Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:25:52 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 92 53 15 6224 2740 409 Max 93 54 16 6231 2766 414 Sum 3327 1935 541 224147 99063 14785 bravais-lattice index = 14 lattice parameter (alat) = 8.4647 a.u. unit-cell volume = 2275.7471 (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)= 8.464706 celldm(2)= 1.800845 celldm(3)= 2.083588 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 1.800845 0.000000 ) a(3) = ( 0.000000 0.000000 2.083588 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.555295 -0.000000 ) b(3) = ( 0.000000 0.000000 0.479941 ) 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., with 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 =( 0.5000000 ) ( 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 ) ( 0.9004226 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0417942 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9004226 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0417942 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9004226 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0417942 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9004226 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0417942 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1599804), wk = 0.0370370 k( 3) = ( 0.0000000 0.1850983 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1850983 0.1599804), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1599804), wk = 0.0740741 k( 7) = ( 0.1666667 0.1850983 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1850983 0.1599804), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1599804), wk = 0.0740741 k( 11) = ( 0.3333333 0.1850983 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1850983 0.1599804), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1599804), wk = 0.0370370 k( 15) = ( -0.5000000 0.1850983 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1850983 0.1599804), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 224147 G-vectors FFT dimensions: ( 50, 90, 108) Smooth grid: 99063 G-vectors FFT dimensions: ( 40, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.68 Mb ( 714, 154) NL pseudopotentials 2.70 Mb ( 357, 496) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.05 Mb ( 6231) G-vector shells 0.02 Mb ( 3124) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.71 Mb ( 714, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 1.65 Mb ( 13500, 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 8.8 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 = 4.1 total cpu time spent up to now is 31.8 secs total energy = -609.18173264 Ry Harris-Foulkes estimate = -613.79538081 Ry estimated scf accuracy < 6.50567564 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 3.5 total cpu time spent up to now is 54.6 secs total energy = -610.97613081 Ry Harris-Foulkes estimate = -613.36359746 Ry estimated scf accuracy < 4.73110472 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 1.1 total cpu time spent up to now is 66.9 secs total energy = -610.98337099 Ry Harris-Foulkes estimate = -611.37743737 Ry estimated scf accuracy < 0.62333460 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 4.8 total cpu time spent up to now is 94.5 secs total energy = -612.03863636 Ry Harris-Foulkes estimate = -612.39698179 Ry estimated scf accuracy < 1.45907687 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 1.1 total cpu time spent up to now is 106.9 secs total energy = -611.87623413 Ry Harris-Foulkes estimate = -612.05991836 Ry estimated scf accuracy < 0.77633546 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 122.7 secs total energy = -611.97979507 