Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:23:42 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 115 66 18 7411 3258 482 Max 116 67 19 7418 3289 489 Sum 4155 2409 677 266895 117925 17503 bravais-lattice index = 14 lattice parameter (alat) = 12.7511 a.u. unit-cell volume = 2710.0918 (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)= 12.751135 celldm(2)= 1.000000 celldm(3)= 1.318508 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.130768 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.130768 0.991413 0.000000 ) a(3) = ( 0.000000 0.000000 1.318508 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.131901 -0.000000 ) b(2) = ( 0.000000 1.008661 -0.000000 ) b(3) = ( 0.000000 0.000000 0.758433 ) 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) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2528110), wk = 0.0416667 k( 3) = ( 0.0000000 0.2521653 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2521653 0.2528110), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5043307 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5043307 0.2528110), wk = 0.0416667 k( 7) = ( 0.2500000 0.0329752 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0329752 0.2528110), wk = 0.0416667 k( 9) = ( 0.2500000 0.2851405 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2851405 0.2528110), wk = 0.0416667 k( 11) = ( 0.2500000 -0.4713555 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4713555 0.2528110), wk = 0.0416667 k( 13) = ( 0.2500000 -0.2191902 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2191902 0.2528110), wk = 0.0416667 k( 15) = ( -0.5000000 -0.0659504 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0659504 0.2528110), wk = 0.0416667 k( 17) = ( -0.5000000 0.1862150 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.1862150 0.2528110), wk = 0.0416667 k( 19) = ( -0.5000000 -0.5702810 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5702810 0.2528110), wk = 0.0416667 k( 21) = ( 0.0000000 -0.2521653 0.2528110), wk = 0.0416667 k( 22) = ( -0.2500000 -0.0329752 0.2528110), wk = 0.0416667 k( 23) = ( -0.2500000 -0.2851405 0.2528110), wk = 0.0416667 k( 24) = ( -0.2500000 0.4713555 0.2528110), wk = 0.0416667 k( 25) = ( -0.2500000 0.2191902 0.2528110), wk = 0.0416667 k( 26) = ( 0.5000000 -0.1862150 0.2528110), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 21) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0416667 k( 22) = ( -0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 23) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.2500000 0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( -0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 26) = ( 0.5000000 -0.2500000 0.3333333), wk = 0.0416667 Dense grid: 266895 G-vectors FFT dimensions: ( 75, 75, 100) Smooth grid: 117925 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.00 Mb ( 852, 154) NL pseudopotentials 3.22 Mb ( 426, 496) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.06 Mb ( 7418) G-vector shells 0.03 Mb ( 3400) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.01 Mb ( 852, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 2.06 Mb ( 16875, 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 15.4 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 57.0 secs total energy = -609.45088805 Ry Harris-Foulkes estimate = -614.33812477 Ry estimated scf accuracy < 6.85796212 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-03, avg # of iterations = 3.0 total cpu time spent up to now is 97.8 secs total energy = -611.45578495 Ry Harris-Foulkes estimate = -613.92949139 Ry estimated scf accuracy < 4.89300696 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 1.0 total cpu time spent up to now is 121.8 secs total energy = -611.40151938 Ry Harris-Foulkes estimate = -611.85109390 Ry estimated scf accuracy < 0.67595364 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 4.8 total cpu time spent up to now is 171.7 secs total energy = -612.43120776 Ry Harris-Foulkes estimate = -612.99270321 Ry estimated scf accuracy < 1.74150921 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 196.2 secs total energy = -612.31205565 Ry Harris-Foulkes estimate = -612.47813951 Ry estimated scf accuracy < 0.69168990 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 3.0 total cpu time spent up to now is 228.6 secs total energy = -612.45752157 Ry Harris-Foulkes estimate = -612.45692714 Ry estimated scf accuracy < 0.04858216 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.80E-05, avg # of iterations = 14.1 total cpu time spent up to now is 280.0 secs total energy = -612.45653763 Ry Harris-Foulkes estimate = -612.46201060 Ry estimated scf accuracy < 0.04976389 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-05, avg # of iterations = 3.1 total cpu time spent up to now is 308.2 secs total energy = -612.45292459 Ry Harris-Foulkes estimate = -612.45721607 Ry estimated scf accuracy < 0.03462166 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 332.5 secs total energy = -612.44364155 Ry Harris-Foulkes estimate = -612.45356670 Ry estimated scf accuracy < 0.02372922 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 7.4 total cpu time spent up to now is 369.5 secs total energy = -612.44667278 Ry Harris-Foulkes estimate = -612.44700823 Ry estimated scf accuracy < 0.00186490 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.46E-06, avg # of iterations = 9.0 total cpu time spent up to now is 429.2 secs total energy = -612.44931185 Ry Harris-Foulkes estimate = -612.44937537 Ry estimated scf accuracy < 0.00011516 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-08, avg # of iterations = 5.4 total cpu time spent up to now is 462.6 secs total energy = -612.44935106 Ry Harris-Foulkes estimate = -612.44933313 Ry estimated scf accuracy < 0.00002303 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 4.1 total cpu time spent up to now is 511.0 secs total energy = -612.44937965 Ry Harris-Foulkes estimate = -612.44941291 Ry estimated scf accuracy < 0.00025782 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 1.0 total cpu time spent up to now is 535.2 secs total energy = -612.44931066 Ry Harris-Foulkes estimate = -612.44938069 Ry estimated scf accuracy < 0.00019046 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 3.1 total cpu time spent up to now is 576.3 secs total energy = -612.44933818 Ry Harris-Foulkes estimate = -612.44933884 Ry estimated scf accuracy < 0.00001357 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 4.4 total cpu time spent up to now is 613.9 secs total energy = -612.44934300 Ry Harris-Foulkes estimate = -612.44934178 Ry estimated scf accuracy < 0.00002423 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 1.2 total cpu time spent up to now is 638.5 secs total energy = -612.44932784 Ry Harris-Foulkes estimate = -612.44934325 Ry estimated scf accuracy < 0.00002749 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.6 total cpu time spent up to now is 680.6 secs total energy = -612.44934309 Ry Harris-Foulkes estimate = -612.44933452 Ry estimated scf accuracy < 0.00000141 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 4.0 total cpu time spent up to now is 730.3 secs total energy = -612.44933528 Ry Harris-Foulkes estimate = -612.44935090 Ry estimated scf accuracy < 0.00005433 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 4.0 total cpu time spent up to now is 776.8 secs total energy = -612.44933174 Ry Harris-Foulkes estimate = -612.44933809 Ry estimated scf accuracy < 0.00001308 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.9 total cpu time spent up to now is 822.1 secs total energy = -612.44933406 Ry Harris-Foulkes estimate = -612.44933407 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 4.0 total cpu time spent up to now is 870.5 secs total energy = -612.44933405 Ry Harris-Foulkes estimate = -612.44933410 Ry estimated scf accuracy < 0.00000011 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 3.0 total cpu time spent up to now is 912.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14731 PWs) bands (ev): -19.3955 -19.3955 -18.9775 -18.9775 -18.5045 -18.5045 -18.4983 -18.4983 -18.4692 -18.4692 -17.9751 -17.9751 -17.9564 -17.9564 -17.8992 -17.8992 -17.3387 -17.3387 -17.3237 -17.3237 -17.3103 -17.3103 -17.2897 -17.2897 -17.2790 -17.2790 -17.2709 -17.2709 -17.2564 -17.2564 -17.2477 -17.2477 -8.8399 -8.8399 -8.6652 -8.6652 -8.5780 -8.5780 -7.7593 -7.7593 -7.6301 -7.6301 -7.1224 -7.1224 -6.4340 -6.4340 -5.8560 -5.8560 -5.7319 -5.7319 -5.4809 -5.4809 -5.4129 -5.4129 -5.3641 -5.3641 -5.3361 -5.3361 -5.3044 -5.3044 -5.1586 -5.1586 -4.8841 -4.8841 -3.2580 -3.2580 -3.1839 -3.1839 -2.9359 -2.9359 -2.6835 -2.6835 -2.6046 -2.6046 -2.5712 -2.5712 -2.5579 -2.5579 -2.5387 -2.5387 -2.3683 -2.3683 -2.0168 -2.0168 -1.9059 -1.9059 -1.8977 -1.8977 -1.8756 -1.8756 -1.8576 -1.8576 -1.8472 -1.8472 -1.7033 -1.7033 -1.5468 -1.5468 -1.5235 -1.5235 -1.4519 -1.4519 -1.4019 -1.4019 -1.1409 -1.1409 -1.0994 -1.0994 -1.0133 -1.0133 -0.8268 -0.8268 -0.7655 -0.7655 -0.7399 -0.7399 -0.6205 -0.6205 -0.5691 -0.5691 -0.4659 -0.4659 -0.2022 -0.2022 0.2160 0.2160 0.2740 0.2740 5.8024 5.8024 8.0851 8.0851 8.1422 8.1422 8.6744 8.6744 8.9046 