Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:50 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 68 39 11 3086 1351 208 Max 69 40 12 3092 1374 211 Sum 2467 1429 411 111197 49113 7517 bravais-lattice index = 14 lattice parameter (alat) = 9.6338 a.u. unit-cell volume = 1129.1779 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 9.633823 celldm(2)= 1.038721 celldm(3)= 1.365222 celldm(4)= -0.357058 celldm(5)= -0.301674 celldm(6)= 0.105728 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.109822 1.032899 0.000000 ) a(3) = ( -0.411852 -0.446421 1.222668 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.106324 0.298026 ) b(2) = ( 0.000000 0.968149 0.353491 ) b(3) = ( 0.000000 0.000000 0.817884 ) 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) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2044709), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4089418), wk = 0.0100000 k( 4) = ( 0.0000000 0.1936297 0.0706981), wk = 0.0200000 k( 5) = ( 0.0000000 0.1936297 0.2751690), wk = 0.0200000 k( 6) = ( 0.0000000 0.1936297 -0.3382437), wk = 0.0200000 k( 7) = ( 0.0000000 0.1936297 -0.1337728), wk = 0.0200000 k( 8) = ( 0.0000000 0.3872595 0.1413962), wk = 0.0200000 k( 9) = ( 0.0000000 0.3872595 0.3458672), wk = 0.0200000 k( 10) = ( 0.0000000 0.3872595 -0.2675456), wk = 0.0200000 k( 11) = ( 0.0000000 0.3872595 -0.0630747), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0212647 0.0596053), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0212647 0.2640762), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0212647 -0.3493366), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0212647 -0.1448656), wk = 0.0200000 k( 16) = ( 0.2000000 0.1723650 0.1303034), wk = 0.0200000 k( 17) = ( 0.2000000 0.1723650 0.3347743), wk = 0.0200000 k( 18) = ( 0.2000000 0.1723650 -0.2786384), wk = 0.0200000 k( 19) = ( 0.2000000 0.1723650 -0.0741675), wk = 0.0200000 k( 20) = ( 0.2000000 0.3659947 0.2010015), wk = 0.0200000 k( 21) = ( 0.2000000 0.3659947 0.4054724), wk = 0.0200000 k( 22) = ( 0.2000000 0.3659947 -0.2079403), wk = 0.0200000 k( 23) = ( 0.2000000 0.3659947 -0.0034694), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4085242 -0.0817909), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4085242 0.1226800), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4085242 -0.4907328), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4085242 -0.2862619), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2148945 -0.0110928), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2148945 0.1933781), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2148945 -0.4200347), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2148945 -0.2155637), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0425295 0.1192106), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0425295 0.3236815), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0425295 -0.2897313), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0425295 -0.0852603), wk = 0.0200000 k( 36) = ( 0.4000000 0.1511003 0.1899087), wk = 0.0200000 k( 37) = ( 0.4000000 0.1511003 0.3943796), wk = 0.0200000 k( 38) = ( 0.4000000 0.1511003 -0.2190331), wk = 0.0200000 k( 39) = ( 0.4000000 0.1511003 -0.0145622), wk = 0.0200000 k( 40) = ( 0.4000000 0.3447300 0.2606068), wk = 0.0200000 k( 41) = ( 0.4000000 0.3447300 0.4650777), wk = 0.0200000 k( 42) = ( 0.4000000 0.3447300 -0.1483350), wk = 0.0200000 k( 43) = ( 0.4000000 0.3447300 0.0561359), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4297890 -0.0221856), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4297890 0.1822853), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4297890 -0.4311275), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4297890 -0.2266566), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2361592 0.0485125), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2361592 0.2529834), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2361592 -0.3604294), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2361592 -0.1559585), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 111197 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 49113 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 356, 76) NL pseudopotentials 0.67 Mb ( 178, 248) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3092) G-vector shells 0.02 Mb ( 3046) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 356, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 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 = 3.8 total cpu time spent up to now is 28.4 secs total energy = -304.84549753 Ry Harris-Foulkes estimate = -307.03921652 Ry estimated scf accuracy < 3.10840438 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 3.1 total cpu time spent up to now is 47.2 secs total energy = -305.68176563 Ry Harris-Foulkes estimate = -306.88887741 Ry estimated scf accuracy < 2.41307397 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 58.9 secs total energy = -305.65348722 Ry Harris-Foulkes estimate = -305.87661709 Ry estimated scf accuracy < 0.34044251 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 3.9 total cpu time spent up to now is 80.0 secs total energy = -306.20664139 Ry Harris-Foulkes estimate = -306.44589840 Ry estimated scf accuracy < 0.89195721 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 1.0 total cpu time spent up to now is 91.5 secs total energy = -306.08075525 Ry Harris-Foulkes estimate = -306.22269826 Ry estimated scf accuracy < 0.43527293 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 106.3 secs total energy = -306.17427536 Ry Harris-Foulkes estimate = -306.17246325 Ry estimated scf accuracy < 0.01210948 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 7.6 total cpu time spent up to now is 129.4 secs total energy = -306.17361068 Ry Harris-Foulkes estimate = -306.17721731 Ry estimated scf accuracy < 0.01707830 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 1.0 total cpu time spent up to now is 141.1 secs total energy = -306.17090156 Ry Harris-Foulkes estimate = -306.17388925 Ry estimated scf