Ry Harris-Foulkes estimate = -611.97495221 Ry estimated scf accuracy < 0.11654535 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-05, avg # of iterations = 2.2 total cpu time spent up to now is 136.3 secs total energy = -611.95312801 Ry Harris-Foulkes estimate = -611.98204642 Ry estimated scf accuracy < 0.12533150 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 148.8 secs total energy = -611.94154532 Ry Harris-Foulkes estimate = -611.95715267 Ry estimated scf accuracy < 0.05981754 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 3.1 total cpu time spent up to now is 163.0 secs total energy = -611.94352908 Ry Harris-Foulkes estimate = -611.94547342 Ry estimated scf accuracy < 0.02188171 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 7.0 total cpu time spent up to now is 183.1 secs total energy = -611.94400626 Ry Harris-Foulkes estimate = -611.94684427 Ry estimated scf accuracy < 0.00955730 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-06, avg # of iterations = 6.0 total cpu time spent up to now is 204.8 secs total energy = -611.94579848 Ry Harris-Foulkes estimate = -611.94593573 Ry estimated scf accuracy < 0.00120797 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-07, avg # of iterations = 3.3 total cpu time spent up to now is 221.8 secs total energy = -611.94611456 Ry Harris-Foulkes estimate = -611.94602107 Ry estimated scf accuracy < 0.00051150 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 234.2 secs total energy = -611.94602242 Ry Harris-Foulkes estimate = -611.94612706 Ry estimated scf accuracy < 0.00071374 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 246.6 secs total energy = -611.94596705 Ry Harris-Foulkes estimate = -611.94603697 Ry estimated scf accuracy < 0.00049992 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 1.2 total cpu time spent up to now is 259.2 secs total energy = -611.94588427 Ry Harris-Foulkes estimate = -611.94597902 Ry estimated scf accuracy < 0.00031702 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 2.1 total cpu time spent up to now is 272.9 secs total energy = -611.94587781 Ry Harris-Foulkes estimate = -611.94590659 Ry estimated scf accuracy < 0.00008429 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-08, avg # of iterations = 3.1 total cpu time spent up to now is 291.3 secs total energy = -611.94590050 Ry Harris-Foulkes estimate = -611.94590192 Ry estimated scf accuracy < 0.00000453 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 3.6 total cpu time spent up to now is 309.2 secs total energy = -611.94590074 Ry Harris-Foulkes estimate = -611.94590173 Ry estimated scf accuracy < 0.00000170 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.7 total cpu time spent up to now is 330.4 secs total energy = -611.94590140 Ry Harris-Foulkes estimate = -611.94590148 Ry estimated scf accuracy < 0.00000037 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 1.1 total cpu time spent up to now is 342.8 secs total energy = -611.94590137 Ry Harris-Foulkes estimate = -611.94590141 Ry estimated scf accuracy < 0.00000023 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 1.0 total cpu time spent up to now is 355.2 secs total energy = -611.94590132 Ry Harris-Foulkes estimate = -611.94590138 Ry estimated scf accuracy < 0.00000013 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 3.9 total cpu time spent up to now is 375.