 1.9578 2.1301 2.1320 2.2282 2.2285 2.9260 2.9264 2.9511 2.9516 3.0398 3.0403 3.0765 3.0770 7.8828 7.8831 7.9580 7.9582 8.6886 8.6888 8.9110 8.9115 9.5739 9.5748 9.7309 9.7315 10.4126 10.4149 10.5605 10.5619 10.8160 10.8173 11.0280 11.0323 11.2493 11.2524 11.6474 11.6498 11.7162 11.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.0917 ( 11639 PWs) bands (ev): -16.8955 -16.8954 -16.8584 -16.8584 -16.6978 -16.6978 -16.5935 -16.5934 -16.3320 -16.3319 -16.1876 -16.1875 -15.9061 -15.9060 -15.8036 -15.8036 -14.8806 -14.8805 -14.8027 -14.8026 -14.6403 -14.6402 -14.6047 -14.6047 -14.4061 -14.4060 -14.3848 -14.3847 -14.3256 -14.3255 -14.3089 -14.3088 -6.2750 -6.2748 -6.1758 -6.1754 -5.6526 -5.6523 -5.4719 -5.4717 -4.9411 -4.9406 -4.7153 -4.7149 -4.1536 -4.1529 -3.9175 -3.9169 -3.3371 -3.3357 -3.1152 -3.1133 -2.9216 -2.9199 -2.8587 -2.8569 -2.5607 -2.5601 -2.5041 -2.5034 -2.4069 -2.4063 -2.3605 -2.3600 -1.1083 -1.1074 -1.0623 -1.0611 -0.8261 -0.8241 -0.7868 -0.7842 -0.6431 -0.6420 -0.5301 -0.5280 -0.3760 -0.3707 -0.3045 -0.2994 -0.0274 -0.0235 0.0384 0.0441 0.1834 0.1890 0.2014 0.2060 0.3996 0.4010 0.4291 0.4308 0.5018 0.5030 0.5731 0.5746 0.9117 0.9135 0.9480 0.9505 1.2632 1.2645 1.2779 1.2801 1.7428 1.7440 1.7496 1.7510 1.8356 1.8388 1.8852 1.8863 1.9353 1.9364 1.9468 1.9495 2.1622 2.1634 2.2091 2.2096 2.9311 2.9315 2.9433 2.9438 3.0504 3.0510 3.0684 3.0690 7.8997 7.9000 7.9371 7.9373 8.7395 8.7398 8.8486 8.8491 9.6262 9.6269 9.7035 9.7039 10.4324 10.4335 10.5037 10.5046 10.8773 10.8788 10.9840 10.9852 11.2800 11.2821 11.4356 11.4377 11.9482 11.9500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 11607 PWs) bands (ev): -16.7348 -16.7348 -16.6960 -16.6960 -16.6300 -16.6300 -16.5401 -16.5401 -16.2543 -16.2542 -16.0169 -16.0169 -16.0026 -16.0026 -15.7440 -15.7439 -15.0324 -15.0324 -14.7675 -14.7674 -14.7155 -14.7154 -14.6449 -14.6447 -14.6442 -14.6442 -14.5802 -14.5801 -14.5745 -14.5744 -14.5131 -14.5130 -6.1940 -6.1940 -5.8221 -5.8219 -5.6463 -5.6463 -5.1512 -5.1511 -4.4535 -4.4534 -4.3460 -4.3460 -4.1368 -4.1363 -3.7553 -3.7553 -3.5787 -3.5785 -3.0916 -3.0915 -3.0288 -3.0250 -2.8824 -2.8795 -2.7627 -2.7619 -2.6730 -2.6723 -2.5791 -2.5785 -2.3664 -2.3660 -0.9061 -0.9041 -0.8200 -0.8174 -0.7784 -0.7774 -0.7223 -0.7204 -0.6036 -0.6016 -0.4834 -0.4809 -0.4706 -0.4676 -0.4343 -0.4293 0.2361 0.2409 0.2678 0.2679 0.3719 0.3734 0.4391 0.4403 0.5261 0.5277 0.5669 0.5670 0.7634 0.7644 0.8142 0.8154 0.8582 0.8605 0.8723 0.8732 1.1052 1.1061 1.1322 1.1330 1.6070 1.6073 1.6652 1.6654 1.7873 1.7886 1.7960 1.7969 1.8314 1.8329 1.9111 1.9124 1.9818 1.9820 2.0433 2.0433 2.2204 2.2219 2.2714 2.2721 2.3867 2.3876 2.3985 2.3987 8.2796 8.2796 8.3877 8.3879 8.8725 8.8728 9.0932 9.0934 9.5186 9.5189 9.7561 9.7575 10.2239 10.2259 10.2590 10.2597 11.1930 11.1938 11.4440 11.4449 11.4992 11.4997 11.8519 11.8550 11.8859 11.