accuracy < 0.00940261 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 2.0 total cpu time spent up to now is 155.7 secs total energy = -306.17227235 Ry Harris-Foulkes estimate = -306.17253017 Ry estimated scf accuracy < 0.00052700 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-07, avg # of iterations = 5.2 total cpu time spent up to now is 177.6 secs total energy = -306.17250071 Ry Harris-Foulkes estimate = -306.17250645 Ry estimated scf accuracy < 0.00002150 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 2.4 total cpu time spent up to now is 190.7 secs total energy = -306.17249600 Ry Harris-Foulkes estimate = -306.17250225 Ry estimated scf accuracy < 0.00001103 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 208.1 secs total energy = -306.17250032 Ry Harris-Foulkes estimate = -306.17249966 Ry estimated scf accuracy < 0.00000131 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 3.4 total cpu time spent up to now is 222.6 secs total energy = -306.17249850 Ry Harris-Foulkes estimate = -306.17250064 Ry estimated scf accuracy < 0.00000361 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 241.5 secs total energy = -306.17249928 Ry Harris-Foulkes estimate = -306.17249935 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 255.2 secs total energy = -306.17249929 Ry Harris-Foulkes estimate = -306.17249930 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 4.0 total cpu time spent up to now is 278.4 secs total energy = -306.17249931 Ry Harris-Foulkes estimate = -306.17249933 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 291.9 secs total energy = -306.17249930 Ry Harris-Foulkes estimate = -306.17249931 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 310.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6145 PWs) bands (ev): -17.9821 -17.9821 -16.8956 -16.8956 -16.4517 -16.4517 -16.2122 -16.2122 -15.9594 -15.9594 -15.8516 -15.8516 -15.7467 -15.7467 -15.5545 -15.5545 -6.7986 -6.7986 -6.3471 -6.3471 -5.4969 -5.4969 -3.8283 -3.8283 -3.6487 -3.6487 -3.3742 -3.3742 -3.2227 -3.2227 -3.1068 -3.1068 -2.4191 -2.4191 -1.7988 -1.7988 -1.1711 -1.1711 -0.9155 -0.9155 -0.6896 -0.6896 -0.3660 -0.3660 -0.1836 -0.1836 -0.0821 -0.0821 0.0394 0.0394 0.2314 0.2314 0.4510 0.4510 0.4984 0.4984 0.8385 0.8385 0.9900 0.9900 1.2598 1.2598 1.7131 1.7131 7.1195 7.1195 10.3517 10.3517 10.6135 10.6135 10.8811 10.8811 11.1229 11.1229 11.2459 11.2459 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 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 0.2045 ( 6147 PWs) bands (ev): -17.9149 -17.9149 -17.1093 -17.1088 -16.4203 -16.4188 -16.1092 -16.1086 -15.9246 -15.9209 -15.8509 -15.8506 -15.7483 -15.7456 -15.5663 -15.5657 -7.0752 -7.0746 -6.2622 -6.2613 -5.1428 -5.1404 -3.9312 -3.9289 -3.7539 -3.7520 -3.4754 -3.4726 -3.1275 -3.1265 -3.0628 -3.0613 -2.3854 -2.3848 -1.7101 -1.7085 -1.1547 -1.1526 -0.8912 -0.8854 -0.7035 -0.7006 -0.3973 -0.3879 -0.2957 -0.2847 -0.1276 -0.1217 -0.0651 -0.0534 0.1165 0.1196 0.3691 0.3701 0.6305 0.6331 0.7968 0.8019 1.0840 1.0876 1.3341 1.3389 1.6798 1.6812 7.5388 7.5393 9.6871 9.6905 10.7412 10.7448 10.8445 10.8509 11.0029 11.0060 11.3391 11.3449 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 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 0.0000-0.4089 ( 6136 PWs) bands (ev): -17.8185 -17.8185 -17.3047 -17.3047 -16.4181 -16.4181 -16.0444 -16.0444 -15.8654 -15.8654 -15.8295 -15.8295 -15.7601 -15.7601 -15.5829 -15.5829 -7.2622 -7.2622 -6.2255 -6.2255 -4.6850 -4.6850 -4.2415 -4.2415 -3.7874 -3.7874 -3.5154 -3.5154 -3.1433 -3.1433 -2.9610 -2.9610 -2.3558 -2.3558 -1.5667 -1.5667 -1.1435 -1.1435 -0.7824 -0.7824 -0.7686 -0.7686 -0.5770 -0.5770 -0.3934 -0.3934 -0.2068 -0.2068 -0.0763 -0.0763 0.1021 0.1021 0.3767 0.3767 0.6022 0.6022 0.7714 0.7714 1.1639 1.1639 1.4733 1.4733 1.6200 1.6200 8.3800 8.3800 8.7450 8.7450 10.7324 10.7324 10.8233 10.8233 10.9654 10.9654 11.3206 11.3206 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 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 0.1936 0.0707 ( 6150 PWs) bands (ev): -17.9290 -17.9289 -16.9202 -16.9196 -16.4843 -16.4830 -16.2768 -16.2751 -15.9552 -15.9523 -15.8523 -15.8493 -15.7298 -15.7278 -15.5330 -15.5327 -6.6685 -6.6663 -6.3350 -6.3343 -5.5233 -5.5211 -3.8713 -3.8664 -3.6414 -3.6396 -3.4269 -3.4245 -3.2509 -3.2486 -3.0629 -3.0617 -2.3704 -2.3689 -1.8411 -1.8398 -1.1363 -1.1328 -0.9539 -0.9522 -0.6290 -0.6252 -0.5014 -0.4966 -0.1941 -0.1866 -0.0809 -0.0695 0.0468 0.0513 0.2654 0.2682 0.4445 0.4450 0.5712 0.5730 0.7854 0.7894 0.9226 0.9245 1.1760 1.1819 1.6442 1.6462 7.5317 7.5318 10.2859 10.2918 10.6057 10.6077 10.8149 10.8186 11.0599 11.0613 11.3023 11.3043 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 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 0.1936 0.2752 ( 6158 PWs) bands (ev): -17.8401 -17.8399 -17.1724 -17.1718 -16.4545 -16.4527 -16.1461 -16.1446 -15.9243 -15.9209 -15.8603 -15.8569 -15.7301 -15.7271 -15.5384 -15.5374 -6.9913 -6.9905 -6.2552 -6.2532 -5.0645 -5.0611 -4.0517 -4.0491 -3.7524 -3.7478 -3.4832 -3.4815 -3.1777 -3.1752 -3.0026 -3.0010 -2.3375 -2.3358 -1.7531 -1.7522 -1.1270 -1.1231 -0.8604 -0.8556 -0.7365 -0.7316 -0.5250 -0.5200 -0.3145 -0.3048 -0.0743 -0.0704 -0.0155 -0.0118 0.1205 0.1256 0.4002 0.4027 0.6269 0.6310 0.7499 0.7551 1.0339 1.0364 1.2539 1.2595 1.6195 1.6227 8.1308 8.1312 9.5069 9.5097 10.5854 10.5871 10.8536 10.8596 11.0503 11.0587 11.2930 11.2954 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 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 0.1936-0.3382 ( 6169 PWs) bands (ev): -17.7869 -17.7867 -17.2659 -17.2647 -16.5075 -16.5054 -16.0453 -16.0430 -15.9160 -15.9136 -15.8366 -15.8353 -15.7379 -15.7348 -15.5617 -15.5604 -7.1531 -7.1522 -6.1652 -6.1631 -4.7496 -4.7465 -4.2551 -4.2512 -3.8154 -3.8100 -3.4700 -3.4680 -3.1916 -3.1901 -2.9855 -2.9845 -2.3470 -2.3449 -1.5893 -1.5885 -1.1629 -1.1586 -0.9313 -0.9269 -0.7487 -0.7454 -0.5149 -0.5086 -0.3261 -0.3229 -0.2166 -0.2145 -0.0752 -0.0704 0.1378 0.1420 0.4135 0.4175 0.5819 0.5858 0.7788 0.7817 1.0607 1.0643 1.4243 1.4278 1.5691 1.5728 8.4387 8.4402 