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12389 PWs) bands (ev): -18.3346 -18.3346 -17.9821 -17.9821 -17.5187 -17.5187 -17.2244 -17.2244 -17.0246 -17.0246 -16.7311 -16.7311 -16.5758 -16.5758 -16.0895 -16.0895 -16.0742 -16.0742 -15.9988 -15.9988 -15.7683 -15.7683 -15.4418 -15.4418 -15.4212 -15.4212 -15.3859 -15.3859 -15.2269 -15.2269 -15.2130 -15.2130 -8.1181 -8.1181 -7.1105 -7.1105 -6.6790 -6.6790 -6.5835 -6.5835 -5.7273 -5.7273 -5.5432 -5.5432 -4.9869 -4.9869 -4.8537 -4.8537 -4.3031 -4.3031 -4.1364 -4.1364 -3.8045 -3.8045 -3.7842 -3.7842 -3.1258 -3.1258 -2.8976 -2.8976 -2.6691 -2.6691 -2.6473 -2.6473 -2.5139 -2.5139 -2.3160 -2.3160 -2.1311 -2.1311 -1.8042 -1.8042 -1.4745 -1.4745 -1.3083 -1.3083 -1.2079 -1.2079 -1.1594 -1.1594 -1.1440 -1.1440 -1.0934 -1.0934 -0.9833 -0.9833 -0.8136 -0.8136 -0.7542 -0.7542 -0.6485 -0.6485 -0.4781 -0.4781 -0.4085 -0.4085 -0.0414 -0.0414 0.0031 0.0031 0.2565 0.2565 0.9176 0.9176 0.9521 0.9521 0.9719 0.9719 1.1338 1.1338 1.1467 1.1467 1.1699 1.1699 1.3156 1.3156 1.3831 1.3831 1.4925 1.4925 1.4936 1.4936 1.7075 1.7075 1.7425 1.7425 1.9352 1.9352 6.6288 6.6288 8.8376 8.8376 8.8770 8.8770 9.2845 9.2845 9.3427 9.3427 9.8521 9.8521 10.1053 10.1053 10.6092 10.6092 10.8220 10.8220 11.1534 11.1534 11.3278 11.3278 11.4654 11.4654 11.5891 11.5891 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 0.1600 ( 12344 PWs) bands (ev): -18.2698 -18.2698 -18.1037 -18.1037 -17.4439 -17.4439 -17.2357 -17.2357 -17.0404 -17.0404 -16.7286 -16.7286 -16.4805 -16.4805 -16.1908 -16.1908 -16.0815 -16.0815 -16.0491 -16.0491 -15.6478 -15.6478 -15.5031 -15.5031 -15.4067 -15.4067 -15.3924 -15.3924 -15.2238 -15.2238 -15.2169 -15.2169 -7.9042 -7.9042 -7.3465 -7.3465 -6.9106 -6.9106 -6.3709 -6.3709 -5.9433 -5.9433 -5.3772 -5.3772 -4.9193 -4.9193 -4.5527 -4.5527 -4.4463 -4.4463 -4.2703 -4.2703 -3.7775 -3.7775 -3.7614 -3.7614 -3.0800 -3.0800 -2.8602 -2.8602 -2.8533 -2.8533 -2.7305 -2.7305 -2.4533 -2.4533 -2.3534 -2.3534 -2.0635 -2.0635 -1.9065 -1.9065 -1.4403 -1.4403 -1.2989 -1.2989 -1.2401 -1.2401 -1.1848 -1.1848 -1.0321 -1.0321 -0.9709 -0.9709 -0.8561 -0.8561 -0.7246 -0.7246 -0.6863 -0.6863 -0.6736 -0.6736 -0.4880 -0.4880 -0.4024 -0.4024 -0.2325 -0.2325 -0.1833 -0.1833 0.4062 0.4062 0.6886 0.6886 0.9923 0.9923 0.9975 0.9975 1.0735 1.0735 1.0823 1.0823 1.2750 1.2750 1.4134 1.4134 1.4153 1.4153 1.5345 1.5345 1.5563 1.5563 1.6562 1.6562 1.7068 1.7068 1.8189 1.8189 6.9798 6.9798 7.8551 7.8551 9.4672 9.4672 9.4899 9.4899 9.5999 9.5999 9.7713 9.7713 9.9405 9.9405 10.4190 10.4190 10.9936 10.9936 11.0014 11.0014 11.3406 11.3407 11.6821 11.6821 11.8105 11.8109 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 0.1851-0.0000 ( 12389 PWs) bands (ev): -18.2740 -18.2740 -18.1137 -18.1137 -17.3272 -17.3272 -17.1811 -17.1811 -17.0824 -17.0824 -16.9948 -16.9948 -16.3738 -16.3738 -16.1901 -16.1901 -16.0309 -16.0309 -16.0069 -16.0069 -15.6799 -15.6799 -15.5178 -15.5178 -15.4038 -15.4038 -15.3860 -15.3860 -15.2284 -15.2284 -15.2209 -15.2209 -7.9513 -7.9513 -7.5198 -7.5198 -6.4390 -6.4390 -6.2633 -6.2633 -6.0529 -6.0529 -5.7799 -5.7799 -4.7144 -4.7144 -4.6767 -4.6767 -4.4652 -4.4652 -4.2941 -4.2941 -3.7528 -3.7528 -3.7235 -3.7235 -3.0760 -3.0760 -2.9669 -2.9669 -2.6565 -2.6565 -2.6540 -2.6540 -2.4463 -2.4463 -2.3414 -2.3414 -2.0311 -2.0311 -1.8507 -1.8507 -1.4691 -1.4691 -1.3711 -1.3711 -1.1663 -1.1663 -1.1610 -1.1610 -1.0968 -1.0968 -1.0382 -1.0382 -0.9796 -0.9796 -0.8341 -0.8341 -0.7485 -0.7485 -0.6408 -0.6408 -0.6354 -0.6354 -0.5267 -0.5267 -0.0657 -0.0657 -0.0290 -0.0290 0.5845 0.5845 0.7984 0.7984 0.9642 0.9642 0.9918 0.9918 1.0046 1.0046 1.0786 1.0786 1.2424 1.2424 1.2909 1.2909 1.4712 1.4712 1.5170 1.5170 1.5616 1.5616 1.6810 1.6810 1.7183 1.7183 1.8490 1.8490 6.9999 6.9999 7.9175 7.9175 9.0911 9.0911 9.5112 9.5112 9.5846 9.5846 9.6548 9.6548 10.5153 10.5153 10.8007 10.8007 10.8077 10.8077 10.9735 10.9735 11.2296 11.2296 11.2437 11.2437 11.5301 11.5301 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 0.1851 0.1600 ( 