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.0917 ( 11611 PWs) bands (ev): -16.7283 -16.7283 -16.7106 -16.7106 -16.6052 -16.6051 -16.5625 -16.5625 -16.2159 -16.2158 -16.1249 -16.1248 -15.8892 -15.8891 -15.7873 -15.7872 -14.9849 -14.9849 -14.8737 -14.8736 -14.6462 -14.6457 -14.6449 -14.6449 -14.6252 -14.6247 -14.5824 -14.5824 -14.5720 -14.5719 -14.5383 -14.5383 -6.1394 -6.1392 -5.9863 -5.9859 -5.4521 -5.4512 -5.2368 -5.2361 -4.4398 -4.4396 -4.3927 -4.3926 -4.0602 -4.0598 -3.9070 -3.9068 -3.3769 -3.3753 -3.1567 -3.1534 -3.0098 -3.0077 -2.9478 -2.9463 -2.7604 -2.7594 -2.7360 -2.7352 -2.4762 -2.4757 -2.3920 -2.3917 -0.8914 -0.8893 -0.8531 -0.8506 -0.7549 -0.7529 -0.7308 -0.7287 -0.5837 -0.5817 -0.5324 -0.5308 -0.4394 -0.4366 -0.4297 -0.4256 0.2277 0.2323 0.2446 0.2480 0.4137 0.4164 0.4457 0.4506 0.5231 0.5259 0.5389 0.5400 0.7804 0.7813 0.8055 0.8062 0.8602 0.8620 0.8680 0.8693 1.1135 1.1146 1.1271 1.1282 1.6183 1.6187 1.6464 1.6472 1.7978 1.7992 1.8073 1.8089 1.8311 1.8334 1.8695 1.8715 2.0093 2.0100 2.0351 2.0353 2.2352 2.2365 2.2606 2.2616 2.3893 2.3900 2.3953 2.3957 8.3031 8.3034 8.3564 8.3567 8.9225 8.9230 9.0285 9.0290 9.5911 9.5917 9.7070 9.7080 10.2269 10.2281 10.2468 10.2473 11.2372 11.2384 11.3402 11.3415 11.6072 11.6102 11.7332 11.7361 12.0237 12.0267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0882 ev ! total energy = -611.03617317 Ry Harris-Foulkes estimate = -611.03617318 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -349.70072078 Ry hartree contribution = 244.69363603 Ry xc contribution = -173.20697690 Ry ewald contribution = -332.82211153 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file SiO2.save init_run : 15.70s CPU 8.81s WALL ( 1 calls) electrons : 683.41s CPU 463.07s WALL ( 1 calls) Called by init_run: wfcinit : 14.14s CPU 7.88s WALL ( 1 calls) potinit : 0.31s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 538.78s CPU 386.74s WALL ( 21 calls) sum_band : 131.55s CPU 68.43s WALL ( 21 calls) v_of_rho : 0.38s CPU 0.19s WALL ( 22 calls) v_h : 0.02s CPU 0.01s WALL ( 22 calls) v_xc : 0.36s CPU 0.18s WALL ( 22 calls) newd : 12.28s CPU 7.09s WALL ( 22 calls) mix_rho : 0.38s CPU 0.21s WALL ( 21 calls) Called by c_bands: init_us_2 : 2.65s CPU 1.42s WALL ( 860 calls) cegterg : 507.76s CPU 370.68s WALL ( 420 calls) Called by sum_band: sum_band:bec : 16.55s CPU 8.39s WALL ( 420 calls) addusdens : 4.52s CPU 3.03s WALL ( 21 calls) Called by *egterg: h_psi : 328.11s CPU 206.34s WALL ( 1632 calls) s_psi : 44.56s CPU 34.67s WALL ( 1632 calls) g_psi : 0.54s CPU 0.47s WALL ( 1192 calls) cdiaghg : 81.32s CPU 80.36s WALL ( 1612 calls) cegterg:over : 19.33s CPU 19.25s WALL ( 1192 calls) cegterg:upda : 17.84s CPU 15.74s WALL ( 1192 calls) cegterg:last : 5.81s CPU 5.76s WALL ( 420 calls) cdiaghg:chol : 5.21s CPU 5.20s WALL ( 1612 calls) cdiaghg:inve : 3.79s CPU 3.94s WALL ( 1612 calls) cdiaghg:para : 7.59s CPU 7.49s WALL ( 3224 calls) Called by h_psi: h_psi:vloc : 232.51s CPU 139.27s WALL ( 1632 calls) h_psi:vnl : 94.04s CPU 65.99s WALL ( 1632 calls) add_vuspsi : 49.15s CPU 34.71s WALL ( 1632 calls) General routines calbec : 71.60s CPU 44.84s WALL ( 2052 calls) fft : 0.79s CPU 0.44s WALL ( 666 calls) ffts : 0.14s CPU 0.08s WALL ( 172 calls) fftw : 293.30s CPU 168.40s WALL ( 844760 calls) interpolate : 0.34s CPU 0.18s WALL ( 172 calls) Parallel routines fft_scatter : 107.25s CPU 68.81s WALL ( 845598 calls) PWSCF : 11m45.66s CPU 8m 8.11s WALL This run was terminated on: 1:35:15 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=