9.1964 9.1989 10.5067 10.5109 10.7110 10.7128 11.0065 11.0096 11.3221 11.3244 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 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 0.1936-0.1338 ( 6157 PWs) bands (ev): -17.8951 -17.8950 -17.0136 -17.0121 -16.5580 -16.5556 -16.1222 -16.1186 -15.9592 -15.9577 -15.8410 -15.8392 -15.7328 -15.7303 -15.5519 -15.5516 -6.9456 -6.9438 -6.1516 -6.1500 -5.3059 -5.3046 -3.9210 -3.9181 -3.7313 -3.7283 -3.4491 -3.4466 -3.2029 -3.2020 -3.0826 -3.0814 -2.3818 -2.3800 -1.7106 -1.7092 -1.1422 -1.1400 -1.0106 -1.0079 -0.6634 -0.6611 -0.4108 -0.4052 -0.2420 -0.2341 -0.1777 -0.1685 -0.0455 -0.0377 0.1708 0.1764 0.4261 0.4287 0.6041 0.6066 0.8412 0.8459 0.9578 0.9619 1.3043 1.3091 1.6151 1.6177 7.6715 7.6720 10.1046 10.1109 10.5651 10.5695 10.7755 10.7777 10.9471 10.9522 11.2689 11.2736 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 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 0.3873 0.1414 ( 6162 PWs) bands (ev): -17.8251 -17.8251 -16.9908 -16.9903 -16.5499 -16.5490 -16.3257 -16.3252 -15.9524 -15.9510 -15.8548 -15.8535 -15.7134 -15.7124 -15.4988 -15.4986 -6.5213 -6.5201 -6.1856 -6.1848 -5.6128 -5.6107 -3.9685 -3.9652 -3.6354 -3.6344 -3.4358 -3.4346 -3.2868 -3.2858 -3.0188 -3.0182 -2.3391 -2.3381 -1.8953 -1.8948 -1.0800 -1.0747 -0.9398 -0.9365 -0.8078 -0.8035 -0.4256 -0.4240 -0.2149 -0.2089 -0.0999 -0.0944 0.0563 0.0584 0.2642 0.2675 0.3675 0.3705 0.6840 0.6859 0.7836 0.7888 0.8845 0.8880 1.0445 1.0486 1.5175 1.5189 8.4454 8.4458 9.8105 9.8134 10.4971 10.5018 10.8272 10.8305 11.0737 11.0774 11.2122 11.2175 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 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 0.3873 0.3459 ( 6153 PWs) bands (ev): -17.7603 -17.7600 -17.1424 -17.1413 -16.6049 -16.6040 -16.1615 -16.1592 -15.9498 -15.9486 -15.8570 -15.8552 -15.7194 -15.7182 -15.5081 -15.5071 -6.8377 -6.8359 -6.0652 -6.0628 -5.2349 -5.2332 -4.0980 -4.0946 -3.7487 -3.7456 -3.4192 -3.4171 -3.2659 -3.2640 -3.0113 -3.0103 -2.3383 -2.3369 -1.7775 -1.7772 -1.0984 -1.0928 -0.9508 -0.9437 -0.8245 -0.8185 -0.5016 -0.4967 -0.2655 -0.2619 -0.0824 -0.0763 0.0546 0.0582 0.1861 0.1897 0.2810 0.2848 0.6701 0.6748 0.8071 0.8128 0.9032 0.9084 1.2162 1.2186 1.4961 1.4987 8.9302 8.9316 9.5960 9.5995 9.9825 9.9844 10.8263 10.8304 11.1564 11.1606 11.2570 11.2598 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 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 0.3873-0.2675 ( 6155 PWs) bands (ev): -17.7320 -17.7318 -17.1770 -17.1759 -16.6748 -16.6734 -16.0557 -16.0541 -15.9527 -15.9521 -15.8486 -15.8483 -15.7312 -15.7300 -15.5254 -15.5249 -7.0066 -7.0060 -5.9006 -5.8983 -5.0911 -5.0893 -4.1558 -4.1538 -3.8274 -3.8248 -3.3957 -3.3942 -3.2804 -3.2786 -3.0425 -3.0420 -2.3559 -2.3544 -1.6240 -1.6235 -1.1576 -1.1551 -0.9871 -0.9857 -0.8333 -0.8312 -0.5089 -0.5065 -0.2581 -0.2572 -0.1703 -0.1662 -0.0211 -0.0177 0.1396 0.1424 0.4019 0.4056 0.6168 0.6188 0.8312 0.8374 0.8950 0.9011 1.3508 1.3531 1.4931 1.4953 8.8429 8.8442 9.7631 9.7690 9.9633 9.9675 10.6515 10.6533 10.9450 10.9474 11.3396 11.3426 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 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 0.3873-0.0631 ( 6153 PWs) bands (ev): -17.8050 -17.8049 -16.9979 -16.9972 -16.6990 -16.6979 -16.1580 -16.1542 -15.9623 -15.9599 -15.8502 -15.8491 -15.7228 -15.7213 -15.5141 -15.5133 -6.8258 -6.8237 -5.7975 -5.7949 -5.6014 -5.5995 -3.9721 -3.9674 -3.7240 -3.7224 -3.4176 -3.4160 -3.3118 -3.3103 -3.0425 -3.0417 -2.3569 -2.3557 -1.7633 -1.7628 -1.0576 -1.0547 -1.0350 -1.0308 -0.8238 -0.8181 -0.4227 -0.4176 -0.2661 -0.2622 -0.1299 -0.1233 0.0367 0.0413 0.1880 0.1918 0.3775 0.3803 0.6382 0.6443 0.8131 0.8184 0.8877 0.8927 1.2421 1.2453 1.4945 1.4976 8.4123 8.4129 9.9938 9.9995 10.2427 10.2474 10.7559 10.7596 11.0834 11.0853 11.2741 11.2796 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 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 = 0.2000-0.0213 0.0596 ( 6135 PWs) bands (ev): -17.8941 -17.8940 -16.9147 -16.9139 -16.6074 -16.6055 -16.2279 -16.2274 -15.9137 -15.9109 -15.8419 -15.8410 -15.7418 -15.7392 -15.5460 -15.5433 -6.8610 -6.8607 -6.1427 -6.1407 -5.4690 -5.4681 -3.8764 -3.8737 -3.5969 -3.5949 -3.4112 -3.4061 -3.3265 -3.3238 -3.0858 -3.0846 -2.3796 -2.3776 -1.7457 -1.7415 -1.2179 -1.2151 -0.9804 -0.9772 -0.7420 -0.7403 -0.4331 -0.4317 -0.2270 -0.2220 -0.0225 -0.0157 0.0473 0.0564 0.2623 0.2670 0.4301 0.4327 0.6134 0.6177 0.7707 0.7760 0.9965 0.9989 1.2177 1.2196 1.6232 1.6243 7.5750 7.5752 9.9246 9.9275 10.4874 10.4893 10.7220 10.7244 11.1198 11.1249 11.3269 11.3295 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 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 = 0.2000-0.0213 0.2641 ( 6143 PWs) bands (ev): -17.8086 -17.8085 -17.1145 -17.1138 -16.6834 -16.6821 -15.9963 -15.9929 -15.8938 -15.8904 -15.8373 -15.8341 -15.7807 -15.7788 -15.5583 -15.5550 -7.1774 -7.1765 -5.9369 -5.9358 -5.1730 -5.1711 -3.9480 -3.9432 -3.8098 -3.8060 -3.5029 -3.4997 -3.2306 -3.2284 -2.9817 -2.9809 -2.3548 -2.3522 -1.6459 -1.6411 -1.1788 -1.1750 -0.9837 -0.9786 -0.7997 -0.7996 -0.4734 -0.4692 -0.3335 -0.3293 -0.0858 -0.0770 0.0212 0.0275 0.1505 0.1585 0.4178 0.4210 0.6189 0.6221 0.7544 0.7605 1.1152 1.1178 1.3239 1.3285 1.5750 1.5783 8.1244 8.1249 9.4394 9.4419 10.4951 10.4968 10.6392 10.6419 10.9911 10.9961 11.2333 11.2373 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 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 = 0.2000-0.0213-0.3493 ( 6137 PWs) bands (ev): -17.7317 -17.7316 -17.2789 -17.2782 -16.6212 -16.6200 -16.0052 -16.0027 -15.8810 -15.8783 -15.8494 -15.8456 -15.7420 -15.7391 -15.5544 -15.5510 -7.2695 -7.2686 -6.0091 -6.0078 -4.7295 -4.7258 -4.2712 -4.2680 -3.8177 -3.8141 -3.4985 -3.4971 -3.2027 -3.2007 -2.9211 -2.9201 -2.3561 -2.3544 -1.5913 -1.5862 -1.2272 -1.2220 -0.9149 -0.9125 -0.8004 -0.7934 -0.6417 -0.6396 -0.3623 -0.3591 -0.1157 -0.1139 0.0651 0.0692 0.1784 0.1834 0.3582 0.3624 0.5786 0.5801 0.7565 0.7631 1.1034 1.1066 1.4232 1.4240 1.6076 1.6108 8.4902 8.4914 9.0873 9.0901 10.5058 10.5085 10.7060 10.7104 