Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:49 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 64 37 10 3059 1343 206 Max 65 38 11 3064 1363 212 Sum 2327 1351 395 110205 48721 7541 bravais-lattice index = 14 lattice parameter (alat) = 9.5121 a.u. unit-cell volume = 1119.2500 (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)= 9.512061 celldm(2)= 1.000000 celldm(3)= 1.332753 celldm(4)= 0.140548 celldm(5)= 0.140548 celldm(6)= -0.073673 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.073673 0.997282 0.000000 ) a(3) = ( 0.187316 0.201664 1.304022 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.073874 -0.155069 ) b(2) = ( 0.000000 1.002725 -0.155069 ) b(3) = ( 0.000000 0.000000 0.766858 ) 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 0.1917145), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3834290), wk = 0.0100000 k( 4) = ( 0.0000000 0.2005450 -0.0310139), wk = 0.0200000 k( 5) = ( 0.0000000 0.2005450 0.1607006), wk = 0.0200000 k( 6) = ( 0.0000000 0.2005450 -0.4144429), wk = 0.0200000 k( 7) = ( 0.0000000 0.2005450 -0.2227284), wk = 0.0200000 k( 8) = ( 0.0000000 0.4010900 -0.0620278), wk = 0.0200000 k( 9) = ( 0.0000000 0.4010900 0.1296867), wk = 0.0200000 k( 10) = ( 0.0000000 0.4010900 -0.4454568), wk = 0.0200000 k( 11) = ( 0.0000000 0.4010900 -0.2537423), wk = 0.0200000 k( 12) = ( 0.2000000 0.0147747 -0.0310139), wk = 0.0200000 k( 13) = ( 0.2000000 0.0147747 0.1607006), wk = 0.0200000 k( 14) = ( 0.2000000 0.0147747 -0.4144429), wk = 0.0200000 k( 15) = ( 0.2000000 0.0147747 -0.2227284), wk = 0.0200000 k( 16) = ( 0.2000000 0.2153197 -0.0620278), wk = 0.0200000 k( 17) = ( 0.2000000 0.2153197 0.1296867), wk = 0.0200000 k( 18) = ( 0.2000000 0.2153197 -0.4454568), wk = 0.0200000 k( 19) = ( 0.2000000 0.2153197 -0.2537423), wk = 0.0200000 k( 20) = ( 0.2000000 0.4158647 -0.0930417), wk = 0.0200000 k( 21) = ( 0.2000000 0.4158647 0.0986729), wk = 0.0200000 k( 22) = ( 0.2000000 0.4158647 -0.4764707), wk = 0.0200000 k( 23) = ( 0.2000000 0.4158647 -0.2847562), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3863152 0.0310139), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3863152 0.2227284), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3863152 -0.3524151), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3863152 -0.1607006), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1857703 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1857703 0.1917145), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1857703 -0.3834290), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1857703 -0.1917145), wk = 0.0200000 k( 32) = ( 0.4000000 0.0295495 -0.0620278), wk = 0.0200000 k( 33) = ( 0.4000000 0.0295495 0.1296867), wk = 0.0200000 k( 34) = ( 0.4000000 0.0295495 -0.4454568), wk = 0.0200000 k( 35) = ( 0.4000000 0.0295495 -0.2537423), wk = 0.0200000 k( 36) = ( 0.4000000 0.2300945 -0.0930417), wk = 0.0200000 k( 37) = ( 0.4000000 0.2300945 0.0986729), wk = 0.0200000 k( 38) = ( 0.4000000 0.2300945 -0.4764707), wk = 0.0200000 k( 39) = ( 0.4000000 0.2300945 -0.2847562), wk = 0.0200000 k( 40) = ( 0.4000000 0.4306394 -0.1240555), wk = 0.0200000 k( 41) = ( 0.4000000 0.4306394 0.0676590), wk = 0.0200000 k( 42) = ( 0.4000000 0.4306394 -0.5074846), wk = 0.0200000 k( 43) = ( 0.4000000 0.4306394 -0.3157701), wk = 0.0200000 k( 44) = ( 0.4000000 -0.3715405 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.3715405 0.1917145), wk = 0.0200000 k( 46) = ( 0.4000000 -0.3715405 -0.3834290), wk = 0.0200000 k( 47) = ( 0.4000000 -0.3715405 -0.1917145), wk = 0.0200000 k( 48) = ( 0.4000000 -0.1709955 -0.0310139), wk = 0.0200000 k( 49) = ( 0.4000000 -0.1709955 0.1607006), wk = 0.0200000 k( 50) = ( 0.4000000 -0.1709955 -0.4144429), wk = 0.0200000 k( 51) = ( 0.4000000 -0.1709955 -0.2227284), 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: 110205 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 48721 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 344, 76) NL pseudopotentials 0.65 Mb ( 172, 248) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3061) G-vector shells 0.02 Mb ( 2923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 344, 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 9.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 28.1 secs total energy = -304.82683341 Ry Harris-Foulkes estimate = -307.04021255 Ry estimated scf accuracy < 3.13611670 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 3.2 total cpu time spent up to now is 46.8 secs total energy = -305.68905062 Ry Harris-Foulkes estimate = -306.88934446 Ry estimated scf accuracy < 2.39579630 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 1.0 total cpu time spent up to now is 58.4 secs total energy = -305.66392949 Ry Harris-Foulkes estimate = -305.88315908 Ry estimated scf accuracy < 0.33465768 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 4.1 total cpu time spent up to now is 80.1 secs total energy = -306.19890039 Ry Harris-Foulkes estimate = -306.43867786 Ry estimated scf accuracy < 0.85939794 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 1.0 total cpu time spent up to now is 91.7 secs total energy = -306.10663213 Ry Harris-Foulkes estimate = -306.21578323 Ry estimated scf accuracy < 0.40363817 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 106.7 secs total energy = -306.18207373 Ry Harris-Foulkes estimate = -306.17938075 Ry estimated scf accuracy < 0.02809483 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.39E-05, avg # of iterations = 3.9 total cpu time spent up to now is 120.6 secs total energy = -306.17254180 Ry Harris-Foulkes estimate = -306.18360376 Ry estimated scf accuracy < 0.03517606 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.39E-05, avg # of iterations = 3.5 total cpu time spent up to now is 133.7 secs total energy = -306.17130538 Ry Harris-Foulkes estimate = -306.17432423 Ry estimated scf accuracy < 0.01245791 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 5.9 total cpu time spent up to now is 154.2 