12377 PWs) bands (ev): -18.2311 -18.2311 -18.1478 -18.1478 -17.4201 -17.4201 -17.3181 -17.3181 -16.9338 -16.9338 -16.7608 -16.7608 -16.4415 -16.4415 -16.2864 -16.2864 -16.0556 -16.0556 -16.0442 -16.0442 -15.6047 -15.6047 -15.5309 -15.5309 -15.4000 -15.4000 -15.3907 -15.3907 -15.2266 -15.2266 -15.2228 -15.2228 -7.7730 -7.7730 -7.4832 -7.4832 -6.8635 -6.8635 -6.5844 -6.5844 -5.7114 -5.7114 -5.3237 -5.3237 -5.0762 -5.0762 -4.7427 -4.7427 -4.3195 -4.3195 -4.1598 -4.1598 -3.7670 -3.7670 -3.7652 -3.7652 -3.0367 -3.0367 -2.9279 -2.9279 -2.8392 -2.8392 -2.7866 -2.7866 -2.3949 -2.3949 -2.3459 -2.3459 -1.9799 -1.9799 -1.8892 -1.8892 -1.4220 -1.4220 -1.3567 -1.3567 -1.1593 -1.1593 -1.1304 -1.1304 -1.0677 -1.0677 -1.0330 -1.0330 -0.7689 -0.7689 -0.7551 -0.7551 -0.7135 -0.7135 -0.6738 -0.6738 -0.5654 -0.5654 -0.5505 -0.5505 -0.2451 -0.2451 -0.2422 -0.2422 0.6535 0.6535 0.7645 0.7645 0.9243 0.9243 0.9569 0.9569 1.0348 1.0348 1.0884 1.0884 1.2908 1.2908 1.3467 1.3467 1.4703 1.4703 1.5223 1.5223 1.5515 1.5515 1.6454 1.6454 1.7088 1.7088 1.7875 1.7875 7.2718 7.2718 7.7967 7.7967 8.8598 8.8598 9.1793 9.1793 9.8088 9.8088 9.8270 9.8270 10.5301 10.5301 10.6237 10.6237 11.0015 11.0015 11.2051 11.2051 11.2535 11.2535 11.4156 11.4156 11.5705 11.5705 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 = 0.1667-0.0000-0.0000 ( 12373 PWs) bands (ev): -18.2451 -18.2451 -17.8838 -17.8838 -17.4792 -17.4792 -17.2261 -17.2261 -17.0768 -17.0768 -16.6492 -16.6492 -16.5858 -16.5858 -16.1739 -16.1739 -16.1425 -16.1425 -16.0514 -16.0514 -15.7581 -15.7581 -15.4555 -15.4555 -15.4204 -15.4204 -15.3939 -15.3939 -15.3144 -15.3144 -15.3128 -15.3128 -7.9069 -7.9069 -7.1224 -7.1224 -6.7216 -6.7216 -6.4920 -6.4920 -5.8037 -5.8037 -5.3728 -5.3728 -4.9779 -4.9779 -4.8754 -4.8754 -4.2082 -4.2082 -4.1005 -4.1005 -3.9628 -3.9628 -3.9326 -3.9326 -3.1317 -3.1317 -3.0128 -3.0128 -2.9806 -2.9806 -2.6941 -2.6941 -2.2950 -2.2950 -2.1837 -2.1837 -1.8216 -1.8216 -1.7969 -1.7969 -1.6601 -1.6601 -1.5275 -1.5275 -1.4495 -1.4495 -1.1661 -1.1661 -1.0476 -1.0476 -0.9334 -0.9334 -0.8241 -0.8241 -0.6299 -0.6299 -0.6038 -0.6038 -0.5991 -0.5991 -0.5833 -0.5833 -0.4043 -0.4043 -0.0779 -0.0779 -0.0199 -0.0199 0.3707 0.3707 0.7966 0.7966 0.8817 0.8817 0.9410 0.9410 1.0061 1.0061 1.1274 1.1274 1.1877 1.1877 1.2025 1.2025 1.3553 1.3553 1.3613 1.3613 1.5819 1.5819 1.7761 1.7761 1.9466 1.9466 1.9887 1.9887 6.9966 6.9966 8.9236 8.9236 9.0827 9.0827 9.2366 9.2366 9.4820 9.4820 9.9652 9.9652 10.3106 10.3106 10.5972 10.5972 10.8330 10.8330 11.2384 11.2384 11.2513 11.2513 11.5288 11.5288 11.6348 11.6348 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 = 0.1667-0.0000 0.1600 ( 12394 PWs) bands (ev): -18.1807 -18.1807 -18.0126 -18.0126 -17.4117 -17.4117 -17.2313 -17.2313 -17.0348 -17.0348 -16.7268 -16.7268 -16.4741 -16.4741 -16.2604 -16.2604 -16.1538 -16.1538 -16.0837 -16.0837 -15.6504 -15.6504 -15.5097 -15.5097 -15.4112 -15.4112 -15.3995 -15.3995 -15.3162 -15.3162 -15.3147 -15.3147 -7.7155 -7.7155 -7.2217 -7.2217 -6.9490 -6.9490 -6.5158 -6.5158 -5.7929 -5.7929 -5.3433 -5.3433 -4.8785 -4.8785 -4.5815 -4.5815 -4.3325 -4.3325 -4.2238 -4.2238 -3.9566 -3.9566 -3.9359 -3.9359 -3.1158 -3.1158 -2.9827 -2.9827 -2.9493 -2.9493 -2.8530 -2.8530 -2.2597 -2.2597 -2.2010 -2.2010 -1.8675 -1.8675 -1.8516 -1.8516 -1.5301 -1.5301 -1.4959 -1.4959 -1.4396 -1.4396 -1.3112 -1.3112 -0.9790 -0.9790 -0.8952 -0.8952 -0.7927 -0.7927 -0.7329 -0.7329 -0.6273 -0.6273 -0.5279 -0.5279 -0.4040 -0.4040 -0.3091 -0.3091 -0.3050 -0.3050 -0.0086 -0.0086 0.4485 0.4485 0.6597 0.6597 0.9066 0.9066 0.9840 0.9840 1.0056 1.0056 1.0571 1.0571 1.1520 1.1520 1.1534 1.1534 1.4115 1.4115 1.5254 1.5254 1.5293 1.5293 1.7266 1.7266 1.9362 1.9362 