10.8902 10.8922 11.2098 11.2138 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 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 = 0.2000-0.0213-0.1449 ( 6145 PWs) bands (ev): -17.8463 -17.8463 -17.0802 -17.0796 -16.5155 -16.5151 -16.2180 -16.2158 -15.9167 -15.9137 -15.8402 -15.8387 -15.7211 -15.7177 -15.5412 -15.5387 -7.0004 -6.9996 -6.1847 -6.1836 -5.1416 -5.1390 -3.9895 -3.9851 -3.7189 -3.7153 -3.4347 -3.4327 -3.2436 -3.2406 -3.0166 -3.0154 -2.3801 -2.3791 -1.7170 -1.7124 -1.2683 -1.2636 -0.9511 -0.9483 -0.6984 -0.6946 -0.5206 -0.5114 -0.2674 -0.2601 -0.0859 -0.0765 0.0556 0.0618 0.2703 0.2756 0.3730 0.3777 0.5792 0.5811 0.7869 0.7925 0.9956 0.9992 1.3206 1.3230 1.6434 1.6450 7.7367 7.7372 9.8385 9.8429 10.4159 10.4210 10.7684 10.7714 11.0250 11.0287 11.3490 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 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 = 0.2000 0.1724 0.1303 ( 6164 PWs) bands (ev): -17.8583 -17.8582 -16.8683 -16.8679 -16.6733 -16.6717 -16.2430 -16.2422 -15.9577 -15.9560 -15.8330 -15.8295 -15.7246 -15.7213 -15.5581 -15.5558 -6.7048 -6.7033 -6.0441 -6.0422 -5.5830 -5.5805 -3.9209 -3.9164 -3.6772 -3.6764 -3.4995 -3.4960 -3.2121 -3.2103 -3.1041 -3.1022 -2.3560 -2.3536 -1.7774 -1.7723 -1.1445 -1.1423 -0.9649 -0.9629 -0.6535 -0.6478 -0.4620 -0.4537 -0.3155 -0.3118 -0.0642 -0.0547 0.0496 0.0560 0.2843 0.2897 0.4818 0.4842 0.5733 0.5785 0.7278 0.7333 0.9363 0.9400 1.0943 1.1024 1.6259 1.6288 7.9409 7.9413 9.9452 9.9479 10.6685 10.6727 10.8495 10.8520 11.0859 11.0898 11.3362 11.3410 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 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 = 0.2000 0.1724 0.3348 ( 6133 PWs) bands (ev): -17.7537 -17.7535 -17.1624 -17.1619 -16.6390 -16.6367 -16.0883 -16.0877 -15.9235 -15.9194 -15.8195 -15.8150 -15.7460 -15.7419 -15.5697 -15.5673 -7.0515 -7.0504 -5.9244 -5.9213 -5.1136 -5.1113 -4.0952 -4.0914 -3.8328 -3.8299 -3.5208 -3.5192 -3.1788 -3.1774 -2.9764 -2.9758 -2.3449 -2.3426 -1.7027 -1.6973 -1.1369 -1.1358 -0.9702 -0.9657 -0.7120 -0.7092 -0.5676 -0.5665 -0.4119 -0.4056 -0.0212 -0.0153 0.0356 0.0412 0.1487 0.1545 0.4635 0.4647 0.5381 0.5428 0.6955 0.7018 1.0394 1.0459 1.2922 1.2956 1.5835 1.5890 8.6395 8.6408 9.3190 9.3218 10.5394 10.5424 10.8392 10.8412 10.8798 10.8827 11.2782 11.2846 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 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 = 0.2000 0.1724-0.2786 ( 6149 PWs) bands (ev): -17.7362 -17.7359 -17.2110 -17.2101 -16.5727 -16.5705 -16.1829 -16.1816 -15.8687 -15.8661 -15.8274 -15.8258 -15.7206 -15.7166 -15.5789 -15.5764 -7.0835 -7.0826 -6.0067 -6.0040 -4.7788 -4.7766 -4.3371 -4.3321 -3.8229 -3.8181 -3.4657 -3.4655 -3.1993 -3.1975 -2.9826 -2.9813 -2.3608 -2.3593 -1.6314 -1.6263 -1.2164 -1.2122 -0.9699 -0.9663 -0.7566 -0.7545 -0.5839 -0.5781 -0.3946 -0.3892 -0.0989 -0.0955 0.1145 0.1162 0.2326 0.2407 0.3161 0.3195 0.5222 0.5275 0.7399 0.7450 1.0125 1.0176 1.3776 1.3809 1.6229 1.6278 8.4133 8.4146 9.5744 9.5789 10.4395 10.4437 10.7776 10.7805 10.9356 10.9389 11.2742 11.2771 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 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 = 0.2000 0.1724-0.0742 ( 6158 PWs) bands (ev): -17.8485 -17.8484 -16.9560 -16.9549 -16.5033 -16.5010 -16.3780 -16.3744 -15.9244 -15.9229 -15.8317 -15.8292 -15.7096 -15.7064 -15.5645 -15.5621 -6.7366 -6.7352 -6.1953 -6.1933 -5.3010 -5.2987 -4.0117 -4.0076 -3.7062 -3.7025 -3.4422 -3.4409 -3.2188 -3.2175 -3.1134 -3.1125 -2.3789 -2.3772 -1.7158 -1.7105 -1.2003 -1.1983 -0.9662 -0.9621 -0.7170 -0.7144 -0.4396 -0.4308 -0.2986 -0.2906 -0.0856 -0.0782 0.0975 0.1036 0.2102 0.2139 0.4216 0.4239 0.5277 0.5303 0.7918 0.7938 0.9091 0.9126 1.2303 1.2349 1.6495 1.6520 7.8501 7.8507 10.0716 10.0765 10.6155 10.6180 10.7635 10.7681 11.0919 11.0970 11.2836 11.2874 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 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 = 0.2000 0.3660 0.2010 ( 6158 PWs) bands (ev): -17.7522 -17.7521 -16.9776 -16.9766 -16.6252 -16.6234 -16.3605 -16.3596 -15.9609 -15.9585 -15.8298 -15.8259 -15.7166 -15.7137 -15.5310 -15.5293 -6.4816 -6.4802 -5.9653 -5.9629 -5.6334 -5.6305 -4.0550 -4.0503 -3.7281 -3.7266 -3.5007 -3.4985 -3.1991 -3.1978 -3.0553 -3.0530 -2.3642 -2.3616 -1.7859 -1.7798 -1.1448 -1.1396 -0.9888 -0.9812 -0.7297 -0.7242 -0.5056 -0.5016 -0.3139 -0.3135 -0.0303 -0.0191 0.0314 0.0368 0.2856 0.2896 0.4623 0.4662 0.6252 0.6316 0.7006 0.7061 0.9061 0.9116 1.0177 1.0241 1.5322 1.5364 8.7903 8.7911 9.8888 9.8928 10.3970 10.4026 10.8958 10.8980 11.0063 11.0090 11.2640 11.2680 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 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 = 0.2000 0.3660 0.4055 ( 6153 PWs) bands (ev): -17.6654 -17.6651 -17.1774 -17.1763 -16.6220 -16.6199 -16.2768 -16.2754 -15.9012 -15.8982 -15.8238 -15.8184 -15.7330 -15.7299 -15.5459 -15.5441 -6.8203 -6.8188 -5.8667 -5.8634 -5.1477 -5.1464 -4.2458 -4.2420 -3.8327 -3.8310 -3.4533 -3.4508 -3.2075 -3.2053 -3.0019 -3.0007 -2.3712 -2.3691 -1.7054 -1.6980 -1.1617 -1.1600 -1.0248 -1.0182 -0.8209 -0.8187 -0.5442 -0.5388 -0.4215 -0.4179 -0.0100 -0.0085 0.1471 0.1522 0.1803 0.1848 0.3902 0.3960 0.6130 0.6192 0.6776 0.6806 0.9437 0.9523 1.2445 1.2491 1.5086 1.5149 9.2708 9.2735 9.6587 9.6620 10.0309 10.0344 10.7683 10.7747 11.0261 11.0305 11.2299 11.2327 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 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 = 0.2000 0.3660-0.2079 ( 6160 PWs) bands (ev): -17.6820 -17.6818 -17.1300 -17.1290 -16.6556 -16.6535 -16.2920 -16.2907 -15.8803 -15.8788 -15.8221 -15.8204 -15.7277 -15.7247 -15.5532 -15.5510 -6.8662 -6.8657 -5.8357 -5.8323 -5.0341 -5.0331 -4.3382 -4.3349 -3.8116 -3.8078 -3.4032 -3.4014 -3.2781 -3.2754 -3.0418 -3.0397 -2.3729 -2.3707 -1.6417 -1.6355 -1.1351 -1.1325 -1.0812 -1.0764 -0.8372 -0.8335 -0.5273 -0.5244 -0.3970 -0.3953 -0.0500 -0.0455 0.1269 0.1312 0.2135 0.2162 0.3500 0.3511 0.6117 0.6136 0.7059 0.7105 0.8932 0.8995 1.2538 1.2578 1.5871 1.5920 8.8165 8.8184 9.9942 9.9962 10.2409 10.2494 10.7564 10.7621 10.9334 10.9384 