secs total energy = -306.17482080 Ry Harris-Foulkes estimate = -306.17469498 Ry estimated scf accuracy < 0.00086477 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.35E-06, avg # of iterations = 4.3 total cpu time spent up to now is 168.7 secs total energy = -306.17438966 Ry Harris-Foulkes estimate = -306.17487986 Ry estimated scf accuracy < 0.00115538 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 2.9 total cpu time spent up to now is 181.4 secs total energy = -306.17437479 Ry Harris-Foulkes estimate = -306.17448269 Ry estimated scf accuracy < 0.00022889 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 3.4 total cpu time spent up to now is 200.9 secs total energy = -306.17493900 Ry Harris-Foulkes estimate = -306.17471993 Ry estimated scf accuracy < 0.00057412 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 1.1 total cpu time spent up to now is 212.5 secs total energy = -306.17494965 Ry Harris-Foulkes estimate = -306.17495774 Ry estimated scf accuracy < 0.00105769 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 2.4 total cpu time spent up to now is 225.7 secs total energy = -306.17486474 Ry Harris-Foulkes estimate = -306.17496375 Ry estimated scf accuracy < 0.00114157 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 237.4 secs total energy = -306.17477890 Ry Harris-Foulkes estimate = -306.17486844 Ry estimated scf accuracy < 0.00100588 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 249.1 secs total energy = -306.17465225 Ry Harris-Foulkes estimate = -306.17478228 Ry estimated scf accuracy < 0.00081952 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 260.8 secs total energy = -306.17437429 Ry Harris-Foulkes estimate = -306.17465872 Ry estimated scf accuracy < 0.00053966 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 279.4 secs total energy = -306.17453693 Ry Harris-Foulkes estimate = -306.17454404 Ry estimated scf accuracy < 0.00002955 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-08, avg # of iterations = 1.0 total cpu time spent up to now is 291.5 secs total energy = -306.17452965 Ry Harris-Foulkes estimate = -306.17453754 Ry estimated scf accuracy < 0.00001547 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 309.6 secs total energy = -306.17453535 Ry Harris-Foulkes estimate = -306.17453746 Ry estimated scf accuracy < 0.00000707 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 321.3 secs total energy = -306.17453916 Ry Harris-Foulkes estimate = -306.17453561 Ry estimated scf accuracy < 0.00000326 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 338.6 secs total energy = -306.17453201 Ry Harris-Foulkes estimate = -306.17454016 Ry estimated scf accuracy < 0.00001584 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-09, avg # of iterations = 4.0 total cpu time spent up to now is 360.6 secs total energy = -306.17452879 Ry Harris-Foulkes estimate = -306.17454086 Ry estimated scf accuracy < 0.00001873 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-09, avg # of iterations = 4.0 total cpu time spent up to now is 383.3 secs total energy = -306.17453500 Ry Harris-Foulkes estimate = -306.17454700 Ry estimated scf accuracy < 0.00003858 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 401.8 secs total energy = -306.17453453 Ry Harris-Foulkes estimate = -306.17453743 Ry estimated scf accuracy < 0.00000698 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-09, avg # of iterations = 1.8 total cpu time spent up to now is 414.2 secs total energy = -306.17453440 Ry Harris-Foulkes estimate = -306.17453490 Ry estimated scf accuracy < 0.00000157 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 432.1 secs total energy = -306.17453533 Ry Harris-Foulkes estimate = -306.17453535 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 1.4 total cpu time spent up to now is 444.2 secs total energy = -306.17453531 Ry Harris-Foulkes estimate = -306.17453533 Ry estimated scf accuracy < 0.00000004 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-11, avg # of iterations = 3.0 total cpu time spent up to now is 459.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6111 PWs) bands (ev): -17.9020 -17.9020 -16.8371 -16.8371 -16.3642 -16.3642 -15.9886 -15.9886 -15.8256 -15.8256 -15.7684 -15.7684 -15.7589 -15.7589 -15.4000 -15.4000 -6.7626 -6.7626 -6.3940 -6.3940 -5.5385 -5.5385 -4.0088 -4.0088 -3.5349 -3.5349 -3.3106 -3.3106 -3.2755 -3.2755 -3.1020 -3.1020 -2.1445 -2.1445 -1.7302 -1.7302 -1.0590 -1.0590 -1.0017 -1.0017 -0.7204 -0.7204 -0.4543 -0.4543 -0.1049 -0.1049 -0.0806 -0.0806 0.0984 0.0984 0.1835 0.1835 0.5905 0.5905 0.6851 0.6851 1.1856 1.1856 1.4721 1.4721 1.5336 1.5336 1.7266 1.7266 7.3401 7.3401 10.5017 10.5017 10.7562 10.7562 10.8267 10.8267 11.0857 11.0857 11.5571 11.5571 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 0.1917 ( 6104 PWs) bands (ev): -17.8430 -17.8429 -17.0199 -17.0189 -16.2816 -16.2799 -15.9917 -15.9904 -15.8388 -15.8354 -15.8073 -15.8054 -15.6513 -15.6462 -15.4029 -15.4027 -6.9972 -6.9964 -6.4345 -6.4341 -5.1002 -5.0958 -4.0375 -4.0370 -3.8289 -3.8218 -3.4553 -3.4540 -3.0558 -3.0528 -2.9820 -2.9807 -2.0736 -2.0725 -1.7095 -1.7077 -1.0833 -1.0807 -0.9396 -0.9374 -0.6864 -0.6822 -0.4358 -0.4351 -0.2337 -0.2252 -0.1128 -0.1092 0.0690 0.0788 0.1053 0.1077 0.4729 0.4771 0.6321 0.6362 1.2565 1.2657 1.4808 1.4841 1.5460 1.5560 1.7045 1.7056 7.7265 7.7268 9.8201 9.8214 10.7245 10.7323 11.1053 11.1085 11.2027 11.2066 11.5498 11.5575 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 0.0000-0.3834 ( 6102 PWs) bands (ev): -17.7633 -17.7633 -17.1871 -17.1871 -16.2321 -16.2321 -15.9957 -15.9957 -15.8456 -15.8456 -15.8059 -15.8059 -15.5771 -15.5771 -15.4065 -15.4065 -7.1762 -7.1762 -6.4529 -6.4529 -4.4579 -4.4579 -4.3287 -4.3287 -4.0611 -4.0611 -3.5327 -3.5327 -2.9350 -2.9350 -2.8903 -2.8903 -2.0004 -2.0004 -1.6728 -1.6728 -1.1017 -1.1017 -0.8169 -0.8169 -0.6953 -0.6953 -0.4350 -0.4350 -0.3830 -0.3830 -0.1064 -0.1064 -0.0339 -0.0339 0.0890 0.0890 0.3856 0.3856 0.5747 0.5747 1.3483 1.3483 