1.9698 1.9698 7.2961 7.2961 8.0733 8.0733 9.3815 9.3815 9.5925 9.5925 9.6565 9.6565 9.7447 9.7447 10.2438 10.2438 10.5616 10.5616 11.0297 11.0297 11.1397 11.1397 11.4349 11.4349 11.4378 11.4378 11.6387 11.6387 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 = 0.1667 0.1851-0.0000 ( 12376 PWs) bands (ev): -18.1851 -18.1851 -18.0237 -18.0237 -17.2778 -17.2778 -17.1917 -17.1917 -17.1173 -17.1173 -16.9409 -16.9409 -16.3716 -16.3716 -16.2284 -16.2284 -16.1278 -16.1278 -16.0825 -16.0825 -15.6662 -15.6662 -15.5184 -15.5184 -15.4047 -15.4047 -15.3894 -15.3894 -15.3232 -15.3232 -15.3199 -15.3199 -7.7790 -7.7790 -7.4322 -7.4322 -6.5602 -6.5602 -6.2472 -6.2472 -5.9961 -5.9961 -5.6130 -5.6130 -4.7836 -4.7836 -4.7761 -4.7761 -4.3241 -4.3241 -4.2213 -4.2213 -3.9001 -3.9001 -3.8603 -3.8603 -3.1021 -3.1021 -3.0408 -3.0408 -2.8985 -2.8985 -2.7519 -2.7519 -2.2486 -2.2486 -2.1851 -2.1851 -1.8229 -1.8229 -1.7832 -1.7832 -1.6431 -1.6431 -1.5821 -1.5821 -1.3971 -1.3971 -1.2902 -1.2902 -1.0017 -1.0017 -0.8233 -0.8233 -0.7907 -0.7907 -0.7793 -0.7793 -0.6899 -0.6899 -0.5737 -0.5737 -0.5319 -0.5319 -0.4221 -0.4221 -0.0637 -0.0637 -0.0479 -0.0479 0.5588 0.5588 0.7475 0.7475 0.8759 0.8759 0.9109 0.9109 1.0135 1.0135 1.0525 1.0525 1.1284 1.1284 1.1419 1.1419 1.4246 1.4246 1.4491 1.4491 1.6045 1.6045 1.7376 1.7376 1.9317 1.9317 1.9611 1.9611 7.3260 7.3260 8.1579 8.1579 9.1038 9.1038 9.4987 9.4987 9.6786 9.6786 9.9090 9.9090 10.6318 10.6318 10.7434 10.7434 10.9634 10.9634 10.9831 10.9831 11.2494 11.2494 11.2853 11.2853 11.5465 11.5465 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 = 0.1667 0.1851 0.1600 ( 12375 PWs) bands (ev): -18.1465 -18.1465 -18.0529 -18.0529 -17.3895 -17.3895 -17.2974 -17.2974 -16.9394 -16.9394 -16.7816 -16.7816 -16.4052 -16.4052 -16.2809 -16.2809 -16.2206 -16.2206 -16.0797 -16.0797 -15.6239 -15.6239 -15.5146 -15.5146 -15.4062 -15.4062 -15.3906 -15.3906 -15.3278 -15.3278 -15.3140 -15.3140 -7.6318 -7.6318 -7.3306 -7.3306 -6.9851 -6.9851 -6.4333 -6.4333 -5.8475 -5.8475 -5.1705 -5.1705 -5.1024 -5.1024 -4.6066 -4.6066 -4.3756 -4.3756 -4.0742 -4.0742 -3.9482 -3.9482 -3.9305 -3.9305 -3.1183 -3.1183 -2.9695 -2.9695 -2.9609 -2.9609 -2.8708 -2.8708 -2.2643 -2.2643 -2.1361 -2.1361 -1.8890 -1.8890 -1.8026 -1.8026 -1.5801 -1.5801 -1.5064 -1.5064 -1.3971 -1.3971 -1.3354 -1.3354 -1.0177 -1.0177 -0.8600 -0.8600 -0.7830 -0.7830 -0.6942 -0.6942 -0.5858 -0.5858 -0.5538 -0.5538 -0.4564 -0.4564 -0.3956 -0.3956 -0.3083 -0.3083 -0.0258 -0.0258 0.5374 0.5374 0.7754 0.7754 0.8987 0.8987 0.9266 0.9266 1.0029 1.0029 1.0324 1.0324 1.0779 1.0779 1.1972 1.1972 1.4168 1.4168 1.4551 1.4551 1.5360 1.5360 1.7533 1.7533 1.9356 1.9356 1.9553 1.9553 7.5406 7.5406 8.0846 8.0846 8.8826 8.8826 9.3387 9.3387 9.6908 9.6908 9.9549 9.9549 10.6475 10.6475 10.7598 10.7598 11.0089 11.0089 11.2093 11.2093 11.2852 11.2852 11.4105 11.4105 11.5219 11.5219 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 = 0.3333-0.0000-0.0000 ( 12406 PWs) bands (ev): -17.9960 -17.9960 -17.6213 -17.6213 -17.3850 -17.3850 -17.2473 -17.2473 -17.2413 -17.2413 -16.7121 -16.7121 -16.4196 -16.4196 -16.4033 -16.4033 -16.3337 -16.3337 -15.9735 -15.9735 -15.7961 -15.7961 -15.5467 -15.5467 -15.5049 -15.5049 -15.4755 -15.4755 -15.4146 -15.4146 -15.4017 -15.4017 -7.3781 -7.3781 -7.1285 -7.1285 -6.9359 -6.9359 -6.2897 -6.2897 -5.8177 -5.8177 -5.1273 -5.1273 -5.0003 -5.0003 -4.9706 -4.9706 -4.2173 -4.2173 -4.1884 -4.1884 -4.0334 -4.0334 -4.0127 -4.0127 -3.2789 -3.2789 -3.2089 -3.2089 -3.0854 -3.0854 -2.7519 -2.7519 -1.9652 -1.9652 -1.9462 -1.9462 -1.9405 -1.9405 -1.7723 -1.7723 -1.7477 -1.7477 -1.6503 -1.6503 -1.4269 -1.4269 -1.1541 -1.1541 -0.9605 -0.9605 -0.9443 -0.9443 -0.8561 -0.8561 -0.8517 -0.8517 -0.6706 -0.6706 -0.4939 -0.4939 -0.2454 -0.2454 -0.1469 -0.1469 0.1054 0.1054 0.1519 0.1519 0.4527 0.4527 0.4943 0.4943 0.6247 0.6247 0.6835 0.6835 0.9361 0.9361 0.9385 0.9385 1.1367 1.1367 1.2332 1.2332 1.4568 1.4568 1.5054 1.5054 1.5152 1.5152 1.7220 1.7220 2.1405 2.1405 2.2011 2.2011 7.8475 7.8475 9.0810 9.0810 9.2357 9.2357 9.3317 9.3317 9.8816 9.8816 10.3067 10.3067 10.6917 10.6917 10.7664 10.7664 10.7767 10.7767 10.9113 10.9113 11.2243 11.2243 11.2301 11.2301 11.3585 11.3585 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 = 0.3333-0.0000 0.1600 ( 12389 PWs) bands (ev): -17.9358 -17.9358 -17.7705 -17.7705 -17.3549 -17.3549 -17.2925 -17.2925 -17.0173 -17.0173 -16.7509 -16.7509 -16.5415 -16.5415 -16.5372 -16.5372 -16.1631 -16.1631 -16.0033 -16.0033 -15.6976 -15.6976 -15.5525 -15.5525 -15.5271 -15.5271 -15.5182 -15.5182 -15.4080 -15.4080 -15.4025 -15.4025 -7.2867 -7.2867 -7.0730 -7.0730 -6.9828 -6.9828 -6.5946 -6.5946 -5.6611 -5.6611 -5.3455 -5.3455 -4.7877 -4.7877 -4.6191 -4.6191 -4.3093 -4.3093 -4.2785 -4.2785 -4.0620 -4.0620 -4.0364 -4.0364 -3.2987 -3.2987 -3.2830 -3.2830 -2.9467 -2.9467 -2.8341 -2.8341 -2.0097 -2.0097 -2.0040 -2.0040 -1.9140 -1.9140 -1.8204 -1.8204 -1.6457 -1.6457 -1.5950 -1.5950 -1.4656 -1.4656 -1.3639 -1.3639 -0.9597 -0.9597 -0.9309 -0.9309 -0.8583 -0.8583 -0.7385 -0.7385 -0.6853 -0.6853 -0.4954 -0.4954 -0.2304 -0.2304 -0.2215 -0.2215 0.1578 0.1578 0.2226 0.2226 0.5077 0.5077 0.5666 0.5666 0.6287 0.6287 0.7122 0.7122 0.8199 0.8199 0.8759 0.8759 1.1699 1.1699 1.2158 1.2158 1.4856 1.4856 1.5094 1.5094 1.5648 1.5648 1.6701 1.6701 2.1622 2.1622 2.1918 2.1918 7.9769 7.9769 8.4448 8.4448 9.4205 9.4205 9.8821 9.8821 9.9574 9.9574 10.0331 10.0331 10.4421 10.4421 10.4597 10.4597 10.9284 10.9284 11.0476 11.0476 11.2448 11.2448 11.2618 11.2618 11.4141 11.4141 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 = 0.3333 0.1851-0.0000 ( 12370 PWs) bands (ev): -17.9407 -17.9407 -17.7847 -17.7847 -17.2548 -17.2548 -17.2449 -17.2449 -17.1435 -17.1435 -16.8192 -16.8192 -16.5675 -16.5675 -16.4390 -16.4390 -16.1659 -16.1659 -16.0158 -16.0158 -15.6991 -15.6991 -15.5604 -15.5604 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11.2432 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 = 0.3333 0.1851 0.1600 ( 12386 PWs) bands (ev): -17.9251 -17.9251 -17.7898 -17.7898 -17.3302 -17.3302 -17.2904 -17.2904 -16.9963 -16.9963 -16.8601 -16.8601 -16.5649 -16.5649 -16.3320 -16.3320 -16.2465 -16.2465 -16.0725 -16.0725 -15.6731 -15.6731 -15.5852 -15.5852 -15.5328 -15.5328 -15.4754 -15.4754 -15.4074 -15.4074 -15.3886 -15.3886 -7.3959 -7.3959 -7.2331 -7.2331 -6.7643 -6.7643 -6.3040 -6.3040 -5.9204 -5.9204 -5.2384 -5.2384 -5.0111 -5.0111 -4.6066 -4.6066 -4.2882 -4.2882 -4.2216 -4.2216 -4.1793 -4.1793 -3.8922 -3.8922 -3.3632 -3.3632 -3.1323 -3.1323 -2.9573 -2.9573 -2.8946 -2.8946 -2.0524 -2.0524 -1.9197 -1.9197 -1.8927 -1.8927 -1.7989 -1.7989 -1.7434 -1.7434 -1.5580 -1.5580 -1.4827 -1.4827 -1.3719 -1.3719 -1.2490 -1.2490 -0.9076 -0.9076 -0.6900 -0.6900 -0.6383 -0.6383 -0.5893 -0.5893 -0.4487 -0.4487 -0.3455 -0.3455 -0.0489 -0.0489 0.0398 0.0398 0.2266 0.2266 0.4217 0.4217 0.5967 0.5967 0.6741 0.6741 0.7529 0.7529 0.8263 0.8263 0.8716 0.8716 1.1249 1.1249 1.1502 1.1502 1.4051 1.4051 1.4827 1.4827 1.5622 1.5622 1.7545 1.7545 2.1440 2.1440 2.2079 2.2079 8.0804 8.0804 8.6028 8.6028 9.0756 9.0756 9.7275 9.7275 9.9147 9.9147 10.1003 10.1003 10.5414 10.5414 10.7694 10.7694 10.8930 10.8930 11.0933 11.0933 11.2173 11.2173 11.3241 11.3241 11.3525 11.3525 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 =-0.5000 0.0000 0.0000 ( 12386 PWs) bands (ev): -17.6603 -17.6603 -17.6603 -17.6603 -17.2925 -17.2925 -17.2925 -17.2925 -17.1181 -17.1181 -17.1181 -17.1181 -16.4292 -16.4292 -16.4292 -16.4292 -16.0990 -16.0990 -16.0990 -16.0990 -15.7766 -15.7766 -15.7766 -15.7766 -15.5266 -15.5266 -15.5266 -15.5266 -15.4070 -15.4070 -15.4070 -15.4070 -7.0767 -7.0767 -7.0767 -7.0767 -6.7524 -6.7524 -6.7524 -6.7524 -5.3460 -5.3460 -5.3460 -5.3460 -5.0030 -5.0030 -5.0030 -5.0030 -4.3111 -4.3111 -4.3111 -4.3111 -3.9608 -3.9608 -3.9608 -3.9608 -3.3405 -3.3405 -3.3405 -3.3405 -2.9152 -2.9152 -2.9152 -2.9152 -1.8810 -1.8810 -1.8810 -1.8810 -1.8411 -1.8411 -1.8411 -1.8411 -1.7055 -1.7055 -1.7055 -1.7055 -1.3902 -1.3902 -1.3902 -1.3902 -1.0212 -1.0212 -1.0212 -1.0212 -0.6828 -0.6828 -0.6828 -0.6828 -0.5747 -0.5747 -0.5747 -0.5747 -0.1923 -0.1923 -0.1923 -0.1923 0.3215 0.3215 0.3215 0.3215 0.4525 0.4525 0.4525 0.4525 0.6169 0.6169 0.6169 0.6169 0.6544 0.6544 0.6544 0.6544 1.2319 1.2319 1.2319 1.2319 1.5737 1.5737 1.5737 1.5737 1.5826 1.5826 1.5826 1.5826 2.2403 2.2403 2.2403 2.2403 8.7647 8.7647 8.7647 8.7647 9.2547 9.2547 9.2547 9.2547 10.4418 10.4418 10.4418 10.4418 10.7543 10.7543 10.7543 10.7543 10.8134 10.8134 10.8134 10.8134 11.1532 11.1532 11.1532 11.1540 11.2289 11.2289 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 =-0.5000 0.0000 0.1600 ( 12402 PWs) bands (ev): -17.6428 -17.6428 -17.6423 -17.6423 -17.3928 -17.3928 -17.3917 -17.3917 -16.9416 -16.9416 -16.9406 -16.9406 -16.6183 -16.6183 -16.6182 -16.6182 -15.9497 -15.9497 -15.9477 -15.9477 -15.8112 -15.8112 -15.8096 -15.8096 -15.5508 -15.5508 -15.5506 -15.5506 -15.4052 -15.4052 -15.4051 -15.4051 -7.0936 -7.0936 -7.0929 -7.0929 -6.7379 -6.7379 -6.7365 -6.7365 -5.4973 -5.4973 -5.4951 -5.4951 -4.7092 -4.7092 -4.7057 -4.7057 -4.3989 -4.3989 -4.3968 -4.3968 -3.9542 -3.9542 -3.9538 -3.9538 -3.4140 -3.4140 -3.4135 -3.4135 -2.8628 -2.8628 -2.8625 -2.8625 -1.9652 -1.9652 -1.9644 -1.9644 -1.8965 -1.8965 -1.8958 -1.8958 -1.6585 -1.6585 -1.6580 -1.6580 -1.3840 -1.3840 -1.3823 -1.3823 -0.9987 -0.9987 -0.9981 -0.9981 -0.7799 -0.7799 -0.7766 -0.7766 -0.5024 -0.5024 -0.4989 -0.4989 -0.2473 -0.2473 -0.2464 -0.2464 0.3474 0.3474 0.3507 0.3507 0.5302 0.5302 0.5347 0.5347 0.5773 0.5773 0.5829 0.5829 0.6971 0.6971 0.6997 0.6997 1.2257 1.2257 1.2263 1.2263 1.5548 1.5548 1.5548 1.5548 1.6050 1.6050 1.6053 1.6053 2.2445 2.2445 2.2445 2.2445 8.4907 8.4907 8.4910 8.4910 9.7298 9.7298 9.7328 9.7328 10.3297 10.3297 10.3314 10.3314 10.4700 10.4700 10.4716 10.4716 10.5988 10.5988 10.5999 10.5999 11.1826 11.1826 11.1830 11.1830 11.4728 11.4731 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 =-0.5000 0.1851 0.0000 ( 12388 PWs) bands (ev): -17.6492 -17.6492 -17.6487 -17.6487 -17.3810 -17.3810 -17.3794 -17.3794 -16.9395 -16.9395 -16.9367 -16.9367 -16.6283 -16.6283 -16.6261 -16.6261 -15.9626 -15.9626 -15.9614 -15.9614 -15.8132 -15.8132 -15.8123 -15.8123 -15.5437 -15.5437 -15.5435 -15.5435 -15.3950 -15.3950 -15.3950 -15.3950 -7.2788 -7.2788 -7.2783 -7.2783 -6.3899 -6.3899 -6.3880 -6.3880 -5.5056 -5.5056 -5.5024 -5.5024 -5.0903 -5.0903 -5.0883 -5.0883 -4.2962 -4.2962 -4.2957 -4.2957 -3.9340 -3.9340 -3.9339 -3.9339 -3.2192 -3.2192 -3.2191 -3.2191 -2.9961 -2.9961 -2.9958 -2.9958 -1.9636 -1.9636 -1.9616 -1.9616 -1.7911 -1.7911 -1.7877 -1.7877 -1.6313 -1.6313 -1.6298 -1.6298 -1.3918 -1.3918 -1.3899 -1.3899 -1.2134 -1.2134 -1.2116 -1.2116 -0.7150 -0.7150 -0.7137 -0.7137 -0.2897 -0.2897 -0.2890 -0.2890 -0.1406 -0.1406 -0.1383 -0.1383 0.2181 0.2181 0.2210 0.2210 0.5042 0.5042 0.5045 0.5045 0.5414 0.5414 0.5414 0.5414 0.6454 0.6454 0.6475 0.6475 1.1758 1.1758 1.1771 1.1771 1.5753 1.5753 1.5768 1.5768 1.5987 1.5987 1.6000 1.6000 2.2407 2.2407 2.2407 2.2407 8.8382 8.8382 8.8391 8.8391 9.2322 9.2322 9.2332 9.2332 10.3333 10.3333 