11.1770 11.1830 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 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 = 0.2000 0.3660-0.0035 ( 6158 PWs) bands (ev): -17.7629 -17.7627 -16.8789 -16.8779 -16.7376 -16.7359 -16.3516 -16.3496 -15.9416 -15.9401 -15.8301 -15.8277 -15.7142 -15.7111 -15.5366 -15.5345 -6.5760 -6.5741 -5.8978 -5.8953 -5.5489 -5.5470 -4.1068 -4.1017 -3.7127 -3.7098 -3.4393 -3.4379 -3.2793 -3.2777 -3.0882 -3.0861 -2.3669 -2.3642 -1.7262 -1.7209 -1.1591 -1.1526 -0.9430 -0.9387 -0.8402 -0.8339 -0.4512 -0.4472 -0.2844 -0.2803 -0.0789 -0.0689 0.0822 0.0875 0.2440 0.2481 0.3872 0.3929 0.6175 0.6209 0.7278 0.7291 0.8607 0.8631 1.0976 1.1020 1.5803 1.5840 8.5518 8.5530 10.0637 10.0696 10.4696 10.4743 10.8580 10.8609 11.0765 11.0800 11.2634 11.2676 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 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 = 0.2000-0.4085-0.0818 ( 6153 PWs) bands (ev): -17.7205 -17.7204 -17.0664 -17.0661 -16.5231 -16.5212 -16.4321 -16.4314 -15.9500 -15.9483 -15.8386 -15.8356 -15.7117 -15.7092 -15.5052 -15.5037 -6.4334 -6.4305 -6.2164 -6.2148 -5.4186 -5.4173 -4.0451 -4.0427 -3.7173 -3.7151 -3.4783 -3.4766 -3.2330 -3.2304 -3.0203 -3.0188 -2.4070 -2.4049 -1.7675 -1.7608 -1.1263 -1.1196 -1.0232 -1.0186 -0.9089 -0.9068 -0.4930 -0.4888 -0.2582 -0.2558 0.0275 0.0322 0.0570 0.0683 0.2585 0.2656 0.4171 0.4199 0.6331 0.6368 0.7990 0.8037 0.8936 0.8990 1.0682 1.0743 1.4803 1.4839 8.8078 8.8090 9.8325 9.8332 10.4164 10.4201 10.7326 10.7384 10.9998 11.0082 11.1812 11.1857 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 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 = 0.2000-0.4085 0.1227 ( 6151 PWs) bands (ev): -17.6798 -17.6797 -17.1209 -17.1200 -16.6705 -16.6695 -16.2901 -16.2891 -15.8920 -15.8893 -15.8365 -15.8320 -15.7312 -15.7285 -15.5218 -15.5202 -6.8236 -6.8218 -5.7309 -5.7293 -5.3905 -5.3879 -4.0650 -4.0623 -3.8437 -3.8408 -3.4338 -3.4305 -3.2654 -3.2629 -3.0272 -3.0256 -2.3905 -2.3881 -1.6717 -1.6646 -1.1672 -1.1628 -1.0344 -1.0302 -0.9185 -0.9111 -0.5391 -0.5358 -0.3618 -0.3588 -0.0060 -0.0033 0.0897 0.0910 0.1959 0.2008 0.4545 0.4574 0.6416 0.6478 0.8063 0.8085 0.8694 0.8748 1.2296 1.2343 1.4712 1.4764 8.8942 8.8952 9.8022 9.8042 10.2267 10.2338 10.6983 10.7029 11.0543 11.0571 11.2738 11.2805 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 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 = 0.2000-0.4085-0.4907 ( 6161 PWs) bands (ev): -17.6369 -17.6365 -17.1699 -17.1688 -16.7480 -16.7474 -16.2026 -16.2016 -15.8910 -15.8895 -15.8369 -15.8342 -15.7304 -15.7281 -15.5200 -15.5180 -6.9465 -6.9456 -5.7116 -5.7105 -5.0997 -5.0965 -4.3096 -4.3066 -3.8030 -3.8002 -3.4252 -3.4246 -3.2939 -3.2920 -3.0273 -3.0254 -2.3731 -2.3702 -1.6118 -1.6055 -1.1919 -1.1853 -1.0621 -1.0591 -0.8113 -0.8037 -0.5246 -0.5230 -0.3440 -0.3422 -0.1021 -0.0972 0.0589 0.0636 0.1123 0.1191 0.4762 0.4829 0.6113 0.6163 0.8091 0.8128 0.8917 0.8979 1.1843 1.1882 1.5567 1.5615 9.2285 9.2319 9.7085 9.7121 10.0008 10.0070 10.6254 10.6273 11.1179 11.1199 11.3117 11.3150 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 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 = 0.2000-0.4085-0.2863 ( 6159 PWs) bands (ev): -17.6862 -17.6860 -17.1009 -17.1003 -16.6859 -16.6852 -16.2621 -16.2602 -15.9508 -15.9489 -15.8419 -15.8394 -15.7116 -15.7091 -15.5027 -15.5009 -6.7248 -6.7233 -5.9657 -5.9647 -5.2321 -5.2309 -4.2332 -4.2299 -3.7075 -3.7052 -3.4062 -3.4049 -3.3028 -3.3006 -3.0342 -3.0322 -2.3874 -2.3849 -1.7090 -1.7031 -1.1563 -1.1499 -1.0202 -1.0150 -0.8477 -0.8445 -0.4483 -0.4447 -0.2216 -0.2160 -0.0956 -0.0874 0.0222 0.0273 0.2233 0.2322 0.3436 0.3475 0.6588 0.6624 0.8066 0.8131 0.9137 0.9198 1.0500 1.0553 1.5359 1.5402 9.1156 9.1189 9.6539 9.6554 10.2414 10.2437 10.7942 10.7974 11.0019 11.0029 11.3535 11.3558 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 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 = 0.2000-0.2149-0.0111 ( 6128 PWs) bands (ev): -17.8229 -17.8228 -17.0045 -17.0039 -16.5422 -16.5395 -16.3349 -16.3345 -15.9292 -15.9269 -15.8406 -15.8377 -15.7209 -15.7172 -15.5138 -15.5120 -6.7213 -6.7191 -6.2181 -6.2160 -5.3906 -5.3889 -3.9067 -3.9015 -3.6082 -3.6039 -3.5009 -3.4996 -3.2887 -3.2858 -3.0387 -3.0379 -2.3809 -2.3786 -1.7535 -1.7487 -1.1837 -1.1796 -1.0638 -1.0604 -0.7967 -0.7914 -0.5586 -0.5513 -0.1482 -0.1423 -0.0192 -0.0159 0.0714 0.0766 0.2471 0.2524 0.4542 0.4568 0.6930 0.6956 0.8085 0.8123 0.8770 0.8787 1.1940 1.1972 1.5349 1.5364 7.9555 7.9559 9.9515 9.9562 10.4749 10.4791 10.6573 10.6618 11.1740 11.1755 11.2650 11.2673 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 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 = 0.2000-0.2149 0.1934 ( 6148 PWs) bands (ev): -17.7702 -17.7700 -17.0783 -17.0768 -16.7116 -16.7105 -16.1458 -16.1440 -15.8733 -15.8708 -15.8420 -15.8382 -15.7487 -15.7453 -15.5297 -15.5272 -7.0418 -7.0404 -5.8747 -5.8733 -5.2731 -5.2711 -3.9226 -3.9192 -3.8346 -3.8295 -3.4673 -3.4649 -3.2611 -3.2602 -3.0273 -3.0263 -2.3565 -2.3529 -1.6306 -1.6257 -1.1832 -1.1800 -1.1162 -1.1126 -0.7561 -0.7499 -0.5456 -0.5399 -0.3180 -0.3142 -0.0460 -0.0417 0.0322 0.0343 0.1403 0.1461 0.5042 0.5070 0.6897 0.6938 0.7863 0.7877 0.9674 0.9704 1.3176 1.3210 1.4845 1.4870 8.2582 8.2589 9.7508 9.7536 10.3848 10.3898 10.5002 10.5029 11.1126 11.1155 11.3362 11.3394 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 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 = 0.2000-0.2149-0.4200 ( 6141 PWs) bands (ev): -17.6687 -17.6683 -17.2718 -17.2705 -16.6994 -16.6987 -16.0391 -16.0372 -15.9118 -15.9083 -15.8436 -15.8406 -15.7329 -15.7294 -15.5212 -15.5183 -7.1757 -7.1746 -5.9325 -5.9310 -4.7325 -4.7277 -4.3717 -4.3688 -3.8036 -3.7989 -3.4745 -3.4727 -3.2421 -3.2411 -2.9609 -2.9598 -2.3485 -2.3452 -1.5654 -1.5594 -1.2266 -1.2212 -1.0349 -1.0254 -0.8366 -0.8303 -0.5070 -0.5043 -0.3354 -0.3307 -0.1476 -0.1427 0.0314 0.0351 0.1266 0.1274 0.4181 0.4233 0.6807 0.6876 0.7649 0.7670 1.0328 1.0348 1.2843 1.2864 1.5705 1.5745 9.0079 9.0097 9.1138 9.1164 10.3261 10.3272 10.5131 10.5167 11.0742 11.0792 11.3210 