1.4825 1.4825 1.5531 1.5531 1.6866 1.6866 8.5057 8.5057 8.8807 8.8807 10.9573 10.9573 11.0500 11.0500 11.3576 11.3576 11.6408 11.6410 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 0.2005-0.0310 ( 6097 PWs) bands (ev): -17.8169 -17.8169 -16.8366 -16.8356 -16.5040 -16.5025 -16.0590 -16.0567 -15.8163 -15.8141 -15.7845 -15.7810 -15.6464 -15.6426 -15.4199 -15.4187 -6.8222 -6.8212 -6.2022 -6.2006 -5.5460 -5.5437 -4.0399 -4.0369 -3.5735 -3.5707 -3.3365 -3.3333 -3.2638 -3.2603 -3.0574 -3.0552 -2.0988 -2.0956 -1.6548 -1.6486 -1.1087 -1.1063 -1.0675 -1.0646 -0.7296 -0.7278 -0.4560 -0.4501 -0.2323 -0.2268 -0.0280 -0.0220 0.1238 0.1277 0.2327 0.2337 0.6443 0.6497 0.6935 0.7052 1.1572 1.1621 1.3423 1.3483 1.4662 1.4740 1.6487 1.6524 7.7649 7.7649 10.4049 10.4122 10.7016 10.7143 10.8879 10.8933 11.1846 11.1883 11.3449 11.3459 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 0.2005 0.1607 ( 6094 PWs) bands (ev): -17.7667 -17.7666 -16.9961 -16.9945 -16.3825 -16.3816 -16.1343 -16.1316 -15.8196 -15.8187 -15.7832 -15.7807 -15.5754 -15.5709 -15.4150 -15.4134 -6.8482 -6.8474 -6.4052 -6.4035 -5.2314 -5.2268 -4.1259 -4.1223 -3.6083 -3.6047 -3.5310 -3.5291 -3.1663 -3.1644 -2.9158 -2.9150 -2.0174 -2.0134 -1.6724 -1.6666 -1.1415 -1.1389 -1.0217 -1.0164 -0.7183 -0.7167 -0.4758 -0.4731 -0.2179 -0.2069 -0.0084 -0.0042 0.1267 0.1310 0.2058 0.2076 0.4943 0.5026 0.6749 0.6785 1.1732 1.1801 1.3472 1.3493 1.4357 1.4409 1.6825 1.6879 8.0155 8.0156 10.0482 10.0532 10.6167 10.6269 10.9263 10.9280 11.1702 11.1759 11.5399 11.5462 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 0.2005-0.4144 ( 6096 PWs) bands (ev): -17.6736 -17.6734 -17.1632 -17.1624 -16.4601 -16.4587 -15.9999 -15.9972 -15.8227 -15.8221 -15.7744 -15.7727 -15.5449 -15.5422 -15.4149 -15.4131 -7.1692 -7.1682 -6.2665 -6.2643 -4.6739 -4.6684 -4.3490 -4.3456 -3.9505 -3.9469 -3.4663 -3.4637 -3.1342 -3.1339 -2.7916 -2.7896 -1.9340 -1.9305 -1.6190 -1.6123 -1.1550 -1.1521 -0.9586 -0.9527 -0.7695 -0.7679 -0.5717 -0.5690 -0.2152 -0.2044 -0.0637 -0.0616 0.1120 0.1164 0.2217 0.2260 0.3796 0.3868 0.6104 0.6128 1.2000 1.2014 1.3439 1.3471 1.4759 1.4831 1.6783 1.6836 8.7984 8.7992 9.1449 9.1468 10.7824 10.7857 10.9370 10.9399 11.2634 11.2668 11.5723 11.5729 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 0.2005-0.2227 ( 6098 PWs) bands (ev): -17.7464 -17.7463 -17.0083 -17.0079 -16.5343 -16.5337 -15.9353 -15.9321 -15.8255 -15.8234 -15.7698 -15.7676 -15.6237 -15.6196 -15.4220 -15.4207 -7.1277 -7.1266 -6.1492 -6.1479 -5.0717 -5.0693 -4.0908 -4.0888 -3.9048 -3.8998 -3.3680 -3.3652 -3.2207 -3.2195 -2.8751 -2.8732 -2.0165 -2.0133 -1.6245 -1.6164 -1.1152 -1.1116 -0.9895 -0.9869 -0.7865 -0.7843 -0.5392 -0.5345 -0.2410 -0.2327 -0.0791 -0.0732 0.0862 0.0908 0.2578 0.2617 0.5136 0.5169 0.6610 0.6675 1.1693 1.1762 1.3437 1.3473 1.5241 1.5341 1.6304 1.6371 8.2038 8.2043 9.8555 9.8559 10.8429 10.8439 10.9454 10.9535 11.1189 11.1240 11.3233 11.3275 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 0.4011-0.0620 ( 6093 PWs) bands (ev): -17.6163 -17.6162 -16.9892 -16.9886 -16.6066 -16.6054 -16.1103 -16.1092 -15.8290 -15.8283 -15.7866 -15.7856 -15.5399 -15.5374 -15.4523 -15.4505 -6.8380 -6.8373 -6.0737 -6.0721 -5.4113 -5.4092 -4.0306 -4.0277 -3.7402 -3.7393 -3.3574 -3.3539 -3.2823 -3.2795 -2.9152 -2.9143 -2.1030 -2.1017 -1.4379 -1.4312 -1.2598 -1.2558 -1.0567 -1.0533 -0.8087 -0.8050 -0.5659 -0.5632 -0.3118 -0.3089 0.0040 0.0094 0.1569 0.1643 0.3755 0.3769 0.7020 0.7037 0.8239 0.8275 1.0319 1.0392 1.1344 1.1365 1.3671 1.3758 1.5344 1.5384 8.7257 8.7260 9.9875 9.9901 10.4984 10.5003 10.8957 10.8979 10.9813 10.9874 11.2518 11.2535 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 0.4011 0.1297 ( 6094 PWs) bands (ev): -17.5638 -17.5636 -17.0217 -17.0206 -16.7057 -16.7048 -16.0870 -16.0847 -15.8279 -15.8267 -15.7655 -15.7650 -15.5097 -15.5069 -15.4406 -15.4387 -6.9476 -6.9473 -6.0092 -6.0074 -5.2823 -5.2809 -4.2448 -4.2405 -3.6228 -3.6215 -3.5059 -3.5030 -3.2134 -3.2115 -2.8676 -2.8665 -1.9980 -1.9962 -1.4656 -1.4597 -1.2948 -1.2908 -1.0678 -1.0642 -0.7498 -0.7480 -0.5587 -0.5565 -0.2878 -0.2836 0.0545 0.0622 0.1788 0.1861 0.3476 0.3522 0.6193 0.6285 0.7970 0.7992 0.9522 0.9559 1.1625 1.1649 1.2782 1.2857 1.6302 1.6348 8.8588 8.8596 10.0400 10.0443 10.5216 10.5264 10.8141 10.8155 11.0906 11.0976 11.2821 11.2839 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 0.4011-0.4455 ( 6100 PWs) bands (ev): -17.4511 -17.4507 -17.1329 -17.1318 -16.8129 -16.8121 -16.0189 -16.0181 -15.8285 -15.8280 -15.7408 -15.7397 -15.5021 -15.4998 -15.4201 -15.4180 -7.1526 -7.1521 -5.8709 -5.8692 -4.9778 -4.9753 -4.4813 -4.4791 -3.7374 -3.7352 -3.4619 -3.4607 -3.2480 -3.2472 -2.7903 -2.7892 -1.8696 -1.8676 -1.4777 -1.4713 -1.3164 -1.3103 -1.0782 -1.0746 -0.7697 -0.7693 -0.5489 -0.5461 -0.2535 -0.2496 0.0319 0.0322 0.2316 0.2330 0.3399 0.3483 0.4685 0.4768 0.8140 0.8161 0.9135 0.9159 1.1407 1.1438 1.2821 1.2875 1.6695 1.6715 9.4137 9.4151 9.7556 9.7605 10.2804 10.2855 10.7622 10.7639 11.1928 11.1984 11.3639 11.3658 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 0.4011-0.2537 ( 6092 PWs) bands (ev): -17.5374 -17.5373 -17.0444 -17.0439 -16.7608 -16.7603 -16.0142 -16.0119 -15.8343 -15.8319 -15.7565 -15.7547 -15.5282 -15.5257 -15.4426 -15.4400 -7.0767 -7.0760 -5.9034 -5.9023 -5.1815 -5.1791 -4.1805 -4.1780 -3.8220 -3.8183 -3.4674 -3.4635 -3.2208 -3.2177 -2.8250 -2.8233 -1.9974 -1.9962 -1.4379 -1.4298 -1.2877 -1.2830 -1.0386 -1.0354 -0.8135 -0.8101 -0.5805 -0.5784 -0.3196 -0.3170 0.0094 0.0127 0.2134 0.2195 0.3815 0.3864 0.5280 0.5310 0.8460 0.8507 1.0111 1.0153 1.1056 1.1114 1.3361 1.3413 1.6011 1.6060 9.0914 9.0923 10.0634 10.0639 10.1855 10.1878 10.7159 10.7168 11.0993 11.1048 11.2992 11.3024 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 0.0148-0.0310 ( 6097 PWs) bands (ev): -17.8169 -17.8169 -16.8366 -16.8356 -16.5040 -16.5025 -16.0590 -16.0567 -15.8163 -15.8141 -15.7845 -15.7810 -15.6463 -15.6426 -15.4199 -15.4187 -6.8222 -6.8212 -6.2022 -6.2006 -5.5460 -5.5437 -4.0399 -4.0369 -3.5735 -3.5707 -3.3365 -3.3333 -3.2638 -3.2603 -3.0574 -3.0552 -2.0988 -2.0956 -1.6548 -1.6486 -1.1087 -1.1063 -1.0675 -1.0646 -0.7296 -0.7278 -0.4560 -0.4501 -0.2323 -0.2268 -0.0280 -0.0220 0.1238 0.1277 0.2327 0.2337 0.6443 0.6497 0.6935 0.7052 1.1572 1.1621 1.3423 1.3483 1.4662 1.4740 1.6487 1.6524 7.7649 7.7649 10.4049 10.4122 10.7016 10.7143 10.8879 10.8933 11.1846 11.1883 11.3449 11.3459 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 0.0148 0.1607 ( 6094 PWs) bands (ev): -17.7667 -17.7666 -16.9961 -16.9945 -16.3825 -16.3816 -16.1343 -16.1316 -15.8196 -15.8187 -15.7832 -15.7807 -15.5754 -15.5709 -15.4150 -15.4134 -6.8482 -6.8474 -6.4052 -6.4035 -5.2314 -5.2268 -4.1259 -4.1223 -3.6083 -3.6047 -3.5310 -3.5291 -3.1663 -3.1644 -2.9158 -2.9150 -2.0174 -2.0134 -1.6724 -1.6666 -1.1415 -1.1389 -1.0217 -1.0164 -0.7183 -0.7167 -0.4758 -0.4731 -0.2179 -0.2069 -0.0084 -0.0042 0.1267 0.1310 0.2058 0.2076 0.4943 0.5026 0.6749 0.6785 1.1732 1.1801 1.3472 1.3493 1.4357 1.4409 1.6825 1.6879 8.0155 8.0156 10.0482 10.0532 10.6167 10.6269 10.9263 10.9280 11.1702 11.1759 11.5398 11.5461 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 0.0148-0.4144 ( 6096 PWs) bands (ev): -17.6736 -17.6734 -17.1632 -17.1624 -16.4600 -16.4587 -15.9999 -15.9972 -15.8227 -15.8221 -15.7744 -15.7727 -15.5449 -15.5422 -15.4149 -15.4131 -7.1692 -7.1682 -6.2665 -6.2643 -4.6739 -4.6684 -4.3490 -4.3456 -3.9505 -3.9469 -3.4663 -3.4637 -3.1342 -3.1339 -2.7916 -2.7896 -1.9340 -1.9305 -1.6190 -1.6123 -1.1550 -1.1521 -0.9586 -0.9527 -0.7695 -0.7679 -0.5717 -0.5690 -0.2152 -0.2044 -0.0637 -0.0616 0.1120 0.1164 0.2217 0.2260 0.3796 0.3868 0.6104 0.6128 1.2000 1.2014 1.3439 1.3471 1.4759 1.4831 1.6783 1.6836 8.7984 8.7992 9.1449 9.1468 10.7824 10.7857 10.9370 10.9399 11.2634 11.2668 11.5723 11.5730 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 0.0148-0.2227 ( 6098 PWs) bands (ev): -17.7464 -17.7463 -17.0083 -17.0079 -16.5343 -16.5337 -15.9353 -15.9321 -15.8255 -15.8234 -15.7698 -15.7676 -15.6237 -15.6196 -15.4220 -15.4207 -7.1277 -7.1266 -6.1492 -6.1479 -5.0717 -5.0693 -4.0908 -4.0888 -3.9048 -3.8998 -3.3680 -3.3651 -3.2207 -3.2195 -2.8751 -2.8732 -2.0165 -2.0133 -1.6245 -1.6164 -1.1152 -1.1116 -0.9895 -0.9869 -0.7865 -0.7843 -0.5392 -0.5345 -0.2410 -0.2327 -0.0791 -0.0732 0.0862 0.0908 0.2578 0.2617 0.5136 0.5169 0.6610 0.6674 1.1693 1.1762 1.3437 1.3473 1.5241 1.5341 1.6304 1.6371 8.2038 8.2043 9.8555 9.8559 10.8429 10.8439 10.9454 10.9535 11.1189 11.1240 11.3233 11.3275 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 0.2153-0.0620 ( 6089 PWs) bands (ev): -17.7088 -17.7087 -16.8697 -16.8683 -16.6353 -16.6340 -16.0656 -16.0646 -15.8366 -15.8336 -15.7816 -15.7766 -15.5682 -15.5631 -15.4508 -15.4485 -6.8973 -6.8961 -5.9697 -5.9666 -5.5454 -5.5425 -4.0726 -4.0685 -3.5942 -3.5903 -3.4429 -3.4380 -3.1941 -3.1902 -2.9664 -2.9654 -2.0389 -2.0370 -1.5849 -1.5783 -1.3481 -1.3425 -1.0454 -1.0420 -0.7272 -0.7253 -0.4510 -0.4466 -0.3783 -0.3753 -0.0828 -0.0785 0.1224 0.1303 0.3030 0.3073 0.6588 0.6649 0.8784 0.8900 1.1323 1.1393 1.3511 1.3555 1.3729 1.3783 1.5216 1.5305 8.2376 8.2378 10.2045 10.2108 10.8032 10.8082 10.8611 10.8650 11.0754 11.0868 11.2716 11.2767 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 0.2153 0.1297 ( 6060 PWs) bands (ev): -17.6712 -17.6710 -16.9851 -16.9832 -16.5125 -16.5109 -16.2086 -16.2045 -15.7963 -15.7953 -15.7678 -15.7660 -15.5383 -15.5335 -15.4303 -15.4279 -6.7795 -6.7790 -6.2848 -6.2838 -5.3087 -5.3038 -4.1516 -4.1458 -3.6588 -3.6563 -3.4364 -3.4335 -3.2191 -3.2180 -2.8997 -2.8984 -1.9244 -1.9217 -1.6447 -1.6399 -1.3484 -1.3411 -1.0424 -1.0381 -0.7055 -0.7038 -0.5401 -0.5377 -0.2936 -0.2867 0.0786 0.0820 0.1075 0.1166 0.2587 0.2659 0.6236 0.6315 0.7855 0.7931 1.1876 1.1944 1.2356 1.2425 1.4188 1.4193 1.5388 1.5453 8.3457 8.3458 10.0024 10.0098 10.6805 10.6915 10.8357 10.8367 11.0109 11.0157 11.2924 11.2945 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 0.2153-0.4455 ( 6090 PWs) bands (ev): -17.5598 -17.5598 -17.1310 -17.1295 -16.6651 -16.6643 -16.0537 -16.0515 -15.7978 -15.7958 -15.7401 -15.7396 -15.5273 -15.5238 -15.4132 -15.4105 -7.2054 -7.2046 -5.9763 -5.9734 -4.8218 -4.8144 -4.3495 -4.3447 -4.0171 -4.0107 -3.3547 -3.3519 -3.2348 -3.2336 -2.7590 -2.7569 -1.8587 -1.8562 -1.6099 -1.6020 -1.2604 -1.2537 -1.0372 -1.0331 -0.7914 -0.7891 -0.5879 -0.5843 -0.2620 -0.2563 -0.0624 -0.0516 0.0580 0.0663 0.3620 0.3747 0.5265 0.5319 0.7229 0.7269 1.0997 1.1018 1.2563 1.2638 1.4201 1.4242 1.6297 1.6331 9.0326 9.0328 9.4585 9.4624 10.7423 10.7492 10.8399 10.8459 11.0094 11.0109 11.2004 11.2074 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 0.2153-0.2537 ( 6106 PWs) bands (ev): -17.6212 -17.6211 -16.9902 -16.9898 -16.7564 -16.7557 -15.9371 -15.9349 -15.8323 -15.8271 -15.7592 -15.7545 -15.5567 -15.5520 -15.4444 -15.4418 -7.2391 -7.2383 -5.8245 -5.8219 -5.0586 -5.0559 -4.1793 -4.1791 -3.9464 -3.9445 -3.4514 -3.4479 -3.1736 -3.1700 -2.7759 -2.7742 -1.9815 -1.9804 -1.5886 -1.5791 -1.1745 -1.1724 -1.0270 -1.0233 -0.8683 -0.8609 -0.5238 -0.5219 -0.3554 -0.3514 -0.1510 -0.1405 0.0324 0.0411 0.3850 0.3879 0.6446 0.6482 0.7470 0.7535 1.0864 1.0946 1.3042 1.3107 1.3945 1.3992 1.6250 1.6335 8.7132 8.7148 9.9376 9.9388 10.6928 10.7012 10.9738 10.9801 11.0764 11.0804 11.2435 11.2500 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 0.4159-0.0930 ( 6091 PWs) bands (ev): -17.5087 -17.5082 -17.0246 -17.0238 -16.6480 -16.6471 -16.1387 -16.1376 -15.8506 -15.8485 -15.7920 -15.7889 -15.5299 -15.5277 -15.4813 -15.4802 -6.8266 -6.8257 -5.8931 -5.8907 -5.3569 -5.3553 -4.0101 -4.0067 -3.9002 -3.8988 -3.4483 -3.4446 -3.2094 -3.2059 -2.8976 -2.8964 -2.0533 -2.0518 -1.4708 -1.4639 -1.3200 -1.3161 -1.0919 -1.0861 -0.7164 -0.7145 -0.6333 -0.6298 -0.2260 -0.2216 -0.1443 -0.1424 0.1402 0.1489 0.3348 0.3372 0.7014 0.7057 0.8892 0.8959 1.0890 1.0966 1.1195 1.1278 1.3032 1.3101 1.5199 1.5273 9.1520 9.1526 9.8843 9.8873 10.6051 10.6071 10.9043 10.9078 11.0207 11.0264 11.1781 11.1876 