10.3336 10.3336 10.7165 10.7165 10.7166 10.7166 10.7541 10.7541 10.7541 10.7541 11.2037 11.2037 11.2037 11.2038 11.4809 11.4820 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 =-0.5000 0.1851 0.1600 ( 12396 PWs) bands (ev): -17.7480 -17.7480 -17.4742 -17.4742 -17.4502 -17.4502 -17.2928 -17.2928 -17.1261 -17.1261 -16.9332 -16.9332 -16.6866 -16.6866 -16.3865 -16.3865 -16.1074 -16.1074 -15.9455 -15.9455 -15.8117 -15.8117 -15.7727 -15.7727 -15.6149 -15.6149 -15.4708 -15.4708 -15.4062 -15.4062 -15.3877 -15.3877 -7.4058 -7.4058 -7.1065 -7.1065 -6.5332 -6.5332 -6.2860 -6.2860 -5.8703 -5.8703 -5.3318 -5.3318 -4.9349 -4.9349 -4.8457 -4.8457 -4.3708 -4.3708 -4.2519 -4.2519 -4.0703 -4.0703 -3.8258 -3.8258 -3.4920 -3.4920 -3.1685 -3.1685 -2.9180 -2.9180 -2.9084 -2.9084 -2.0143 -2.0143 -1.9580 -1.9580 -1.9465 -1.9465 -1.8171 -1.8171 -1.7947 -1.7947 -1.4796 -1.4796 -1.3867 -1.3867 -1.3418 -1.3418 -1.3134 -1.3134 -0.9581 -0.9581 -0.8238 -0.8238 -0.6031 -0.6031 -0.4879 -0.4879 -0.4387 -0.4387 -0.1522 -0.1522 -0.0279 -0.0279 0.1745 0.1745 0.3203 0.3203 0.4244 0.4244 0.4666 0.4666 0.6322 0.6322 0.6395 0.6395 0.6827 0.6827 0.8013 0.8013 1.1357 1.1357 1.1966 1.1966 1.3816 1.3816 1.5291 1.5291 1.6345 1.6345 1.7383 1.7383 2.1976 2.1976 2.2928 2.2928 8.3925 8.3925 8.6626 8.6626 9.6025 9.6025 9.9725 9.9725 10.2715 10.2715 10.2737 10.2737 10.3859 10.3859 10.5062 10.5062 10.5740 10.5740 10.7673 10.7673 11.0161 11.0161 11.0215 11.0215 11.5051 11.5051 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 4.2881 ev ! total energy = -611.94590136 Ry Harris-Foulkes estimate = -611.94590137 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -460.37453336 Ry hartree contribution = 295.09088950 Ry xc contribution = -172.58394661 Ry ewald contribution = -274.07831089 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file SiO2.save init_run : 12.76s CPU 7.22s WALL ( 1 calls) electrons : 522.07s CPU 366.69s WALL ( 1 calls) Called by init_run: wfcinit : 11.17s CPU 6.27s WALL ( 1 calls) potinit : 0.33s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 408.13s CPU 305.78s WALL ( 22 calls) sum_band : 100.09s CPU 52.75s WALL ( 22 calls) v_of_rho : 0.47s CPU 0.25s WALL ( 23 calls) v_h : 0.05s CPU 0.02s WALL ( 23 calls) v_xc : 0.42s CPU 0.23s WALL ( 23 calls) newd : 12.98s CPU 7.56s WALL ( 23 calls) mix_rho : 0.49s CPU 0.25s WALL ( 22 calls) Called by c_bands: init_us_2 : 2.20s CPU 1.18s WALL ( 720 calls) cegterg : 380.66s CPU 291.50s WALL ( 352 calls) Called by sum_band: sum_band:bec : 13.76s CPU 6.99s WALL ( 352 calls) addusdens : 4.98s CPU 3.32s WALL ( 22 calls) Called by *egterg: h_psi : 254.94s CPU 172.14s WALL ( 1342 calls) s_psi : 32.47s CPU 27.72s WALL ( 1342 calls) g_psi : 0.35s CPU 0.36s WALL ( 974 calls) cdiaghg : 55.11s CPU 55.31s WALL ( 1326 calls) cegterg:over : 14.08s CPU 14.12s WALL ( 974 calls) cegterg:upda : 11.86s CPU 11.23s WALL ( 974 calls) cegterg:last : 4.74s CPU 4.69s WALL ( 352 calls) cdiaghg:chol : 3.54s CPU 3.58s WALL ( 1326 calls) cdiaghg:inve : 2.65s CPU 2.69s WALL ( 1326 calls) cdiaghg:para : 4.87s CPU 4.95s WALL ( 2652 calls) Called by h_psi: h_psi:vloc : 180.78s CPU 118.27s WALL ( 1342 calls) h_psi:vnl : 73.09s CPU 53.00s WALL ( 1342 calls) add_vuspsi : 37.33s CPU 27.65s WALL ( 1342 calls) General routines calbec : 58.68s CPU 37.01s WALL ( 1694 calls) fft : 1.02s CPU 0.53s WALL ( 697 calls) ffts : 0.14s CPU 0.08s WALL ( 180 calls) fftw : 218.29s CPU 135.59s WALL ( 661944 calls) interpolate : 0.41s CPU 0.21s WALL ( 180 calls) Parallel routines fft_scatter : 79.64s CPU 53.40s WALL ( 662821 calls) PWSCF : 9m 0.84s CPU 6m39.93s WALL This run was terminated on: 1:32:32 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=