11.3227 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 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 = 0.2000-0.2149-0.2156 ( 6143 PWs) bands (ev): -17.7499 -17.7497 -17.1626 -17.1619 -16.5987 -16.5982 -16.1762 -16.1750 -15.9457 -15.9442 -15.8481 -15.8455 -15.7101 -15.7063 -15.5053 -15.5034 -6.9515 -6.9503 -6.1420 -6.1413 -5.0265 -5.0230 -4.1551 -4.1505 -3.6923 -3.6892 -3.4496 -3.4481 -3.2582 -3.2561 -2.9903 -2.9890 -2.3734 -2.3714 -1.7070 -1.7020 -1.2195 -1.2138 -0.9966 -0.9930 -0.8287 -0.8215 -0.5077 -0.5036 -0.2397 -0.2285 -0.0474 -0.0422 0.0231 0.0334 0.2314 0.2362 0.3747 0.3795 0.7155 0.7221 0.7593 0.7623 0.9496 0.9536 1.1876 1.1905 1.5864 1.5891 8.3089 8.3099 9.8041 9.8086 10.3340 10.3360 10.6781 10.6800 10.9611 10.9637 11.4592 11.4625 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 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 = 0.4000-0.0425 0.1192 ( 6147 PWs) bands (ev): -17.6807 -17.6805 -17.1061 -17.1053 -16.7113 -16.7100 -16.2708 -16.2704 -15.8789 -15.8767 -15.8468 -15.8447 -15.6801 -15.6779 -15.5567 -15.5543 -6.9047 -6.9045 -5.9214 -5.9197 -5.3231 -5.3215 -3.8808 -3.8777 -3.7024 -3.6977 -3.4667 -3.4653 -3.3748 -3.3739 -3.0512 -3.0503 -2.3652 -2.3642 -1.5879 -1.5847 -1.2963 -1.2916 -1.1213 -1.1189 -0.8553 -0.8537 -0.5860 -0.5849 -0.2192 -0.2176 -0.0669 -0.0642 0.2182 0.2243 0.2766 0.2785 0.4723 0.4758 0.6171 0.6194 0.8149 0.8190 1.0437 1.0477 1.1348 1.1380 1.4750 1.4765 8.5984 8.5991 9.5164 9.5195 9.9229 9.9250 10.6054 10.6067 10.8517 10.8527 11.3578 11.3599 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 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 = 0.4000-0.0425 0.3237 ( 6139 PWs) bands (ev): -17.5894 -17.5890 -17.1661 -17.1654 -16.9059 -16.9048 -16.0838 -16.0810 -15.8906 -15.8872 -15.8389 -15.8358 -15.6954 -15.6932 -15.5515 -15.5484 -7.1567 -7.1557 -5.5933 -5.5916 -5.2216 -5.2204 -4.0448 -4.0435 -3.8251 -3.8228 -3.4709 -3.4681 -3.2871 -3.2854 -2.9937 -2.9929 -2.3768 -2.3751 -1.5296 -1.5263 -1.3142 -1.3089 -1.1133 -1.1086 -0.8783 -0.8755 -0.6259 -0.6229 -0.2558 -0.2522 -0.1187 -0.1125 0.1513 0.1539 0.3002 0.3016 0.4005 0.4044 0.6425 0.6458 0.7966 0.8015 1.0477 1.0522 1.2651 1.2686 1.4936 1.4993 8.9791 8.9807 9.5430 9.5472 9.7759 9.7783 10.5543 10.5568 10.7411 10.7440 11.0647 11.0679 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 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 = 0.4000-0.0425-0.2897 ( 6114 PWs) bands (ev): -17.5056 -17.5053 -17.2572 -17.2562 -16.9496 -16.9487 -16.0276 -16.0266 -15.9017 -15.9002 -15.8435 -15.8421 -15.6929 -15.6914 -15.5326 -15.5305 -7.2703 -7.2698 -5.5115 -5.5095 -4.9874 -4.9839 -4.3041 -4.3017 -3.7692 -3.7667 -3.5168 -3.5149 -3.2278 -3.2266 -2.9769 -2.9763 -2.3988 -2.3980 -1.5103 -1.5073 -1.3519 -1.3487 -1.0318 -1.0288 -0.8828 -0.8780 -0.7020 -0.7004 -0.3493 -0.3474 -0.0463 -0.0451 0.1454 0.1480 0.2530 0.2550 0.3788 0.3809 0.6610 0.6638 0.7850 0.7886 1.0076 1.0094 1.3553 1.3567 1.5463 1.5492 8.9448 8.9462 9.5276 9.5300 10.0676 10.0714 10.5048 10.5085 10.7768 10.7792 11.0160 11.0166 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 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 = 0.4000-0.0425-0.0853 ( 6126 PWs) bands (ev): -17.6380 -17.6378 -17.1247 -17.1239 -16.8301 -16.8297 -16.1614 -16.1589 -15.9206 -15.9180 -15.8338 -15.8311 -15.6768 -15.6750 -15.5391 -15.5376 -7.0699 -7.0691 -5.7515 -5.7508 -5.1956 -5.1943 -4.0440 -4.0403 -3.7158 -3.7118 -3.5056 -3.5045 -3.2742 -3.2724 -3.0385 -3.0370 -2.3894 -2.3892 -1.5502 -1.5466 -1.3704 -1.3657 -1.0555 -1.0537 -0.8260 -0.8220 -0.6491 -0.6450 -0.2566 -0.2544 -0.1001 -0.0922 0.1561 0.1627 0.2951 0.2981 0.4299 0.4319 0.7072 0.7116 0.7498 0.7549 0.9837 0.9870 1.2701 1.2735 1.5162 1.5190 8.5713 8.5717 9.5657 9.5674 10.1520 10.1545 10.7126 10.7158 10.8290 10.8322 11.0792 11.0824 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 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 = 0.4000 0.1511 0.1899 ( 6145 PWs) bands (ev): -17.6513 -17.6510 -17.0452 -17.0445 -16.7734 -16.7722 -16.2771 -16.2760 -15.9235 -15.9213 -15.8379 -15.8368 -15.6695 -15.6671 -15.5856 -15.5825 -6.7269 -6.7248 -5.8662 -5.8643 -5.3591 -5.3561 -4.1144 -4.1119 -3.6236 -3.6201 -3.5154 -3.5131 -3.3200 -3.3182 -3.0505 -3.0493 -2.3773 -2.3761 -1.6461 -1.6432 -1.2657 -1.2596 -1.0614 -1.0574 -0.7677 -0.7628 -0.6524 -0.6480 -0.2296 -0.2274 -0.0751 -0.0702 0.1906 0.1945 0.2786 0.2813 0.4666 0.4708 0.6080 0.6121 0.7670 0.7706 0.9144 0.9202 1.1275 1.1304 1.5081 1.5107 8.8813 8.8821 9.6899 9.6929 10.0346 10.0367 10.8217 10.8264 10.8644 10.8652 11.4345 11.4375 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 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 = 0.4000 0.1511 0.3944 ( 6140 PWs) bands (ev): -17.5320 -17.5317 -17.1802 -17.1796 -16.9094 -16.9079 -16.1042 -16.1028 -15.9370 -15.9335 -15.8310 -15.8291 -15.6775 -15.6757 -15.5808 -15.5774 -7.0337 -7.0320 -5.4573 -5.4547 -5.2160 -5.2146 -4.3294 -4.3279 -3.7155 -3.7150 -3.5482 -3.5459 -3.2436 -3.2412 -2.9722 -2.9711 -2.3947 -2.3935 -1.6457 -1.6426 -1.2522 -1.2470 -1.0895 -1.0833 -0.7866 -0.7850 -0.6754 -0.6729 -0.3219 -0.3187 0.0021 0.0073 0.1002 0.1061 0.2698 0.2709 0.4063 0.4119 0.5853 0.5889 0.7228 0.7287 0.9951 1.0003 1.2649 1.2687 1.5210 1.5274 9.3041 9.3070 9.6168 9.6199 9.9936 9.9964 10.6554 10.6581 10.8244 10.8304 11.0687 11.0714 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 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 = 0.4000 0.1511-0.2190 ( 6139 PWs) bands (ev): -17.5518 -17.5514 -17.1322 -17.1309 -16.9199 -16.9191 -16.1758 -16.1734 -15.8852 -15.8839 -15.8460 -15.8431 -15.6698 -15.6687 -15.5698 -15.5671 -7.0681 -7.0671 -5.4894 -5.4869 -5.0385 -5.0357 -4.4297 -4.4268 -3.7344 -3.7306 -3.5131 -3.5111 -3.2176 -3.2153 -3.0482 -3.0464 -2.3857 -2.3851 -1.5922 -1.5896 -1.3161 -1.3124 -1.0806 -1.0717 -0.8038 -0.8015 -0.5969 -0.5930 -0.3766 -0.3724 -0.0508 -0.0417 0.1397 0.1431 0.2439 0.2479 0.3852 0.3925 0.5936 0.5994 0.7250 0.7301 0.9697 0.9717 1.3121 1.3150 1.5657 1.5684 8.9701 8.9716 9.6793 9.6826 10.2783 10.2815 10.6983 10.7019 10.9134 10.9164 11.0493 11.0507 