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 0.4159 0.0987 ( 6084 PWs) bands (ev): -17.4771 -17.4765 -17.0363 -17.0350 -16.6616 -16.6598 -16.2435 -16.2407 -15.8100 -15.8085 -15.7603 -15.7594 -15.5195 -15.5173 -15.4617 -15.4612 -6.7015 -6.7005 -6.0962 -6.0940 -5.2511 -5.2488 -4.2694 -4.2644 -3.7149 -3.7117 -3.4320 -3.4297 -3.2770 -3.2753 -2.9110 -2.9097 -1.8902 -1.8880 -1.5164 -1.5083 -1.4048 -1.3965 -1.0945 -1.0864 -0.7146 -0.7120 -0.5410 -0.5376 -0.2768 -0.2719 0.0553 0.0586 0.1464 0.1531 0.2965 0.3008 0.6300 0.6365 0.8718 0.8771 1.0452 1.0499 1.1145 1.1207 1.3797 1.3839 1.4684 1.4705 9.1390 9.1401 9.8885 9.8944 10.6021 10.6045 10.7644 10.7679 11.0118 11.0236 11.2035 11.2081 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 0.4159-0.4765 ( 6096 PWs) bands (ev): -17.3393 -17.3389 -17.0937 -17.0919 -16.8932 -16.8921 -16.1368 -16.1347 -15.8071 -15.8051 -15.7442 -15.7420 -15.5181 -15.5162 -15.4234 -15.4215 -7.0429 -7.0426 -5.6888 -5.6870 -5.0361 -5.0312 -4.5895 -4.5858 -3.8094 -3.8051 -3.4506 -3.4497 -3.2062 -3.2045 -2.8457 -2.8445 -1.8066 -1.8045 -1.4842 -1.4742 -1.3754 -1.3665 -1.0738 -1.0663 -0.7418 -0.7400 -0.5548 -0.5522 -0.3187 -0.3156 -0.0587 -0.0509 0.1875 0.1973 0.3963 0.4073 0.5889 0.5968 0.8068 0.8109 0.9273 0.9314 1.0638 1.0698 1.3592 1.3651 1.5970 1.6006 9.5880 9.5895 9.9842 9.9914 10.3551 10.3600 10.7380 10.7409 11.0151 11.0212 11.1640 11.1684 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 0.4159-0.2848 ( 6100 PWs) bands (ev): -17.4014 -17.4011 -17.0415 -17.0409 -16.8796 -16.8792 -16.0477 -16.0465 -15.8304 -15.8275 -15.7811 -15.7793 -15.5231 -15.5210 -15.4541 -15.4512 -7.0979 -7.0975 -5.5769 -5.5748 -5.1658 -5.1619 -4.3713 -4.3676 -3.8676 -3.8631 -3.5344 -3.5315 -3.1257 -3.1220 -2.8196 -2.8180 -1.9873 -1.9862 -1.4502 -1.4417 -1.2580 -1.2538 -0.9889 -0.9833 -0.8336 -0.8265 -0.6601 -0.6583 -0.3296 -0.3258 -0.1479 -0.1377 0.1477 0.1585 0.4541 0.4597 0.6456 0.6528 0.8136 0.8171 0.9496 0.9580 1.0707 1.0754 1.3446 1.3517 1.6127 1.6204 9.5293 9.5333 10.0973 10.0998 10.4102 10.4122 10.7564 10.7579 11.0352 11.0387 11.2754 11.2786 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 = 0.2000-0.3863 0.0310 ( 6072 PWs) bands (ev): -17.5720 -17.5719 -16.9160 -16.9150 -16.6183 -16.6161 -16.1977 -16.1946 -15.8537 -15.8519 -15.7953 -15.7934 -15.5512 -15.5493 -15.4774 -15.4753 -6.7375 -6.7358 -5.9171 -5.9146 -5.4264 -5.4232 -4.0583 -4.0549 -3.8480 -3.8461 -3.4089 -3.4079 -3.2839 -3.2795 -2.9557 -2.9535 -2.0759 -2.0729 -1.3859 -1.3795 -1.2094 -1.2049 -1.0449 -1.0385 -0.8215 -0.8174 -0.6422 -0.6364 -0.2444 -0.2418 -0.0125 -0.0025 0.2389 0.2462 0.3453 0.3485 0.5855 0.5920 0.8850 0.8909 0.8945 0.8966 1.0415 1.0468 1.3491 1.3537 1.6414 1.6442 8.8704 8.8711 10.2590 10.2625 10.5920 10.5989 10.9524 10.9556 11.0480 11.0569 11.2740 11.2793 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 = 0.2000-0.3863 0.2227 ( 6081 PWs) bands (ev): -17.5106 -17.5104 -17.0093 -17.0083 -16.6306 -16.6290 -16.2269 -16.2251 -15.8197 -15.8178 -15.7722 -15.7701 -15.5287 -15.5261 -15.4763 -15.4739 -6.7254 -6.7237 -6.0900 -6.0883 -5.1808 -5.1775 -4.2663 -4.2645 -3.7555 -3.7525 -3.4632 -3.4600 -3.2804 -3.2782 -2.9385 -2.9370 -1.9341 -1.9304 -1.4676 -1.4601 -1.2076 -1.2045 -1.0856 -1.0797 -0.7787 -0.7751 -0.5770 -0.5754 -0.2991 -0.2961 0.0995 0.1090 0.2063 0.2099 0.3382 0.3452 0.5603 0.5645 0.8203 0.8240 0.8743 0.8792 1.0189 1.0248 1.4668 1.4714 1.5645 1.5666 9.1249 9.1261 10.1651 10.1678 10.4168 10.4208 10.7586 10.7595 11.0989 11.1033 11.1711 11.1784 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 = 0.2000-0.3863-0.3524 ( 6085 PWs) bands (ev): -17.4099 -17.4094 -17.1200 -17.1195 -16.7017 -16.7011 -16.1959 -16.1945 -15.8176 -15.8152 -15.7642 -15.7606 -15.4992 -15.4977 -15.4552 -15.4528 -6.8641 -6.8631 -6.0006 -5.9997 -4.8968 -4.8948 -4.6338 -4.6310 -3.6838 -3.6823 -3.5155 -3.5142 -3.2244 -3.2235 -2.8986 -2.8979 -1.8401 -1.8368 -1.4672 -1.4597 -1.2064 -1.2001 -1.0950 -1.0882 -0.7823 -0.7783 -0.5299 -0.5264 -0.3413 -0.3360 0.0796 0.0834 0.2559 0.2613 0.3901 0.3986 0.4892 0.4943 0.7241 0.7282 0.8200 0.8225 0.9922 0.9985 1.4612 1.4682 1.6246 1.6300 9.6486 9.6509 9.7984 9.8016 10.3707 10.3738 10.8640 10.8661 11.1690 11.1724 11.2599 11.2636 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 = 0.2000-0.3863-0.1607 ( 6090 PWs) bands (ev): -17.5070 -17.5068 -16.9744 -16.9739 -16.7134 -16.7130 -16.1677 -16.1665 -15.8355 -15.8345 -15.7872 -15.7855 -15.5158 -15.5136 -15.4686 -15.4657 -6.8640 -6.8631 -5.8610 -5.8588 -5.2365 -5.2347 -4.3804 -4.3771 -3.6858 -3.6852 -3.5190 -3.5168 -3.1820 -3.1795 -2.9272 -2.9260 -1.9870 -1.9841 -1.3794 -1.3734 -1.2150 -1.2098 -1.0618 -1.0554 -0.8114 -0.8061 -0.6003 -0.5928 -0.2751 -0.2731 -0.0465 -0.0384 0.2820 0.2857 0.4222 0.4272 0.5410 0.5441 0.7086 0.7115 0.9238 0.9300 0.9553 0.9609 1.3983 1.4044 1.6718 1.6769 9.0884 9.0888 10.3140 10.3203 10.6318 10.6365 10.9431 10.9493 11.0745 11.0758 11.3046 11.3083 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 = 0.2000-0.1858-0.0000 ( 6079 PWs) bands (ev): -17.7588 -17.7588 -16.8082 -16.8071 -16.4963 -16.4962 -16.1811 -16.1777 -15.8467 -15.8444 -15.7870 -15.7849 -15.6077 -15.6054 -15.4379 -15.4377 -6.7251 -6.7235 -6.1097 -6.1096 -5.5660 -5.5632 -3.9334 -3.9312 -3.7888 -3.7882 -3.3511 -3.3506 -3.2988 -3.2941 -3.0587 -3.0556 -2.0800 -2.0754 -1.5562 -1.5493 -1.1885 -1.1848 -0.9272 -0.9266 -0.8028 -0.8005 -0.3603 -0.3601 -0.1441 -0.1413 -0.0164 -0.0143 0.0123 0.0217 0.2725 0.2772 0.5167 0.5207 0.7538 0.7580 1.1135 1.1198 1.1688 1.1698 1.3884 1.3887 1.7198 1.7202 8.0474 8.0475 10.6089 10.6110 10.6608 10.6640 11.1119 11.1120 11.1669 11.1679 11.2094 11.2116 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 = 0.2000-0.1858 0.1917 ( 6105 PWs) bands (ev): -17.6985 -17.6983 -16.9819 -16.9810 -16.4303 -16.4285 -16.1855 -16.1822 -15.8243 -15.8223 -15.7907 -15.7892 -15.5634 -15.5596 -15.4389 -15.4387 -6.8226 -6.8209 -6.2722 -6.2711 -5.1802 -5.1768 -4.1501 -4.1478 -3.7655 -3.7620 -3.4814 -3.4798 -3.1368 -3.1342 -3.0206 -3.0196 -1.9830 -1.9781 -1.5302 -1.5226 -1.2326 -1.2278 -0.9242 -0.9223 -0.7722 -0.7695 -0.4498 -0.4461 -0.2140 -0.2114 -0.0135 -0.0057 0.1020 0.1072 0.2800 0.2862 0.4783 0.4838 0.6863 0.6939 1.0348 1.0404 1.1508 1.1530 1.4899 1.4951 1.6918 1.6953 8.3685 8.3687 10.1685 10.1702 10.6461 10.6551 11.0151 11.0215 11.1555 11.1580 11.3386 11.3447 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 = 0.2000-0.1858-0.3834 ( 6108 PWs) bands (ev): -17.6133 -17.6129 -17.1454 -17.1450 -16.3955 -16.3938 -16.1880 -16.1851 -15.8072 -15.8047 -15.7974 -15.7932 -15.5159 -15.5130 -15.4400 -15.4398 -6.9189 -6.9175 -6.3478 -6.3476 -4.6979 -4.6960 -4.4971 -4.4931 -3.7856 -3.7825 -3.5503 -3.5499 -3.0617 -3.0605 -2.9626 -2.9616 -1.8916 -1.8871 -1.4599 -1.4523 -1.3054 -1.3015 -0.9159 -0.9158 -0.7604 -0.7576 -0.5108 -0.5082 -0.2913 -0.2885 0.0930 0.0930 0.1006 0.1008 0.2718 0.2834 0.5076 0.5084 0.5186 0.5251 1.0737 1.0744 1.0800 1.0827 1.5917 1.5945 1.6402 1.6406 9.1111 9.1115 9.2729 9.2735 10.6994 10.7000 11.1306 11.1345 11.2065 11.2120 11.2766 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 = 0.2000-0.1858-0.1917 ( 6105 PWs) bands (ev): -17.6985 -17.6983 -16.9819 -16.9810 -16.4303 -16.4285 -16.1855 -16.1823 -15.8243 -15.8223 -15.7907 -15.7892 -15.5634 -15.5596 -15.4389 -15.4387 -6.8226 -6.8209 -6.2722 -6.2711 -5.1802 -5.1768 -4.1501 -4.1478 -3.7655 -3.7620 -3.4814 -3.4798 -3.1368 -3.1342 -3.0206 -3.0196 -1.9830 -1.9781 -1.5302 -1.5226 -1.2326 -1.2278 -0.9242 -0.9223 -0.7722 -0.7695 -0.4498 -0.4461 -0.2140 -0.2114 -0.0135 -0.0057 0.1020 0.1072 0.2800 0.2862 0.4783 0.4838 0.6863 0.6939 1.0348 1.0404 1.1508 1.1530 1.4899 1.4951 1.6918 1.6953 8.3685 8.3687 10.1685 10.1702 10.6461 10.6551 11.0151 11.0215 11.1555 11.1580 11.3386 11.3447 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 0.0295-0.0620 ( 6093 PWs) bands (ev): -17.6163 -17.6162 -16.9892 -16.9886 -16.6066 -16.6054 -16.1103 -16.1092 -15.8290 -15.8283 -15.7866 -15.7856 -15.5399 -15.5374 -15.4523 -15.4505 -6.8380 -6.8373 -6.0737 -6.0721 -5.4113 -5.4092 -4.0306 -4.0277 -3.7402 -3.7393 -3.3574 -3.3539 -3.2823 -3.2795 -2.9152 -2.9143 -2.1030 -2.1017 -1.4379 -1.4312 -1.2598 -1.2558 -1.0567 -1.0533 -0.8087 -0.8050 -0.5659 -0.5632 -0.3118 -0.3089 0.0040 0.0094 0.1569 0.1643 0.3755 0.3769 0.7020 0.7037 0.8239 0.8275 1.0319 1.0392 1.1344 1.1365 1.3671 1.3758 1.5344 1.5384 8.7257 8.7260 9.9875 9.9901 10.4984 10.5003 10.8957 10.8979 10.9813 10.9874 11.2518 11.2535 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 0.0295 0.1297 ( 6094 PWs) bands (ev): -17.5638 -17.5636 -17.0217 -17.0206 -16.7057 -16.7048 -16.0870 -16.0847 -15.8279 -15.8267 -15.7655 -15.7650 -15.5097 -15.5068 -15.4406 -15.4387 -6.9476 -6.9473 -6.0092 -6.0074 -5.2823 -5.2809 -4.2448 -4.2405 -3.6228 -3.6215 -3.5059 -3.5030 -3.2134 -3.2115 -2.8676 -2.8665 -1.9980 -1.9962 -1.4656 -1.4597 -1.2948 -1.2908 -1.0678 -1.0642 -0.7498 -0.7480 -0.5587 -0.5565 -0.2878 -0.2836 0.0545 0.0622 0.1788 0.1861 0.3476 0.3522 0.6193 0.6285 0.7970 0.7992 0.9522 0.9559 1.1625 1.1649 1.2782 1.2857 1.6302 1.6348 8.8588 8.8596 10.0400 10.0443 10.5216 10.5264 10.8141 10.8155 11.0906 11.0976 11.2821 11.2839 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 0.0295-0.4455 ( 6100 PWs) bands (ev): -17.4511 -17.4507 -17.1329 -17.1318 -16.8129 -16.8121 -16.0189 -16.0181 -15.8285 -15.8280 -15.7408 -15.7397 -15.5021 -15.4997 -15.4201 -15.4180 -7.1526 -7.1521 -5.8709 -5.8692 -4.9778 -4.9753 -4.4813 -4.4791 -3.7374 -3.7352 -3.4619 -3.4607 -3.2480 -3.2472 -2.7903 -2.7892 -1.8696 -1.8676 -1.4777 -1.4713 -1.3164 -1.3103 -1.0782 -1.0746 -0.7697 -0.7693 -0.5489 -0.5461 -0.2534 -0.2496 0.0319 0.0322 0.2316 0.2330 0.3399 0.3483 0.4685 0.4768 0.8140 0.8161 0.9135 0.9159 1.1407 1.1438 1.2821 1.2875 1.6695 1.6715 9.4137 9.4151 9.7556 9.7605 10.2804 10.2855 10.7622 10.7639 11.1928 11.1984 11.3639 11.3658 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 0.0295-0.2537 ( 6092 PWs) bands (ev): -17.5374 -17.5373 -17.0444 -17.0439 -16.7608 -16.7603 -16.0142 -16.0119 -15.8343 -15.8319 -15.7565 -15.7547 -15.5282 -15.5257 -15.4426 -15.4400 -7.0767 -7.0760 -5.9034 -5.9023 -5.1815 -5.1791 -4.1805 -4.1780 -3.8220 -3.8183 -3.4674 -3.4635 -3.2208 -3.2177 -2.8250 -2.8233 -1.9974 -1.9961 -1.4379 -1.4298 -1.2877 -1.2830 -1.0386 -1.0354 -0.8135 -0.8101 -0.5805 -0.5784 -0.3196 -0.3170 0.0094 0.0127 0.2134 0.2195 0.3815 0.3864 0.5280 0.5310 0.8460 0.8507 1.0111 1.0153 1.1056 1.1114 1.3361 1.3413 1.6011 1.6060 9.0914 9.0923 10.0634 10.0639 10.1855 10.1878 10.7160 10.7168 11.0993 11.1048 11.2992 11.3025 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 0.2301-0.0930 ( 6091 PWs) bands (ev): -17.5087 -17.5082 -17.0246 -17.0238 -16.6480 -16.6471 -16.1387 -16.1376 -15.8506 -15.8485 -15.7920 -15.7889 -15.5299 -15.5277 -15.4813 -15.4802 -6.8266 -6.8257 -5.8931 -5.8907 -5.3569 -5.3553 -4.0101 -4.0067 -3.9002 -3.8988 -3.4483 -3.4446 -3.2094 -3.2059 -2.8976 -2.8964 -2.0533 -2.0518 -1.4708 -1.4639 -1.3200 -1.3161 -1.0919 -1.0861 -0.7164 -0.7145 -0.6333 -0.6298 -0.2260 -0.2216 -0.1443 -0.1424 0.1402 0.1489 0.3348 0.3372 0.7014 0.7057 0.8892 0.8959 1.0890 1.0966 1.1195 1.1278 1.3032 1.3101 1.5199 1.5273 9.1520 9.1526 9.8843 9.8873 10.6051 10.6071 10.9043 10.9078 11.0207 11.0264 11.1781 11.1876 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 0.2301 0.0987 ( 6084 PWs) bands (ev): -17.4771 -17.4765 -17.0363 -17.0350 -16.6616 -16.6598 -16.2435 -16.2407 -15.8100 -15.8085 -15.7603 -15.7594 -15.5195 -15.5173 -15.4617 -15.4612 -6.7015 -6.7005 -6.0962 -6.0940 -5.2511 -5.2488 -4.2694 -4.2644 -3.7149 -3.7117 -3.4320 -3.4297 -3.2770 -3.2753 -2.9110 -2.9097 -1.8902 -1.8880 -1.5164 -1.5083 -1.4048 -1.3965 -1.0945 -1.0865 -0.7146 -0.7120 -0.5410 -0.5376 -0.2768 -0.2719 0.0553 0.0586 0.1464 0.1531 0.2965 0.3008 0.6300 0.6365 0.8718 0.8771 1.0452 1.0499 1.1145 1.1207 1.3797 1.3839 1.4684 1.4705 9.1390 9.1401 9.8885 9.8945 10.6021 10.6045 10.7644 10.7679 11.0118 11.0236 11.2035 11.2081 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 0.2301-0.4765 ( 6096 PWs) bands (ev): -17.3393 -17.3389 -17.0937 -17.0919 -16.8932 -16.8920 -16.1368 -16.1347 -15.8071 -15.8051 -15.7442 -15.7420 -15.5181 -15.5162 -15.4234 -15.4215 -7.0429 -7.0426 -5.6888 -5.6870 -5.0361 -5.0312 -4.5896 -4.5858 -3.8094 -3.8051 -3.4506 -3.4497 -3.2062 -3.2045 -2.8457 -2.8445 -1.8066 -1.8045 -1.4842 -1.4742 -1.3754 -1.3665 -1.0738 -1.0663 -0.7418 -0.7400 -0.5548 -0.5522 -0.3187 -0.3156 -0.0587 -0.0509 0.1875 0.1973 0.3964 0.4073 0.5889 0.5968 0.8068 0.8109 0.9273 0.9313 1.0638 1.0698 1.3592 1.3651 1.5970 1.6006 9.5880 9.5895 9.9842 9.9914 10.3551 10.3600 10.7380 10.7409 11.0151 11.0212 11.1640 11.1684 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 0.2301-0.2848 ( 6100 PWs) bands (ev): -17.4014 -17.4011 -17.0415 -17.0409 -16.8796 -16.8791 -16.0477 -16.0465 -15.8304 -15.8275 -15.7811 -15.7793 -15.5231 -15.5210 -15.4541 -15.4512 -7.0979 -7.0975 -5.5769 -5.5748 -5.1658 -5.1619 -4.3713 -4.3676 -3.8676 -3.8631 -3.5344 -3.5315 -3.1257 -3.1220 -2.8196 -2.8180 -1.9873 -1.9862 -1.4502 -1.4417 -1.2580 -1.2538 -0.9889 -0.9833 -0.8336 -0.8265 -0.6601 -0.6583 -0.3296 -0.3258 -0.1479 -0.1377 0.1477 0.1586 0.4541 0.4597 0.6457 0.6528 0.8136 0.8171 0.9496 0.9580 1.0707 1.0754 1.3446 1.3517 1.6127 1.6204 9.5293 9.5333 10.0973 10.0998 10.4102 10.4122 10.7564 10.7579 11.0352 11.0387 11.2755 11.2786 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 0.4306-0.1241 ( 6083 PWs) bands (ev): -17.3347 -17.3336 -17.0314 -17.0302 -16.7212 -16.7203 -16.2088 -16.2076 -15.8707 -15.8698 -15.8072 -15.8056 -15.5441 -15.5407 -15.5316 -15.5265 -6.7184 -6.7179 -5.6593 -5.6568 -5.1675 -5.1661 -4.3762 -4.3741 -3.8980 -3.8958 -3.4688 -3.4667 -3.2097 -3.2082 -2.9359 -2.9347 -2.0515 -2.0509 -1.4528 -1.4480 -1.2122 -1.2105 -1.1213 -1.1185 -0.7316 -0.7283 -0.6245 -0.6199 -0.4124 -0.4090 -0.0114 -0.0072 0.1646 0.1767 0.2819 0.2869 0.6953 0.7008 0.8119 0.8187 0.9494 0.9566 1.0818 1.0829 1.3553 1.3585 1.5841 1.5872 9.8749 9.8798 9.9499 9.9532 10.5461 10.5475 10.7661 10.7663 11.2404 11.2436 11.3438 11.3551 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 0.4306 0.0677 ( 6068 PWs) bands (ev): -17.3174 -17.3162 -17.0385 -17.0373 -16.6030 -16.6006 -16.4520 -16.4500 -15.8244 -15.8223 -15.7688 -15.7674 -15.5390 -15.5381 -15.5038 -15.5029 -6.3204 -6.3193 -6.1673 -6.1647 -5.1021 -5.1007 -4.5241 -4.5196 -3.7431 -3.7399 -3.4688 -3.4659 -3.2678 -3.2670 -2.9674 -2.9657 -1.8777 -1.8768 -1.4543 -1.4478 -1.3899 -1.3835 -1.0652 -1.0573 -0.7752 -0.7729 -0.5134 -0.5092 -0.3251 -0.3237 0.0723 0.0758 0.1406 0.1471 0.2636 0.2686 0.6135 0.6194 0.7881 0.7911 0.9603 0.9662 1.1229 1.1242 1.3918 1.3981 1.5100 1.5174 9.7388 9.7408 9.9976 10.0029 10.5472 10.5515 10.7535 10.7540 11.1399 11.1454 11.1887 11.1956 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 0.4306-0.5075 ( 6082 PWs) bands (ev): -17.1708 -17.1698 -17.0595 -17.0588 -16.8826 -16.8807 -16.3581 -16.3558 -15.8186 -15.8165 -15.7527 -15.7500 -15.5405 -15.5393 -15.4550 -15.4538 -6.6516 -6.6515 -5.6969 -5.6965 -5.0808 -5.0772 -4.7792 -4.7753 -3.7577 -3.7537 -3.5048 -3.5028 -3.1932 -3.1915 -2.9379 -2.9362 -1.7870 -1.7859 -1.4156 -1.4135 -1.3882 -1.3812 -1.0370 -1.0266 -0.7303 -0.7300 -0.5352 -0.5327 -0.4429 -0.4428 0.0272 0.0341 0.1701 0.1804 0.4325 0.4443 0.5506 0.5546 0.6560 0.6611 0.9005 0.9064 1.0876 1.0922 1.4454 1.4530 1.5324 1.5390 9.9550 9.9587 10.3694 10.3726 10.5014 10.5059 10.5963 10.5984 11.0915 11.1005 11.2218 11.2229 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 0.4306-0.3158 ( 6095 PWs) bands (ev): -17.2091 -17.2086 -17.0161 -17.0148 -16.9413 -16.9411 -16.2180 -16.2157 -15.8254 -15.8248 -15.7970 -15.7934 -15.5406 -15.5398 -15.4909 -15.4878 -6.8479 -6.8474 -5.3230 -5.3186 -5.1679 -5.1628 -4.7440 -4.7396 -3.8114 -3.8073 -3.5399 -3.5376 -3.1503 -3.1475 -2.8985 -2.8971 -1.9683 -1.9674 -1.4182 -1.4099 -1.2422 -1.2420 -1.0008 -0.9929 -0.7595 -0.7531 -0.6412 -0.6391 -0.5106 -0.5082 -0.0105 -0.0014 0.1134 0.1280 0.4833 0.4906 0.6309 0.6387 0.7244 0.7340 0.8312 0.8377 1.0480 1.0510 1.4297 1.4380 1.5920 1.6001 10.0214 10.0263 10.3423 10.3485 10.5235 10.5276 10.8145 10.8175 11.0171 11.0273 11.3361 11.3381 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 = 0.4000-0.3715 0.0000 ( 6084 PWs) bands (ev): -17.4153 -17.4152 -16.8153 -16.8143 -16.8101 -16.8100 -16.2456 -16.2437 -15.8738 -15.8729 -15.8090 -15.8083 -15.5528 -15.5517 -15.5271 -15.5270 -6.6723 -6.6711 -5.5460 -5.5440 -5.3690 -5.3689 -4.3667 -4.3663 -3.8574 -3.8562 -3.4442 -3.4439 -3.2580 -3.2552 -2.9737 -2.9721 -2.0641 -2.0624 -1.3594 -1.3589 -1.1759 -1.1696 -0.9860 -0.9849 -0.9374 -0.9332 -0.6248 -0.6244 -0.4012 -0.3990 0.0477 0.0535 0.2208 0.2222 0.3610 0.3672 0.5632 0.5665 0.7847 0.7898 0.9036 0.9061 1.0365 1.0419 1.3460 1.3471 1.6644 1.6651 9.4507 9.4514 10.3634 10.3698 10.6558 10.6588 10.9969 10.9991 11.0240 11.0242 11.3602 11.3607 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 = 0.4000-0.3715 0.1917 ( 6068 PWs) bands (ev): -17.3557 -17.3554 -16.9626 -16.9617 -16.6885 -16.6872 -16.3775 -16.3757 -15.8336 -15.8326 -15.7845 -15.7823 -15.5296 -15.5281 -15.5150 -15.5122 -6.5664 -6.5650 -5.8338 -5.8312 -5.1491 -5.1459 -4.5694 -4.5671 -3.7343 -3.7328 -3.5039 -3.5015 -3.2228 -3.2212 -2.9828 -2.9820 -1.9399 -1.9380 -1.3587 -1.3550 -1.2871 -1.2822 -0.9934 -0.9901 -0.8346 -0.8314 -0.5931 -0.5885 -0.3950 -0.3925 0.0753 0.0835 0.1937 0.1983 0.3641 0.3719 0.5861 0.5892 0.7166 0.7220 0.8131 0.8164 1.0452 1.0514 1.4237 1.4285 1.6223 1.6269 9.6275 9.6290 10.3352 10.3434 10.6855 10.6871 10.8155 10.8160 11.0199 11.0238 11.3565 11.3590 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 = 0.4000-0.3715-0.3834 ( 6084 PWs) bands (ev): -17.2509 -17.2503 -17.0942 -17.0940 -16.5642 -16.5626 -16.5437 -16.5430 -15.8266 -15.8258 -15.7591 -15.7572 -15.5289 -15.5287 -15.4723 -15.4708 -6.3379 -6.3363 -6.1612 -6.1612 -4.9013 -4.8982 -4.8214 -4.8205 -3.6975 -3.6967 -3.5273 -3.5271 -3.2016 -3.2005 -2.9787 -2.9785 -1.8129 -1.8114 -1.3952 -1.3906 -1.3307 -1.3302 -0.8896 -0.8849 -0.8799 -0.8757 -0.5143 -0.5124 -0.4590 -0.4589 0.1501 0.1509 0.2504 0.2541 