8.9046 9.1837 9.1837 9.4588 9.4588 9.7459 9.7459 9.7559 9.7559 9.9881 9.9881 10.0029 10.0029 10.1548 10.1549 10.1847 10.1871 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 0.2528 ( 14721 PWs) bands (ev): -19.3243 -19.3243 -19.1346 -19.1346 -18.5013 -18.5013 -18.4982 -18.4982 -18.2753 -18.2753 -18.0099 -18.0099 -17.9746 -17.9746 -17.9653 -17.9653 -17.3349 -17.3349 -17.3273 -17.3273 -17.2975 -17.2975 -17.2876 -17.2876 -17.2825 -17.2825 -17.2778 -17.2778 -17.2534 -17.2534 -17.2492 -17.2492 -8.6625 -8.6625 -8.6299 -8.6299 -8.6224 -8.6224 -8.1180 -8.1180 -7.4842 -7.4842 -7.2339 -7.2339 -6.1924 -6.1924 -5.9364 -5.9364 -5.6443 -5.6443 -5.4907 -5.4907 -5.4590 -5.4590 -5.4427 -5.4427 -5.3068 -5.3068 -5.1781 -5.1781 -5.1733 -5.1733 -4.9864 -4.9864 -3.2421 -3.2421 -3.2040 -3.2040 -2.8363 -2.8363 -2.6627 -2.6627 -2.6162 -2.6162 -2.5409 -2.5409 -2.5378 -2.5378 -2.4541 -2.4541 -2.4411 -2.4411 -2.0953 -2.0953 -1.9595 -1.9595 -1.9293 -1.9293 -1.9047 -1.9047 -1.8945 -1.8945 -1.8283 -1.8283 -1.7107 -1.7107 -1.5856 -1.5856 -1.4540 -1.4540 -1.3930 -1.3930 -1.3793 -1.3793 -1.1678 -1.1678 -1.1108 -1.1108 -1.1085 -1.1085 -1.0734 -1.0734 -0.7280 -0.7280 -0.6980 -0.6980 -0.5934 -0.5934 -0.5464 -0.5464 -0.2336 -0.2336 -0.0274 -0.0274 0.0758 0.0758 0.1916 0.1916 6.1283 6.1283 6.9818 6.9818 8.7552 8.7552 8.8823 8.8823 9.1687 9.1687 9.2640 9.2640 9.4921 9.4921 9.5190 9.5190 9.8561 9.8561 9.8804 9.8804 9.9006 9.9006 9.9581 9.9581 10.1214 10.1214 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 0.2522-0.0000 ( 14721 PWs) bands (ev): -19.3250 -19.3250 -18.9647 -18.9647 -18.7166 -18.7166 -18.5169 -18.5169 -18.3704 -18.3704 -18.1899 -18.1899 -17.8080 -17.8080 -17.7739 -17.7739 -17.3350 -17.3350 -17.3181 -17.3181 -17.3123 -17.3123 -17.2917 -17.2917 -17.2814 -17.2814 -17.2664 -17.2664 -17.2601 -17.2601 -17.2493 -17.2493 -8.9788 -8.9788 -8.9376 -8.9376 -8.1910 -8.1910 -7.8172 -7.8172 -7.6280 -7.6280 -6.9271 -6.9271 -6.4342 -6.4342 -5.7884 -5.7884 -5.7766 -5.7766 -5.5554 -5.5554 -5.4592 -5.4592 -5.3972 -5.3972 -5.3573 -5.3573 -5.2535 -5.2535 -5.1420 -5.1420 -4.9135 -4.9135 -3.2276 -3.2276 -3.2043 -3.2043 -2.8660 -2.8660 -2.8030 -2.8030 -2.5872 -2.5872 -2.5579 -2.5579 -2.4883 -2.4883 -2.4482 -2.4482 -2.2659 -2.2659 -2.0652 -2.0652 -2.0366 -2.0366 -2.0171 -2.0171 -1.9375 -1.9375 -1.8600 -1.8600 -1.8224 -1.8224 -1.7689 -1.7689 -1.6058 -1.6058 -1.5573 -1.5573 -1.4390 -1.4390 -1.3639 -1.3639 -1.3276 -1.3276 -1.1402 -1.1402 -1.1251 -1.1251 -0.7462 -0.7462 -0.6720 -0.6720 -0.6172 -0.6172 -0.5462 -0.5462 -0.4287 -0.4287 -0.2891 -0.2891 -0.1647 -0.1647 0.1343 0.1343 0.1373 0.1373 6.1315 6.1315 8.0676 8.0676 8.2852 8.2852 8.3178 8.3178 8.8514 8.8514 9.2225 9.2225 9.3871 9.3871 9.5993 9.5993 9.6407 9.6407 9.9662 9.9662 10.0292 10.0292 10.0842 10.0842 10.2028 10.2028 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 0.2522 0.2528 ( 14729 PWs) bands (ev): -19.2574 -19.2574 -19.0841 -19.0841 -18.7090 -18.7090 -18.5902 -18.5902 -18.2243 -18.2243 -18.0869 -18.0869 -17.8859 -17.8859 -17.8347 -17.8347 -17.3305 -17.3305 -17.3217 -17.3217 -17.3019 -17.3019 -17.2902 -17.2902 -17.2843 -17.2843 -17.2753 -17.2753 -17.2554 -17.2554 -17.2499 -17.2499 -8.8662 -8.8662 -8.7718 -8.7718 -8.4422 -8.4422 -8.1813 -8.1813 -7.3152 -7.3152 -6.9823 -6.9823 -6.2580 -6.2580 -5.9707 -5.9707 -5.6245 -5.6245 -5.5343 -5.5343 -5.4800 -5.4800 -5.4109 -5.4109 -5.3085 -5.3085 -5.2436 -5.2436 -5.1548 -5.1548 -5.0146 -5.0146 -3.2201 -3.2201 -3.2017 -3.2017 -2.7861 -2.7861 -2.6774 -2.6774 -2.6082 -2.6082 -2.5361 -2.5361 -2.4981 -2.4981 -2.4644 -2.4644 -2.3763 -2.3763 -2.2565 -2.2565 -2.0044 -2.0044 -1.9748 -1.9748 -1.9160 -1.9160 -1.8734 -1.8734 -1.8260 -1.8260 -1.7727 -1.7727 -1.6501 -1.6501 -1.5710 -1.5710 -1.4756 -1.4756 -1.3879 -1.3879 -1.2773 -1.2773 -1.2166 -1.2166 -0.9601 -0.9601 -0.8326 -0.8326 -0.6524 -0.6524 -0.5619 -0.5619 -0.4744 -0.4744 -0.4115 -0.4115 -0.3005 -0.3005 -0.0604 -0.0604 -0.0031 -0.0031 0.1150 0.1150 6.4328 6.4328 7.2320 7.2320 8.2513 8.2513 8.6589 8.6589 9.1840 9.1840 9.2321 9.2321 9.3647 9.3647 9.5239 9.5239 9.8459 9.8459 9.8876 9.8876 9.9981 9.9981 10.0762 10.0762 10.1772 10.1772 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 = 0.0000-0.5043 0.0000 ( 14770 PWs) bands (ev): -19.1341 -19.1341 -19.1341 -19.1341 -18.6694 -18.6694 -18.6694 -18.6694 -18.3072 -18.3072 -18.3072 -18.3072 -17.7169 -17.7169 -17.7169 -17.7169 -17.3254 -17.3254 -17.3254 -17.3254 -17.2995 -17.2995 -17.2995 -17.2995 -17.2688 -17.2688 -17.2687 -17.2687 -17.2622 -17.2622 -17.2622 -17.2622 -9.0687 -9.0687 -9.0687 -9.0687 -7.9710 -7.9710 -7.9710 -7.9710 -7.2230 -7.2230 -7.2230 -7.2230 -6.0591 -6.0591 -6.0591 -6.0591 -5.6010 -5.6010 -5.6010 -5.6010 -5.5579 -5.5579 -5.5579 -5.5579 -5.2816 -5.2816 -5.2816 -5.2816 -5.0153 -5.0153 -5.0153 -5.0153 -3.1998 -3.1998 -3.1998 -3.1998 -2.8455 -2.8455 -2.8455 -2.8455 -2.5559 -2.5559 -2.5559 -2.5559 -2.3204 -2.3204 -2.3204 -2.3204 -2.2629 -2.2629 -2.2629 -2.2629 -2.1142 -2.1142 -2.1142 -2.1142 -1.9446 -1.9446 -1.9446 -1.9446 -1.7962 -1.7962 -1.7962 -1.7962 -1.6266 -1.6266 -1.6266 -1.6266 -1.3992 -1.3992 -1.3992 -1.3992 -1.3280 -1.3280 -1.3280 -1.3280 -1.0235 -1.0235 -1.0235 -1.0235 -0.4006 -0.4006 -0.4006 -0.4006 -0.3032 -0.3032 -0.3032 -0.3032 -0.1933 -0.1933 -0.1933 -0.1933 -0.0517 -0.0517 -0.0517 -0.0517 6.9883 6.9883 6.9883 6.9883 8.6353 8.6353 8.6354 8.6354 8.9445 8.9445 8.9446 8.9446 9.3116 9.3116 9.3116 9.3116 9.5809 9.5809 9.5809 9.5809 10.1421 10.1421 10.1421 10.1425 10.1925 10.1925 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 = 0.0000-0.5043 0.2528 ( 14748 PWs) bands (ev): -19.0935 -19.0935 -19.0932 -19.0932 -18.7947 -18.7947 -18.7944 -18.7944 -18.1563 -18.1563 -18.1558 -18.1558 -17.7879 -17.7879 -17.7867 -17.7867 -17.3199 -17.3199 -17.3197 -17.3197 -17.3010 -17.3010 -17.2992 -17.2992 -17.2810 -17.2810 -17.2795 -17.2795 -17.2553 -17.2553 -17.2520 -17.2520 -8.9294 -8.9294 -8.9287 -8.9287 -8.2983 -8.2983 -8.2975 -8.2975 -6.9637 -6.9637 -6.9630 -6.9630 -6.1606 -6.1606 -6.1581 -6.1581 -5.5755 -5.5755 -5.5746 -5.5746 -5.4727 -5.4727 -5.4711 -5.4711 -5.2878 -5.2878 -5.2853 -5.2853 -5.0958 -5.0958 -5.0935 -5.0935 -3.1884 -3.1884 -3.1874 -3.1874 -2.7466 -2.7466 -2.7466 -2.7466 -2.5519 -2.5519 -2.5482 -2.5482 -2.4389 -2.4389 -2.4386 -2.4386 -2.3428 -2.3428 -2.3369 -2.3369 -2.0747 -2.0747 -2.0725 -2.0725 -1.9386 -1.9386 -1.9381 -1.9381 -1.8158 -1.8158 -1.8119 -1.8119 -1.6364 -1.6364 -1.6356 -1.6356 -1.4716 -1.4716 -1.4679 -1.4679 -1.3155 -1.3155 -1.3153 -1.3153 -0.7824 -0.7824 -0.7792 -0.7792 -0.4561 -0.4561 -0.4536 -0.4536 -0.3693 -0.3693 -0.3652 -0.3652 -0.1988 -0.1988 -0.1937 -0.1937 -0.0593 -0.0593 -0.0584 -0.0584 7.2283 7.2283 7.2284 7.2284 7.9219 7.9219 7.9222 7.9222 9.2859 9.2859 9.2874 9.2874 9.4771 9.4771 9.4811 9.4811 9.6991 9.6991 9.7008 9.7008 10.1612 10.1612 10.1614 10.1614 10.2244 10.2246 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 = 0.2500 0.0330-0.0000 ( 14721 PWs) bands (ev): -19.3250 -19.3250 -18.9647 -18.9647 -18.7166 -18.7166 -18.5169 -18.5169 -18.3704 -18.3704 -18.1899 -18.1899 -17.8080 -17.8080 -17.7739 -17.7739 -17.3350 -17.3350 -17.3181 -17.3181 -17.3123 -17.3123 -17.2917 -17.2917 -17.2814 -17.2814 -17.2664 -17.2664 -17.2601 -17.2601 -17.2493 -17.2493 -8.9788 -8.9788 -8.9377 -8.9377 -8.1910 -8.1910 -7.8172 -7.8172 -7.6280 -7.6280 -6.9271 -6.9271 -6.4342 -6.4342 -5.7884 -5.7884 -5.7766 -5.7766 -5.5554 -5.5554 -5.4592 -5.4592 -5.3972 -5.3972 -5.3573 -5.3573 -5.2535 -5.2535 -5.1420 -5.1420 -4.9135 -4.9135 -3.2276 -3.2276 -3.2043 -3.2043 -2.8660 -2.8660 -2.8030 -2.8030 -2.5872 -2.5872 -2.5579 -2.5579 -2.4883 -2.4883 -2.4482 -2.4482 -2.2659 -2.2659 -2.0652 -2.0652 -2.0366 -2.0366 -2.0171 -2.0171 -1.9375 -1.9375 -1.8600 -1.8600 -1.8224 -1.8224 -1.7689 -1.7689 -1.6058 -1.6058 -1.5573 -1.5573 -1.4390 -1.4390 -1.3639 -1.3639 -1.3276 -1.3276 -1.1403 -1.1403 -1.1251 -1.1251 -0.7462 -0.7462 -0.6720 -0.6720 -0.6172 -0.6172 -0.5462 -0.5462 -0.4287 -0.4287 -0.2891 -0.2891 -0.1647 -0.1647 0.1343 0.1343 0.1373 0.1373 6.1315 6.1315 8.0676 8.0676 8.2852 8.2852 8.3178 8.3178 8.8514 8.8514 9.2225 9.2225 9.3871 9.3871 9.5993 9.5993 9.6407 9.6407 9.9662 9.9662 10.0292 10.0292 10.0842 10.0842 10.2028 10.2028 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 = 0.2500 0.0330 0.2528 ( 14729 PWs) bands (ev): -19.2574 -19.2574 -19.0841 -19.0841 -18.7090 -18.7090 -18.5902 -18.5902 -18.2243 -18.2243 -18.0869 -18.0869 -17.8859 -17.8859 -17.8347 -17.8347 -17.3305 -17.3305 -17.3217 -17.3217 -17.3020 -17.3020 -17.2902 -17.2902 -17.2843 -17.2843 -17.2753 -17.2753 -17.2554 -17.2554 -17.2499 -17.2499 -8.8662 -8.8662 -8.7718 -8.7718 -8.4422 -8.4422 -8.1813 -8.1813 -7.3152 -7.3152 -6.9823 -6.9823 -6.2580 -6.2580 -5.9707 -5.9707 -5.6245 -5.6245 -5.5343 -5.5343 -5.4800 -5.4800 -5.4109 -5.4109 -5.3084 -5.3084 -5.2436 -5.2436 -5.1548 -5.1548 -5.0146 -5.0146 -3.2201 -3.2201 -3.2017 -3.2017 -2.7861 -2.7861 -2.6774 -2.6774 -2.6082 -2.6082 -2.5361 -2.5361 -2.4981 -2.4981 -2.4644 -2.4644 -2.3763 -2.3763 -2.2565 -2.2565 -2.0044 -2.0044 -1.9748 -1.9748 -1.9160 -1.9160 -1.8734 -1.8734 -1.8260 -1.8260 -1.7727 -1.7727 -1.6501 -1.6501 -1.5710 -1.5710 -1.4756 -1.4756 -1.3879 -1.3879 -1.2773 -1.2773 -1.2166 -1.2166 -0.9601 -0.9601 -0.8326 -0.8326 -0.6524 -0.6524 -0.5619 -0.5619 -0.4744 -0.4744 -0.4115 -0.4115 -0.3005 -0.3005 -0.0604 -0.0604 -0.0031 -0.0031 0.1150 0.1150 6.4328 6.4328 7.2320 7.2320 8.2513 8.2513 8.6589 8.6589 9.1840 9.1840 9.2321 9.2321 9.3647 9.3647 9.5239 9.5240 9.8459 9.8459 9.8876 9.8876 9.9981 9.9981 10.0761 10.0761 10.1772 10.1772 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 = 0.2500 0.2851-0.0000 ( 14736 PWs) bands (ev): -19.2410 -19.2410 -18.9743 -18.9743 -18.7846 -18.7846 -18.5090 -18.5090 -18.4720 -18.4720 -18.1770 -18.1770 -17.9682 -17.9682 -17.5097 -17.5097 -17.3282 -17.3282 -17.3179 -17.3179 -17.3163 -17.3163 -17.2932 -17.2932 -17.2886 -17.2886 -17.2652 -17.2652 -17.2607 -17.2607 -17.2586 -17.2586 -9.3950 -9.3950 -8.6069 -8.6069 -8.2132 -8.2132 -7.7310 -7.7310 -7.5958 -7.5958 -6.8031 -6.8031 -6.4410 -6.4410 -5.7321 -5.7321 -5.7201 -5.7201 -5.7180 -5.7180 -5.5498 -5.5498 -5.4466 -5.4466 -5.3135 -5.3135 -5.1749 -5.1749 -5.0944 -5.0944 -5.0165 -5.0165 -3.2317 -3.2317 -3.1521 -3.1521 -2.8104 -2.8104 -2.7976 -2.7976 -2.7090 -2.7090 -2.5196 -2.5196 -2.4444 -2.4444 -2.3667 -2.3667 -2.3413 -2.3413 -2.0971 -2.0971 -2.0305 -2.0305 -2.0238 -2.0238 -1.9872 -1.9872 -1.8722 -1.8722 -1.8525 -1.8525 -1.8017 -1.8017 -1.7852 -1.7852 -1.5312 -1.5312 -1.5265 -1.5265 -1.4212 -1.4212 -1.3842 -1.3842 -1.3492 -1.3492 -0.8748 -0.8748 -0.7644 -0.7644 -0.5535 -0.5535 -0.4075 -0.4075 -0.4001 -0.4001 -0.3088 -0.3088 -0.2155 -0.2155 -0.1840 -0.1840 -0.1680 -0.1680 0.2092 0.2092 6.5082 6.5082 8.0736 8.0736 8.1917 8.1917 8.4121 8.4121 8.4935 8.4935 9.2525 9.2525 9.3509 9.3509 9.4195 9.4195 9.6717 9.6717 9.6939 9.6939 9.7709 9.7709 9.9388 9.9388 9.9558 9.9558 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 = 0.2500 0.2851 0.2528 ( 14741 PWs) bands (ev): -19.1780 -19.1780 -19.0389 -19.0389 -18.7724 -18.7724 -18.7036 -18.7036 -18.2670 -18.2670 -18.1924 -18.1924 -17.8680 -17.8680 -17.6318 -17.6318 -17.3241 -17.3241 -17.3193 -17.3193 -17.3069 -17.3069 -17.2929 -17.2929 -17.2857 -17.2857 -17.2776 -17.2776 -17.2562 -17.2562 -17.2525 -17.2525 -9.1954 -9.1954 -8.7761 -8.7761 -8.2283 -8.2283 -8.1303 -8.1303 -7.1656 -7.1656 -6.8819 -6.8819 -6.2908 -6.2908 -6.0028 -6.0028 -5.6495 -5.6495 -5.5609 -5.5609 -5.4767 -5.4767 -5.3901 -5.3901 -5.3700 -5.3700 -5.2189 -5.2189 -5.1269 -5.1269 -5.0880 -5.0880 -3.2078 -3.2078 -3.1684 -3.1684 -2.7751 -2.7751 -2.7266 -2.7266 -2.6564 -2.6564 -2.5411 -2.5411 -2.4548 -2.4548 -2.3916 -2.3916 -2.3574 -2.3574 -2.2023 -2.2023 -2.1220 -2.1220 -2.0625 -2.0625 -1.9354 -1.9354 -1.9158 -1.9158 -1.7946 -1.7946 -1.7803 -1.7803 -1.7450 -1.7450 -1.6520 -1.6520 -1.4642 -1.4642 -1.4224 -1.4224 -1.3909 -1.3909 -1.3844 -1.3844 -0.7956 -0.7956 -0.7740 -0.7740 -0.4456 -0.4456 -0.3998 -0.3998 -0.3611 -0.3611 -0.3125 -0.3125 -0.2027 -0.2027 -0.1750 -0.1750 -0.1544 -0.1544 0.0633 0.0633 6.7893 6.7893 7.5172 7.5172 8.2368 8.2368 8.3496 8.3496 8.7490 8.7490 8.8802 8.8802 9.2069 9.2069 9.5294 9.5294 9.7345 9.7345 9.8991 9.8991 10.0085 10.0085 10.0292 10.0292 10.2167 10.2167 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 = 0.2500-0.4714 0.0000 ( 14780 PWs) bands (ev): -19.1054 -19.1054 -19.0525 -19.0525 -18.7773 -18.7773 -18.6159 -18.6159 -18.4640 -18.4640 -18.2523 -18.2523 -17.9713 -17.9713 -17.3978 -17.3978 -17.3262 -17.3262 -17.3196 -17.3196 -17.3082 -17.3082 -17.3025 -17.3025 -17.2699 -17.2699 -17.2665 -17.2665 -17.2625 -17.2625 -17.2560 -17.2560 -9.6169 -9.6169 -8.5720 -8.5720 -8.1217 -8.1217 -7.6195 -7.6195 -7.3687 -7.3687 -6.9803 -6.9803 -6.2299 -6.2299 -6.1074 -6.1074 -5.6448 -5.6448 -5.6377 -5.6377 -5.5890 -5.5890 -5.5867 -5.5867 -5.2580 -5.2580 -5.2005 -5.2005 -5.0756 -5.0756 -4.9390 -4.9390 -3.2854 -3.2854 -3.1890 -3.1890 -2.8307 -2.8307 -2.7329 -2.7329 -2.6812 -2.6812 -2.5314 -2.5314 -2.5244 -2.5244 -2.4602 -2.4602 -2.2493 -2.2493 -2.1983 -2.1983 -2.1728 -2.1728 -1.9310 -1.9310 -1.9090 -1.9090 -1.8207 -1.8207 -1.7817 -1.7817 -1.7516 -1.7516 -1.7279 -1.7279 -1.5244 -1.5244 -1.5044 -1.5044 -1.4057 -1.4057 -1.3217 -1.3217 -1.2762 -1.2762 -1.1084 -1.1084 -0.7147 -0.7147 -0.6896 -0.6896 -0.5613 -0.5613 -0.5057 -0.5057 -0.3616 -0.3616 -0.1142 -0.1142 -0.0685 -0.0685 0.0619 0.0619 0.1460 0.1460 7.1119 7.1119 7.3610 7.3610 8.5088 8.5088 8.7608 8.7608 9.0104 9.0104 9.0499 9.0499 9.0569 9.0569 9.1579 9.1579 9.2980 9.2980 9.6368 9.6368 9.6636 9.6636 9.8057 9.8058 9.8526 9.8526 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 = 0.2500-0.4714 0.2528 ( 14752 PWs) bands (ev): -19.0642 -19.0642 -19.0131 -19.0131 -18.8538 -18.8538 -18.7347 -18.7347 -18.3958 -18.3958 -18.2623 -18.2623 -17.7998 -17.7998 -17.5199 -17.5199 -17.3210 -17.3210 -17.3160 -17.3160 -17.3053 -17.3053 -17.2998 -17.2998 -17.2872 -17.2872 -17.2843 -17.2843 -17.2506 -17.2506 -17.2437 -17.2437 -9.4036 -9.4036 -8.8889 -8.8889 -8.1265 -8.1265 -7.8392 -7.8392 -7.0478 -7.0478 -6.7846 -6.7846 -6.3194 -6.3194 -6.2570 -6.2570 -5.6529 -5.6529 -5.6243 -5.6243 -5.5142 -5.5142 -5.4122 -5.4122 -5.3337 -5.3337 -5.2285 -5.2285 -5.0989 -5.0989 -5.0141 -5.0141 -3.2459 -3.2459 -3.2001 -3.2001 -2.8111 -2.8111 -2.7174 -2.7174 -2.6672 -2.6672 -2.5755 -2.5755 -2.4654 -2.4654 -2.3854 -2.3854 -2.3245 -2.3245 -2.2795 -2.2795 -2.1188 -2.1188 -2.0634 -2.0634 -1.9655 -1.9655 -1.9107 -1.9107 -1.8275 -1.8275 -1.7348 -1.7348 -1.6156 -1.6156 -1.5368 -1.5368 -1.4930 -1.4930 -1.4373 -1.4373 -1.3406 -1.3406 -1.2981 -1.2981 -0.8732 -0.8732 -0.7275 -0.7275 -0.6714 -0.6714 -0.4898 -0.4898 -0.4506 -0.4506 -0.3447 -0.3447 -0.1457 -0.1457 -0.0625 -0.0625 -0.0204 -0.0204 0.0674 0.0674 7.3416 7.3416 7.5918 7.5918 8.0242 8.0242 8.2057 8.2057 8.7159 8.7159 9.0748 9.0748 9.2523 9.2523 9.3896 9.3896 9.5431 9.5431 9.6890 9.6890 9.7948 9.7948 9.8397 9.8397 10.0393 10.0394 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 = 0.2500-0.2192-0.0000 ( 14765 PWs) bands (ev): -19.2748 -19.2748 -18.8442 -18.8442 -18.8430 -18.8430 -18.6217 -18.6217 -18.3593 -18.3593 -18.1200 -18.1200 -18.0908 -18.0908 -17.5068 -17.5068 -17.3359 -17.3359 -17.3143 -17.3143 -17.3125 -17.3125 -17.2996 -17.2996 -17.2766 -17.2766 -17.2655 -17.2655 -17.2630 -17.2630 -17.2352 -17.2352 -9.4619 -9.4619 -8.4891 -8.4891 -8.2357 -8.2357 -7.8162 -7.8162 -7.3970 -7.3970 -6.8350 -6.8350 -6.5564 -6.5564 -5.9448 -5.9448 -5.7249 -5.7249 -5.6030 -5.6030 -5.5073 -5.5073 -5.4600 -5.4600 -5.2769 -5.2769 -5.2705 -5.2705 -5.1106 -5.1106 -4.8647 -4.8647 -3.2890 -3.2890 -3.2399 -3.2399 -2.8300 -2.8300 -2.6948 -2.6948 -2.6680 -2.6680 -2.6382 -2.6382 -2.5301 -2.5301 -2.3271 -2.3271 -2.2952 -2.2952 -2.2900 -2.2900 -2.0876 -2.0876 -1.9207 -1.9207 -1.8563 -1.8563 -1.8404 -1.8404 -1.7854 -1.7854 -1.6259 -1.6259 -1.6135 -1.6135 -1.5363 -1.5363 -1.4374 -1.4374 -1.2968 -1.2968 -1.2061 -1.2061 -1.1006 -1.1006 -1.0995 -1.0995 -0.9020 -0.9020 -0.8324 -0.8324 -0.8107 -0.8107 -0.7792 -0.7792 -0.1905 -0.1905 -0.1225 -0.1225 -0.0721 -0.0721 -0.0528 -0.0528 0.2406 0.2406 6.3574 6.3574 8.3008 8.3008 8.4416 8.4416 8.5523 8.5523 8.5683 8.5683 8.9937 8.9937 9.1778 9.1778 9.6281 9.6281 9.6836 9.6836 9.8393 9.8393 9.8875 9.8875 9.9184 9.9185 9.9873 9.9873 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 = 0.2500-0.2192 0.2528 ( 14745 PWs) bands (ev): -19.2096 -19.2096 -19.0290 -19.0290 -18.7711 -18.7711 -18.5701 -18.5701 -18.4124 -18.4124 -18.1819 -18.1819 -17.8771 -17.8771 -17.6113 -17.6113 -17.3301 -17.3301 -17.3190 -17.3190 -17.3005 -17.3005 -17.2970 -17.2970 -17.2882 -17.2882 -17.2779 -17.2779 -17.2516 -17.2516 -17.2395 -17.2395 -9.2670 -9.2670 -8.7542 -8.7542 -8.3086 -8.3086 -7.8339 -7.8339 -7.3029 -7.3029 -6.7775 -6.7775 -6.4504 -6.4504 -6.0871 -6.0871 -5.6039 -5.6039 -5.5971 -5.5971 -5.5603 -5.5603 -5.3792 -5.3792 -5.3115 -5.3115 -5.2408 -5.2408 -5.1128 -5.1128 -4.9656 -4.9656 -3.2606 -3.2606 -3.2383 -3.2383 -2.7268 -2.7268 -2.7191 -2.7191 -2.6392 -2.6392 -2.5599 -2.5599 -2.5259 -2.5259 -2.4500 -2.4500 -2.3604 -2.3604 -2.3343 -2.3343 -2.0568 -2.0568 -1.9729 -1.9729 -1.8948 -1.8948 -1.8608 -1.8608 -1.8293 -1.8293 -1.7278 -1.7278 -1.5544 -1.5544 -1.4838 -1.4838 -1.4247 -1.4247 -1.2986 -1.2986 -1.2009 -1.2009 -1.1771 -1.1771 -1.0993 -1.0993 -0.9794 -0.9794 -0.7705 -0.7705 -0.5814 -0.5814 -0.4547 -0.4547 -0.4068 -0.4068 -0.2414 -0.2414 -0.1645 -0.1645 0.0656 0.0656 0.1921 0.1921 6.6413 6.6413 7.4245 7.4245 8.4399 8.4399 8.7639 8.7639 8.8139 8.8139 9.2245 9.2245 9.3643 9.3643 9.4766 9.4766 9.6872 9.6872 9.7503 9.7503 9.8510 9.8510 9.9415 9.9415 9.9461 9.9461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0660 0.0000 ( 14770 PWs) bands (ev): -19.1341 -19.1341 -19.1341 -19.1341 -18.6694 -18.6694 -18.6694 -18.6694 -18.3072 -18.3072 -18.3072 -18.3072 -17.7169 -17.7169 -17.7169 -17.7169 -17.3254 -17.3254 -17.3254 -17.3254 -17.2995 -17.2995 -17.2995 -17.2995 -17.2687 -17.2687 -17.2687 -17.2687 -17.2622 -17.2622 -17.2622 -17.2622 -9.0687 -9.0687 -9.0686 -9.0686 -7.9710 -7.9710 -7.9710 -7.9710 -7.2230 -7.2230 -7.2230 -7.2230 -6.0591 -6.0591 -6.0591 -6.0591 -5.6010 -5.6010 -5.6010 -5.6010 -5.5579 -5.5579 -5.5579 -5.5579 -5.2816 -5.2816 -5.2816 -5.2816 -5.0153 -5.0153 -5.0153 -5.0153 -3.1998 -3.1998 -3.1998 -3.1998 -2.8455 -2.8455 -2.8455 -2.8455 -2.5559 -2.5559 -2.5559 -2.5559 -2.3204 -2.3204 -2.3204 -2.3204 -2.2629 -2.2629 -2.2629 -2.2629 -2.1142 -2.1142 -2.1142 -2.1142 -1.9446 -1.9446 -1.9446 -1.9446 -1.7962 -1.7962 -1.7962 -1.7962 -1.6266 -1.6266 -1.6266 -1.6266 -1.3992 -1.3992 -1.3992 -1.3992 -1.3280 -1.3280 -1.3280 -1.3280 -1.0235 -1.0235 -1.0235 -1.0235 -0.4006 -0.4006 -0.4006 -0.4006 -0.3032 -0.3032 -0.3032 -0.3032 -0.1933 -0.1933 -0.1933 -0.1933 -0.0518 -0.0518 -0.0517 -0.0517 6.9883 6.9883 6.9883 6.9883 8.6353 8.6353 8.6354 8.6354 8.9445 8.9445 8.9446 8.9446 9.3116 9.3116 9.3116 9.3116 9.5809 9.5809 9.5809 9.5809 10.1421 10.1421 10.1422 10.1422 10.1925 10.1925 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1862 0.0000 ( 14780 PWs) bands (ev): -19.1054 -19.1054 -19.0525 -19.0525 -18.7773 -18.7773 -18.6159 -18.6159 -18.4640 -18.4640 -18.2523 -18.2523 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9.0104 9.0104 9.0499 9.0499 9.0569 9.0569 9.1579 9.1579 9.2980 9.2980 9.6368 9.6368 9.6636 9.6636 9.8057 9.8057 9.8526 9.8526 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 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k =-0.5000-0.5703 0.2528 ( 14754 PWs) bands (ev): -18.9684 -18.9684 -18.9583 -18.9583 -18.8966 -18.8966 -18.6860 -18.6860 -18.5028 -18.5028 -18.4884 -18.4884 -17.7207 -17.7207 -17.4065 -17.4065 -17.3167 -17.3167 -17.3156 -17.3156 -17.3103 -17.3103 -17.2963 -17.2963 -17.2935 -17.2935 -17.2919 -17.2919 -17.2479 -17.2479 -17.2332 -17.2332 -9.6014 -9.6014 -9.0275 -9.0275 -7.7417 -7.7417 -7.6518 -7.6518 -7.0517 -7.0517 -6.5538 -6.5538 -6.5244 -6.5244 -6.4717 -6.4717 -5.7117 -5.7117 -5.6888 -5.6888 -5.5218 -5.5218 -5.3993 -5.3993 -5.3556 -5.3556 -5.1965 -5.1965 -5.0579 -5.0579 -4.9806 -4.9806 -3.2804 -3.2804 -3.2314 -3.2314 -2.8616 -2.8616 -2.8420 -2.8420 -2.6092 -2.6092 -2.5599 -2.5599 -2.4320 -2.4320 -2.4146 -2.4146 -2.2754 -2.2754 -2.2492 -2.2492 -2.1222 -2.1222 -2.1093 -2.1093 -1.9808 -1.9808 -1.9715 -1.9715 -1.8056 -1.8056 -1.6569 -1.6569 -1.6155 -1.6155 -1.5949 -1.5949 -1.4365 -1.4365 -1.3958 -1.3958 -1.2805 -1.2805 -1.0872 -1.0872 -1.0239 -1.0239 -0.9019 -0.9019 -0.7815 -0.7815 -0.6331 -0.6331 -0.3496 -0.3496 -0.2863 -0.2863 -0.0975 -0.0975 0.0142 0.0142 0.0259 0.0259 0.1173 0.1173 7.8546 7.8546 7.9463 7.9463 8.2430 8.2430 8.4119 8.4119 8.4751 8.4751 8.5685 8.5685 8.6418 8.6418 9.0696 9.0696 9.4310 9.4310 9.5180 9.5180 9.5614 9.5614 9.7337 9.7337 10.1910 10.1910 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 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-3.2201 -3.2017 -3.2017 -2.7861 -2.7861 -2.6774 -2.6774 -2.6082 -2.6082 -2.5361 -2.5361 -2.4981 -2.4981 -2.4644 -2.4644 -2.3763 -2.3763 -2.2565 -2.2565 -2.0044 -2.0044 -1.9748 -1.9748 -1.9160 -1.9160 -1.8734 -1.8734 -1.8260 -1.8260 -1.7727 -1.7727 -1.6501 -1.6501 -1.5710 -1.5710 -1.4756 -1.4756 -1.3879 -1.3879 -1.2773 -1.2773 -1.2166 -1.2166 -0.9601 -0.9601 -0.8326 -0.8326 -0.6524 -0.6524 -0.5619 -0.5619 -0.4744 -0.4744 -0.4115 -0.4115 -0.3005 -0.3005 -0.0604 -0.0604 -0.0031 -0.0031 0.1150 0.1150 6.4328 6.4328 7.2320 7.2320 8.2513 8.2513 8.6589 8.6589 9.1840 9.1840 9.2321 9.2321 9.3647 9.3647 9.5239 9.5239 9.8459 9.8459 9.8876 9.8876 9.9981 9.9981 10.0761 10.0761 10.1772 10.1772 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 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-17.3217 -17.3217 -17.3019 -17.3019 -17.2902 -17.2902 -17.2843 -17.2843 -17.2753 -17.2753 -17.2554 -17.2554 -17.2499 -17.2499 -8.8662 -8.8662 -8.7718 -8.7718 -8.4422 -8.4422 -8.1813 -8.1813 -7.3152 -7.3152 -6.9823 -6.9823 -6.2580 -6.2580 -5.9707 -5.9707 -5.6245 -5.6245 -5.5343 -5.5343 -5.4800 -5.4800 -5.4109 -5.4109 -5.3084 -5.3084 -5.2436 -5.2436 -5.1548 -5.1548 -5.0146 -5.0146 -3.2201 -3.2201 -3.2017 -3.2017 -2.7861 -2.7861 -2.6774 -2.6774 -2.6082 -2.6082 -2.5361 -2.5361 -2.4981 -2.4981 -2.4644 -2.4644 -2.3763 -2.3763 -2.2565 -2.2565 -2.0044 -2.0044 -1.9748 -1.9748 -1.9160 -1.9160 -1.8734 -1.8734 -1.8260 -1.8260 -1.7727 -1.7727 -1.6501 -1.6501 -1.5710 -1.5710 -1.4756 -1.4756 -1.3879 -1.3879 -1.2773 -1.2773 -1.2166 -1.2166 -0.9601 -0.9601 -0.8326 -0.8326 -0.6524 -0.6524 -0.5619 -0.5619 -0.4744 -0.4744 -0.4115 -0.4115 -0.3005 -0.3005 -0.0604 -0.0604 -0.0031 -0.0031 0.1150 0.1150 6.4328 6.4328 7.2320 7.2320 8.2513 8.2513 8.6589 8.6589 9.1840 9.1840 9.2321 9.2321 9.3647 9.3647 9.5239 9.5239 9.8459 9.8459 9.8876 9.8876 9.9981 9.9981 10.0762 10.0762 10.1772 10.1772 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.2192 0.2528 ( 14745 PWs) bands (ev): -19.2096 -19.2096 -19.0291 -19.0291 -18.7711 -18.7711 -18.5701 -18.5701 -18.4124 -18.4124 -18.1819 -18.1819 -17.8771 -17.8771 -17.6113 -17.6113 -17.3301 -17.3301 -17.3190 -17.3190 -17.3005 -17.3005 -17.2970 -17.2970 -17.2882 -17.2882 -17.2779 -17.2779 -17.2515 -17.2515 -17.2395 -17.2395 -9.2670 -9.2670 -8.7542 -8.7542 -8.3086 -8.3086 -7.8339 -7.8339 -7.3029 -7.3029 -6.7775 -6.7775 -6.4504 -6.4504 -6.0871 -6.0871 -5.6039 -5.6039 -5.5971 -5.5971 -5.5603 -5.5603 -5.3792 -5.3792 -5.3115 -5.3115 -5.2409 -5.2409 -5.1128 -5.1128 -4.9656 -4.9656 -3.2606 -3.2606 -3.2383 -3.2383 -2.7268 -2.7268 -2.7191 -2.7191 -2.6392 -2.6392 -2.5599 -2.5599 -2.5259 -2.5259 -2.4500 -2.4500 -2.3604 -2.3604 -2.3343 -2.3343 -2.0568 -2.0568 -1.9729 -1.9729 -1.8948 -1.8948 -1.8608 -1.8608 -1.8293 -1.8293 -1.7278 -1.7278 -1.5544 -1.5544 -1.4838 -1.4838 -1.4246 -1.4246 -1.2986 -1.2986 -1.2009 -1.2009 -1.1771 -1.1771 -1.0993 -1.0993 -0.9794 -0.9794 -0.7705 -0.7705 -0.5814 -0.5814 -0.4547 -0.4547 -0.4068 -0.4068 -0.2414 -0.2414 -0.1645 -0.1645 0.0656 0.0656 0.1921 0.1921 6.6413 6.6413 7.4245 7.4245 8.4399 8.4399 8.7639 8.7639 8.8139 8.8139 9.2244 9.2244 9.3643 9.3643 9.4766 9.4766 9.6872 9.6872 9.7503 9.7503 9.8510 9.8510 9.9415 9.9415 9.9461 9.9461 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 = 0.5000-0.1862 0.2528 ( 14752 PWs) bands (ev): -19.0642 -19.0642 -19.0131 -19.0131 -18.8538 -18.8538 -18.7347 -18.7347 -18.3958 -18.3958 -18.2623 -18.2623 -17.7998 -17.7998 -17.5199 -17.5199 -17.3210 -17.3210 -17.3160 -17.3160 -17.3053 -17.3053 -17.2998 -17.2998 -17.2872 -17.2872 -17.2843 -17.2843 -17.2506 -17.2506 -17.2437 -17.2437 -9.4036 -9.4036 -8.8889 -8.8889 -8.1265 -8.1265 -7.8392 -7.8392 -7.0478 -7.0478 -6.7846 -6.7846 -6.3194 -6.3194 -6.2570 -6.2570 -5.6529 -5.6529 -5.6243 -5.6243 -5.5142 -5.5142 -5.4122 -5.4122 -5.3337 -5.3337 -5.2285 -5.2285 -5.0989 -5.0989 -5.0141 -5.0141 -3.2459 -3.2459 -3.2001 -3.2001 -2.8111 -2.8111 -2.7174 -2.7174 -2.6672 -2.6672 -2.5755 -2.5755 -2.4654 -2.4654 -2.3854 -2.3854 -2.3245 -2.3245 -2.2795 -2.2795 -2.1188 -2.1188 -2.0634 -2.0634 -1.9655 -1.9655 -1.9107 -1.9107 -1.8275 -1.8275 -1.7348 -1.7348 -1.6156 -1.6156 -1.5368 -1.5368 -1.4930 -1.4930 -1.4373 -1.4373 -1.3406 -1.3406 -1.2981 -1.2981 -0.8732 -0.8732 -0.7275 -0.7275 -0.6714 -0.6714 -0.4898 -0.4898 -0.4506 -0.4506 -0.3447 -0.3447 -0.1457 -0.1457 -0.0625 -0.0625 -0.0204 -0.0204 0.0674 0.0674 7.3416 7.3416 7.5918 7.5918 8.0242 8.0242 8.2057 8.2057 8.7159 8.7159 9.0748 9.0748 9.2523 9.2523 9.3896 9.3896 9.5431 9.5431 9.6890 9.6890 9.7948 9.7948 9.8397 9.8397 10.0393 10.0393 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 2.8332 ev ! total energy = -612.44933407 Ry Harris-Foulkes estimate = -612.44933407 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -496.00486307 Ry hartree contribution = 305.81277279 Ry xc contribution = -172.89378383 Ry ewald contribution = -249.36345996 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file SiO2.save init_run : 19.78s CPU 12.99s WALL ( 1 calls) electrons : 1228.65s CPU 897.47s WALL ( 1 calls) Called by init_run: wfcinit : 18.06s CPU 11.92s WALL ( 1 calls) potinit : 0.26s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 974.35s CPU 763.73s WALL ( 23 calls) sum_band : 237.94s CPU 124.04s WALL ( 23 calls) v_of_rho : 0.65s CPU 0.34s WALL ( 24 calls) v_h : 0.05s CPU 0.03s WALL ( 24 calls) v_xc : 0.60s CPU 0.31s WALL ( 24 calls) newd : 14.94s CPU 8.82s WALL ( 24 calls) mix_rho : 0.62s CPU 0.31s WALL ( 23 calls) Called by c_bands: init_us_2 : 5.11s CPU 2.72s WALL ( 1222 calls) cegterg : 919.00s CPU 735.02s WALL ( 598 calls) Called by sum_band: sum_band:bec : 23.49s CPU 11.98s WALL ( 598 calls) addusdens : 6.47s CPU 4.30s WALL ( 23 calls) Called by *egterg: h_psi : 594.68s CPU 416.18s WALL ( 3047 calls) s_psi : 60.53s CPU 56.16s WALL ( 3047 calls) g_psi : 0.95s CPU 1.00s WALL ( 2423 calls) cdiaghg : 154.80s CPU 156.63s WALL ( 3021 calls) cegterg:over : 41.04s CPU 40.96s WALL ( 2423 calls) cegterg:upda : 33.79s CPU 34.05s WALL ( 2423 calls) cegterg:last : 14.16s CPU 14.14s WALL ( 656 calls) cdiaghg:chol : 9.90s CPU 10.13s WALL ( 3021 calls) cdiaghg:inve : 7.58s CPU 7.76s WALL ( 3021 calls) cdiaghg:para : 14.34s CPU 14.48s WALL ( 6042 calls) Called by h_psi: h_psi:vloc : 462.88s CPU 307.02s WALL ( 3047 calls) h_psi:vnl : 128.04s CPU 106.25s WALL ( 3047 calls) add_vuspsi : 61.90s CPU 52.38s WALL ( 3047 calls) General routines calbec : 110.70s CPU 76.73s WALL ( 3645 calls) fft : 1.64s CPU 0.84s WALL ( 728 calls) ffts : 0.24s CPU 0.13s WALL ( 188 calls) fftw : 579.45s CPU 360.71s WALL ( 1306464 calls) interpolate : 0.60s CPU 0.32s WALL ( 188 calls) Parallel routines fft_scatter : 166.90s CPU 118.98s WALL ( 1307380 calls) PWSCF : 20m58.34s CPU 15m30.62s WALL This run was terminated on: 1:39:12 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=