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 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 = 0.4000 0.1511-0.0146 ( 6148 PWs) bands (ev): -17.6613 -17.6610 -17.0047 -17.0036 -16.7782 -16.7767 -16.3361 -16.3326 -15.8978 -15.8965 -15.8483 -15.8451 -15.6614 -15.6595 -15.5763 -15.5738 -6.7833 -6.7821 -5.8389 -5.8378 -5.2654 -5.2625 -4.1563 -4.1531 -3.6890 -3.6844 -3.4394 -3.4368 -3.2811 -3.2800 -3.1373 -3.1355 -2.3758 -2.3750 -1.5847 -1.5825 -1.3448 -1.3400 -1.0188 -1.0113 -0.8224 -0.8181 -0.4992 -0.4965 -0.3685 -0.3619 -0.0786 -0.0731 0.1366 0.1410 0.2938 0.2964 0.4474 0.4487 0.6474 0.6504 0.7332 0.7367 0.9341 0.9379 1.1636 1.1664 1.5502 1.5516 8.6859 8.6865 9.7006 9.7026 10.2668 10.2691 10.8281 10.8336 10.9582 10.9630 11.1878 11.1918 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 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 = 0.4000 0.3447 0.2606 ( 6136 PWs) bands (ev): -17.5373 -17.5370 -17.1125 -17.1117 -16.7426 -16.7416 -16.3688 -16.3685 -15.9593 -15.9579 -15.8197 -15.8182 -15.6829 -15.6806 -15.5849 -15.5830 -6.4192 -6.4176 -5.8702 -5.8681 -5.2810 -5.2771 -4.4132 -4.4082 -3.6585 -3.6578 -3.5455 -3.5444 -3.2475 -3.2461 -3.0099 -3.0089 -2.4033 -2.4021 -1.7326 -1.7289 -1.2263 -1.2201 -1.0514 -1.0458 -0.7583 -0.7546 -0.6585 -0.6544 -0.2773 -0.2759 -0.0557 -0.0543 0.1645 0.1688 0.2632 0.2657 0.4877 0.4919 0.5506 0.5554 0.6778 0.6804 0.8888 0.8935 1.1202 1.1233 1.5052 1.5080 9.5806 9.5830 9.8915 9.8932 10.2429 10.2468 10.8421 10.8474 11.0310 11.0339 11.1644 11.1687 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 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 = 0.4000 0.3447 0.4651 ( 6141 PWs) bands (ev): -17.4441 -17.4437 -17.2284 -17.2277 -16.7912 -16.7902 -16.3310 -16.3307 -15.9102 -15.9090 -15.8235 -15.8225 -15.6834 -15.6818 -15.5891 -15.5871 -6.7169 -6.7156 -5.5293 -5.5275 -5.0236 -5.0214 -4.6779 -4.6749 -3.7017 -3.7003 -3.5302 -3.5287 -3.2392 -3.2377 -3.0024 -3.0005 -2.4035 -2.4025 -1.7321 -1.7285 -1.2116 -1.2061 -1.0994 -1.0929 -0.8043 -0.8011 -0.6000 -0.5979 -0.3620 -0.3588 0.0189 0.0245 0.0704 0.0749 0.2637 0.2695 0.4271 0.4343 0.5819 0.5881 0.6351 0.6393 0.9751 0.9810 1.1646 1.1678 1.5361 1.5408 9.7049 9.7079 9.8746 9.8774 10.3035 10.3086 10.6846 10.6908 10.8569 10.8599 11.1526 11.1560 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 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 = 0.4000 0.3447-0.1483 ( 6136 PWs) bands (ev): -17.5318 -17.5316 -17.0410 -17.0404 -16.8464 -16.8453 -16.4063 -16.4048 -15.8800 -15.8792 -15.8384 -15.8369 -15.6727 -15.6707 -15.5862 -15.5841 -6.7200 -6.7193 -5.4936 -5.4905 -5.0791 -5.0782 -4.6194 -4.6163 -3.7517 -3.7487 -3.4377 -3.4353 -3.2691 -3.2667 -3.1075 -3.1055 -2.3814 -2.3803 -1.6747 -1.6726 -1.3134 -1.3092 -1.0247 -1.0175 -0.7806 -0.7766 -0.4907 -0.4881 -0.4439 -0.4416 -0.0920 -0.0832 0.1814 0.1879 0.2633 0.2683 0.3497 0.3548 0.6045 0.6117 0.6474 0.6537 0.9218 0.9240 1.1726 1.1753 1.5874 1.5895 9.2904 9.2929 9.9079 9.9099 10.4999 10.5014 10.7867 10.7890 11.0652 11.0707 11.2220 11.2230 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 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 = 0.4000 0.3447 0.0561 ( 6140 PWs) bands (ev): -17.5882 -17.5879 -16.9685 -16.9673 -16.7615 -16.7602 -16.4841 -16.4819 -15.9136 -15.9121 -15.8392 -15.8369 -15.6744 -15.6717 -15.5816 -15.5796 -6.4302 -6.4292 -5.8391 -5.8371 -5.2940 -5.2908 -4.3906 -4.3854 -3.7113 -3.7085 -3.4284 -3.4268 -3.2878 -3.2866 -3.1167 -3.1140 -2.3847 -2.3835 -1.6767 -1.6744 -1.3261 -1.3192 -0.9267 -0.9246 -0.8214 -0.8156 -0.5417 -0.5397 -0.3541 -0.3509 -0.0517 -0.0488 0.0757 0.0823 0.3169 0.3235 0.4732 0.4765 0.6159 0.6218 0.6454 0.6484 0.8587 0.8631 1.0947 1.0980 1.5560 1.5569 9.2380 9.2395 9.9021 9.9034 10.4346 10.4395 10.9545 10.9599 11.0951 11.0980 11.2723 11.2772 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 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 = 0.4000-0.4298-0.0222 ( 6145 PWs) bands (ev): -17.4702 -17.4700 -17.2369 -17.2363 -16.6538 -16.6535 -16.4197 -16.4186 -15.9529 -15.9520 -15.8199 -15.8171 -15.6903 -15.6875 -15.5621 -15.5600 -6.3833 -6.3805 -6.0450 -6.0433 -5.0896 -5.0882 -4.4365 -4.4360 -3.6855 -3.6832 -3.5347 -3.5332 -3.2344 -3.2331 -3.0035 -3.0030 -2.4357 -2.4346 -1.7095 -1.7043 -1.1966 -1.1910 -1.1033 -1.1025 -0.8359 -0.8324 -0.6624 -0.6581 -0.2747 -0.2718 -0.0100 -0.0092 0.1979 0.2054 0.2488 0.2540 0.4443 0.4502 0.5442 0.5481 0.7309 0.7343 0.9529 0.9553 1.0963 1.0991 1.4794 1.4818 9.5560 9.5578 9.8519 9.8554 10.3624 10.3659 10.7039 10.7074 11.0156 11.0218 11.1452 11.1491 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 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 = 0.4000-0.4298 0.1823 ( 6139 PWs) bands (ev): -17.4665 -17.4659 -17.2257 -17.2245 -16.6662 -16.6645 -16.4667 -16.4652 -15.8889 -15.8878 -15.8273 -15.8255 -15.6935 -15.6914 -15.5689 -15.5669 -6.6181 -6.6169 -5.7389 -5.7373 -5.0671 -5.0651 -4.4917 -4.4901 -3.7324 -3.7291 -3.4631 -3.4618 -3.2930 -3.2903 -3.0375 -3.0357 -2.4093 -2.4079 -1.6753 -1.6707 -1.2653 -1.2623 -1.0475 -1.0429 -0.7940 -0.7884 -0.6916 -0.6876 -0.3465 -0.3449 -0.0103 -0.0077 0.0850 0.0905 0.2682 0.2769 0.5365 0.5398 0.5713 0.5789 0.7156 0.7181 0.9648 0.9707 1.0579 1.0603 1.5306 1.5350 9.6036 9.6069 9.8319 9.8363 10.0497 10.0511 10.8041 10.8087 11.0482 11.0517 11.2911 11.2949 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 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 = 0.4000-0.4298-0.4311 ( 6131 PWs) bands (ev): -17.4804 -17.4798 -17.1070 -17.1059 -16.8851 -16.8845 -16.3583 -16.3572 -15.8843 -15.8835 -15.8370 -15.8356 -15.6887 -15.6865 -15.5580 -15.5561 -6.7713 -6.7710 -5.3934 -5.3927 -5.1047 -5.1015 -4.6438 -4.6408 -3.7586 -3.7564 -3.3836 -3.3821 -3.3314 -3.3305 -3.0953 -3.0936 -2.3920 -2.3903 -1.6434 -1.6401 -1.3218 -1.3168 -0.9890 -0.9832 -0.8220 -0.8173 -0.4902 -0.4878 -0.4166 -0.4152 -0.1293 -0.1263 0.1023 0.1119 0.2188 0.2239 0.4663 0.4749 0.6081 0.6148 0.7136 0.7186 0.9373 0.9404 1.1031 1.1058 1.5748 1.5782 9.5865 9.5904 9.9056 9.9106 10.2745 10.2762 10.5977 10.6011 11.0179 11.0243 11.1530 11.1572 