0.3499 0.3515 0.5365 0.5417 0.5429 0.5440 0.8566 0.8572 1.0537 1.0593 1.5206 1.5223 1.5431 1.5440 10.0456 10.0468 10.0946 10.0970 10.5708 10.5716 10.7478 10.7549 11.1269 11.1284 11.1922 11.1963 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 = 0.4000-0.3715-0.1917 ( 6068 PWs) bands (ev): -17.3557 -17.3554 -16.9626 -16.9617 -16.6885 -16.6872 -16.3775 -16.3757 -15.8336 -15.8327 -15.7845 -15.7823 -15.5296 -15.5281 -15.5150 -15.5122 -6.5664 -6.5650 -5.8338 -5.8312 -5.1491 -5.1459 -4.5694 -4.5671 -3.7343 -3.7328 -3.5039 -3.5015 -3.2228 -3.2212 -2.9828 -2.9820 -1.9399 -1.9380 -1.3587 -1.3550 -1.2871 -1.2822 -0.9934 -0.9901 -0.8346 -0.8314 -0.5931 -0.5885 -0.3950 -0.3925 0.0753 0.0835 0.1937 0.1983 0.3641 0.3719 0.5861 0.5892 0.7166 0.7220 0.8131 0.8164 1.0452 1.0514 1.4237 1.4285 1.6223 1.6269 9.6275 9.6290 10.3352 10.3434 10.6855 10.6871 10.8155 10.8160 11.0199 11.0238 11.3565 11.3590 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 = 0.4000-0.1710-0.0310 ( 6072 PWs) bands (ev): -17.5720 -17.5719 -16.9160 -16.9150 -16.6183 -16.6161 -16.1977 -16.1946 -15.8537 -15.8519 -15.7953 -15.7935 -15.5512 -15.5493 -15.4774 -15.4753 -6.7375 -6.7358 -5.9171 -5.9146 -5.4264 -5.4232 -4.0583 -4.0549 -3.8480 -3.8461 -3.4089 -3.4079 -3.2839 -3.2795 -2.9557 -2.9535 -2.0759 -2.0729 -1.3859 -1.3795 -1.2094 -1.2049 -1.0449 -1.0385 -0.8215 -0.8174 -0.6422 -0.6364 -0.2444 -0.2418 -0.0125 -0.0025 0.2389 0.2462 0.3453 0.3485 0.5855 0.5920 0.8850 0.8909 0.8945 0.8965 1.0415 1.0468 1.3491 1.3537 1.6414 1.6442 8.8704 8.8711 10.2590 10.2626 10.5920 10.5989 10.9524 10.9556 11.0480 11.0569 11.2740 11.2793 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 = 0.4000-0.1710 0.1607 ( 6090 PWs) bands (ev): -17.5070 -17.5068 -16.9744 -16.9739 -16.7134 -16.7130 -16.1677 -16.1665 -15.8355 -15.8345 -15.7872 -15.7855 -15.5158 -15.5135 -15.4686 -15.4658 -6.8640 -6.8631 -5.8610 -5.8588 -5.2365 -5.2347 -4.3804 -4.3771 -3.6858 -3.6852 -3.5190 -3.5168 -3.1820 -3.1795 -2.9272 -2.9260 -1.9870 -1.9841 -1.3794 -1.3734 -1.2150 -1.2098 -1.0618 -1.0554 -0.8114 -0.8061 -0.6003 -0.5928 -0.2751 -0.2731 -0.0465 -0.0384 0.2820 0.2857 0.4222 0.4272 0.5410 0.5441 0.7086 0.7115 0.9238 0.9300 0.9553 0.9609 1.3983 1.4044 1.6718 1.6769 9.0884 9.0888 10.3140 10.3203 10.6318 10.6365 10.9431 10.9493 11.0745 11.0758 11.3046 11.3083 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 = 0.4000-0.1710-0.4144 ( 6085 PWs) bands (ev): -17.4099 -17.4094 -17.1200 -17.1195 -16.7017 -16.7011 -16.1959 -16.1945 -15.8176 -15.8152 -15.7642 -15.7607 -15.4992 -15.4977 -15.4552 -15.4528 -6.8641 -6.8631 -6.0006 -5.9997 -4.8968 -4.8948 -4.6339 -4.6310 -3.6838 -3.6823 -3.5154 -3.5142 -3.2244 -3.2235 -2.8986 -2.8979 -1.8401 -1.8368 -1.4672 -1.4597 -1.2064 -1.2001 -1.0950 -1.0882 -0.7823 -0.7783 -0.5299 -0.5264 -0.3413 -0.3360 0.0796 0.0834 0.2559 0.2613 0.3901 0.3986 0.4892 0.4943 0.7241 0.7282 0.8200 0.8225 0.9922 0.9985 1.4612 1.4682 1.6245 1.6300 9.6486 9.6509 9.7984 9.8016 10.3707 10.3738 10.8640 10.8661 11.1690 11.1724 11.2599 11.2636 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 = 0.4000-0.1710-0.2227 ( 6081 PWs) bands (ev): -17.5106 -17.5104 -17.0093 -17.0083 -16.6306 -16.6290 -16.2269 -16.2251 -15.8197 -15.8178 -15.7722 -15.7701 -15.5286 -15.5261 -15.4763 -15.4740 -6.7254 -6.7237 -6.0900 -6.0883 -5.1808 -5.1775 -4.2663 -4.2645 -3.7555 -3.7525 -3.4632 -3.4600 -3.2804 -3.2782 -2.9385 -2.9370 -1.9341 -1.9304 -1.4676 -1.4601 -1.2076 -1.2045 -1.0856 -1.0797 -0.7787 -0.7751 -0.5770 -0.5754 -0.2991 -0.2961 0.0995 0.1090 0.2063 0.2099 0.3382 0.3452 0.5603 0.5645 0.8203 0.8240 0.8743 0.8792 1.0189 1.0248 1.4668 1.4714 1.5645 1.5666 9.1249 9.1261 10.1651 10.1678 10.4168 10.4208 10.7586 10.7595 11.0989 11.1033 11.1711 11.1784 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 4.2688 ev ! total energy = -306.17453532 Ry Harris-Foulkes estimate = -306.17453533 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.59995003 Ry hartree contribution = 133.94886575 Ry xc contribution = -86.06345421 Ry ewald contribution = -151.45999683 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 29 iterations Writing output data file SiO2.save init_run : 11.52s CPU 6.07s WALL ( 1 calls) electrons : 839.92s CPU 450.70s WALL ( 1 calls) Called by init_run: wfcinit : 10.23s CPU 5.31s WALL ( 1 calls) potinit : 0.32s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 714.72s CPU 384.30s WALL ( 29 calls) sum_band : 115.79s CPU 60.93s WALL ( 29 calls) v_of_rho : 0.42s CPU 0.22s WALL ( 30 calls) v_h : 0.03s CPU 0.02s WALL ( 30 calls) v_xc : 0.39s CPU 0.21s WALL ( 30 calls) newd : 8.56s CPU 5.00s WALL ( 30 calls) mix_rho : 0.38s CPU 0.20s WALL ( 29 calls) Called by c_bands: init_us_2 : 2.81s CPU 1.44s WALL ( 3009 calls) cegterg : 687.02s CPU 370.21s WALL ( 1479 calls) Called by sum_band: sum_band:bec : 26.07s CPU 13.25s WALL ( 1479 calls) addusdens : 2.94s CPU 2.00s WALL ( 29 calls) Called by *egterg: h_psi : 425.47s CPU 227.08s WALL ( 5439 calls) s_psi : 45.02s CPU 23.27s WALL ( 5439 calls) g_psi : 0.68s CPU 0.42s WALL ( 3909 calls) cdiaghg : 141.71s CPU 79.56s WALL ( 5388 calls) cegterg:over : 31.87s CPU 16.87s WALL ( 3909 calls) cegterg:upda : 20.86s CPU 11.00s WALL ( 3909 calls) cegterg:last : 7.69s CPU 4.59s WALL ( 1553 calls) cdiaghg:chol : 8.08s CPU 4.59s WALL ( 5388 calls) cdiaghg:inve : 4.92s CPU 2.82s WALL ( 5388 calls) cdiaghg:para : 8.70s CPU 5.25s WALL ( 10776 calls) Called by h_psi: h_psi:vloc : 330.62s CPU 177.85s WALL ( 5439 calls) h_psi:vnl : 93.30s CPU 48.46s WALL ( 5439 calls) add_vuspsi : 54.08s CPU 27.80s WALL ( 5439 calls) General routines calbec : 54.04s CPU 28.17s WALL ( 6918 calls) fft : 0.84s CPU 0.47s WALL ( 914 calls) ffts : 0.15s CPU 0.08s WALL ( 236 calls) fftw : 364.20s CPU 196.00s WALL ( 1455380 calls) interpolate : 0.36s CPU 0.20s WALL ( 236 calls) Parallel routines fft_scatter : 180.81s CPU 96.54s WALL ( 1456530 calls) PWSCF : 14m17.11s CPU 7m47.28s WALL This run was terminated on: 4:32:36 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=