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 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 = 0.4000-0.4298-0.2267 ( 6137 PWs) bands (ev): -17.4812 -17.4808 -17.1488 -17.1479 -16.8289 -16.8278 -16.3360 -16.3358 -15.9322 -15.9309 -15.8370 -15.8340 -15.6868 -15.6841 -15.5514 -15.5496 -6.6539 -6.6529 -5.6208 -5.6192 -5.1134 -5.1120 -4.5764 -4.5732 -3.6977 -3.6952 -3.4691 -3.4684 -3.2627 -3.2626 -3.0609 -3.0584 -2.4198 -2.4184 -1.6816 -1.6771 -1.2691 -1.2624 -1.0393 -1.0319 -0.8298 -0.8254 -0.5325 -0.5302 -0.3043 -0.2992 -0.0395 -0.0322 0.0171 0.0220 0.2987 0.3080 0.4313 0.4358 0.5602 0.5671 0.7276 0.7336 0.9264 0.9311 1.1205 1.1248 1.5202 1.5219 9.6205 9.6255 9.9428 9.9470 10.3910 10.3986 10.5990 10.6018 10.8770 10.8831 11.1480 11.1489 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 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 = 0.4000-0.2362 0.0485 ( 6137 PWs) bands (ev): -17.5950 -17.5948 -17.1860 -17.1855 -16.6593 -16.6580 -16.3411 -16.3404 -15.9211 -15.9187 -15.8271 -15.8249 -15.6831 -15.6808 -15.5456 -15.5439 -6.7346 -6.7325 -6.0061 -6.0042 -5.1965 -5.1946 -4.0394 -4.0385 -3.7082 -3.7048 -3.5353 -3.5326 -3.2837 -3.2815 -3.0285 -3.0280 -2.4039 -2.4027 -1.6199 -1.6139 -1.2272 -1.2194 -1.1519 -1.1474 -0.8325 -0.8275 -0.7315 -0.7255 -0.1884 -0.1839 -0.0196 -0.0184 0.1769 0.1826 0.2587 0.2613 0.4826 0.4858 0.6737 0.6807 0.7542 0.7589 1.0248 1.0277 1.0924 1.0972 1.4546 1.4561 8.9048 8.9057 9.5715 9.5748 10.1145 10.1157 10.6537 10.6560 10.9481 10.9514 11.4091 11.4134 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 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 = 0.4000-0.2362 0.2530 ( 6152 PWs) bands (ev): -17.5568 -17.5562 -17.1901 -17.1888 -16.7980 -16.7967 -16.2599 -16.2572 -15.8686 -15.8666 -15.8406 -15.8389 -15.6926 -15.6909 -15.5464 -15.5445 -6.9426 -6.9418 -5.7039 -5.7016 -5.1744 -5.1726 -4.1628 -4.1601 -3.7711 -3.7659 -3.4353 -3.4327 -3.3296 -3.3285 -3.0393 -3.0379 -2.3774 -2.3751 -1.5528 -1.5481 -1.2891 -1.2826 -1.1306 -1.1218 -0.8625 -0.8568 -0.6009 -0.5970 -0.3175 -0.3161 -0.0889 -0.0844 0.0984 0.1010 0.2592 0.2622 0.5066 0.5140 0.6942 0.6986 0.8133 0.8169 0.9954 1.0001 1.1064 1.1085 1.4985 1.5033 9.1793 9.1824 9.6130 9.6178 9.8612 9.8648 10.4987 10.5017 10.8805 10.8848 11.2995 11.3045 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 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 = 0.4000-0.2362-0.3604 ( 6129 PWs) bands (ev): -17.4411 -17.4401 -17.2700 -17.2688 -16.9417 -16.9411 -16.1338 -16.1317 -15.8940 -15.8923 -15.8435 -15.8415 -15.6911 -15.6893 -15.5280 -15.5265 -7.1168 -7.1162 -5.4922 -5.4905 -4.9018 -4.8987 -4.5201 -4.5180 -3.7533 -3.7494 -3.4650 -3.4624 -3.2618 -3.2608 -3.0352 -3.0337 -2.3948 -2.3927 -1.5166 -1.5116 -1.3393 -1.3368 -1.0204 -1.0131 -0.9469 -0.9428 -0.5616 -0.5590 -0.3437 -0.3387 -0.1115 -0.1040 0.0628 0.0689 0.2775 0.2801 0.3980 0.4079 0.6744 0.6787 0.7948 0.7987 0.9909 0.9932 1.2069 1.2095 1.5497 1.5535 9.3162 9.3185 9.7072 9.7114 10.1028 10.1053 10.3542 10.3561 10.7733 10.7761 11.0803 11.0834 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 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 = 0.4000-0.2362-0.1560 ( 6125 PWs) bands (ev): -17.5125 -17.5124 -17.2331 -17.2324 -16.8470 -16.8464 -16.1636 -16.1628 -15.9453 -15.9426 -15.8380 -15.8357 -15.6811 -15.6787 -15.5285 -15.5270 -6.9836 -6.9820 -5.7051 -5.7042 -5.0311 -5.0283 -4.3284 -4.3249 -3.6521 -3.6492 -3.5557 -3.5553 -3.2431 -3.2418 -3.0168 -3.0153 -2.4226 -2.4214 -1.5939 -1.5875 -1.3100 -1.3026 -1.0943 -1.0882 -0.8221 -0.8172 -0.6565 -0.6542 -0.2723 -0.2657 -0.0336 -0.0290 0.0632 0.0681 0.3447 0.3506 0.3925 0.3946 0.6678 0.6728 0.7764 0.7796 0.9662 0.9696 1.1976 1.2002 1.5038 1.5058 8.9989 9.0008 9.7533 9.7576 10.2610 10.2627 10.5794 10.5827 10.7762 10.7784 11.2076 11.2104 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 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 4.1149 ev ! total energy = -306.17249930 Ry Harris-Foulkes estimate = -306.17249931 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.10114432 Ry hartree contribution = 126.46398886 Ry xc contribution = -85.98868014 Ry ewald contribution = -158.54666370 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file SiO2.save init_run : 11.60s CPU 6.07s WALL ( 1 calls) electrons : 556.91s CPU 301.91s WALL ( 1 calls) Called by init_run: wfcinit : 10.34s CPU 5.33s WALL ( 1 calls) potinit : 0.32s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 478.69s CPU 260.39s WALL ( 18 calls) sum_band : 72.25s CPU 38.11s WALL ( 18 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 19 calls) v_h : 0.03s CPU 0.01s WALL ( 19 calls) v_xc : 0.24s CPU 0.13s WALL ( 19 calls) newd : 5.54s CPU 3.18s WALL ( 19 calls) mix_rho : 0.21s CPU 0.12s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.61s CPU 0.83s WALL ( 1887 calls) cegterg : 461.54s CPU 251.54s WALL ( 918 calls) Called by sum_band: sum_band:bec : 16.14s CPU 8.21s WALL ( 918 calls) addusdens : 1.97s CPU 1.31s WALL ( 18 calls) Called by *egterg: h_psi : 280.40s CPU 150.00s WALL ( 3806 calls) s_psi : 29.98s CPU 15.53s WALL ( 3806 calls) g_psi : 0.60s CPU 0.29s WALL ( 2837 calls) cdiaghg : 104.03s CPU 60.28s WALL ( 3755 calls) cegterg:over : 22.40s CPU 12.11s WALL ( 2837 calls) cegterg:upda : 15.12s CPU 8.10s WALL ( 2837 calls) cegterg:last : 4.16s CPU 2.57s WALL ( 922 calls) cdiaghg:chol : 6.11s CPU 3.46s WALL ( 3755 calls) cdiaghg:inve : 3.88s CPU 2.24s WALL ( 3755 calls) cdiaghg:para : 6.91s CPU 4.11s WALL ( 7510 calls) Called by h_psi: h_psi:vloc : 217.82s CPU 117.38s WALL ( 3806 calls) h_psi:vnl : 61.83s CPU 32.18s WALL ( 3806 calls) add_vuspsi : 36.11s CPU 18.50s WALL ( 3806 calls) General routines calbec : 34.82s CPU 18.34s WALL ( 4724 calls) fft : 0.74s CPU 0.41s WALL ( 573 calls) ffts : 0.07s CPU 0.05s WALL ( 148 calls) fftw : 238.52s CPU 128.36s WALL ( 951824 calls) interpolate : 0.22s CPU 0.12s WALL ( 148 calls) Parallel routines fft_scatter : 115.42s CPU 62.02s WALL ( 952545 calls) PWSCF : 9m34.11s CPU 5m17.66s WALL This run was terminated on: 4:30: 7 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=