Program PWSCF v.5.4.0 starts on 24Mar2017 at 10:11:32 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 48 13 2227 1665 248 Max 59 49 14 2234 1691 252 Sum 4237 3501 993 160657 120787 18019 bravais-lattice index = 14 lattice parameter (alat) = 14.9412 a.u. unit-cell volume = 1630.8868 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 67.0000 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)= 14.941192 celldm(2)= 1.000000 celldm(3)= 0.688063 celldm(4)= 0.245046 celldm(5)= 0.245046 celldm(6)= 0.675291 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.675291 0.737551 0.000000 ) a(3) = ( 0.168607 0.074230 0.662942 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.915585 -0.151814 ) b(2) = ( 0.000000 1.355838 -0.151814 ) b(3) = ( 0.000000 0.000000 1.508427 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 PseudoPot. # 2 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 4 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) H 1.00 1.00790 H( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3771066), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.7542133), wk = 0.0156250 k( 4) = ( 0.0000000 0.3389595 -0.0379534), wk = 0.0312500 k( 5) = ( 0.0000000 0.3389595 0.3391533), wk = 0.0312500 k( 6) = ( 0.0000000 0.3389595 -0.7921666), wk = 0.0312500 k( 7) = ( 0.0000000 0.3389595 -0.4150600), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6779190 0.0759068), wk = 0.0156250 k( 9) = ( 0.0000000 -0.6779190 0.4530134), wk = 0.0312500 k( 10) = ( 0.0000000 -0.6779190 -0.6783065), wk = 0.0156250 k( 11) = ( 0.2500000 -0.2288963 -0.0379534), wk = 0.0312500 k( 12) = ( 0.2500000 -0.2288963 0.3391533), wk = 0.0312500 k( 13) = ( 0.2500000 -0.2288963 -0.7921666), wk = 0.0312500 k( 14) = ( 0.2500000 -0.2288963 -0.4150600), wk = 0.0312500 k( 15) = ( 0.2500000 0.1100632 -0.0759068), wk = 0.0312500 k( 16) = ( 0.2500000 0.1100632 0.3011999), wk = 0.0312500 k( 17) = ( 0.2500000 0.1100632 -0.8301200), wk = 0.0312500 k( 18) = ( 0.2500000 0.1100632 -0.4530134), wk = 0.0312500 k( 19) = ( 0.2500000 -0.9068153 0.0379534), wk = 0.0312500 k( 20) = ( 0.2500000 -0.9068153 0.4150600), wk = 0.0312500 k( 21) = ( 0.2500000 -0.9068153 -0.7162599), wk = 0.0312500 k( 22) = ( 0.2500000 -0.9068153 -0.3391533), wk = 0.0312500 k( 23) = ( 0.2500000 -0.5678558 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.5678558 0.3771066), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5678558 -0.7542133), wk = 0.0312500 k( 26) = ( 0.2500000 -0.5678558 -0.3771066), wk = 0.0312500 k( 27) = ( -0.5000000 0.4577926 0.0759068), wk = 0.0156250 k( 28) = ( -0.5000000 0.4577926 0.4530134), wk = 0.0312500 k( 29) = ( -0.5000000 0.4577926 -0.6783065), wk = 0.0156250 k( 30) = ( -0.5000000 0.7967521 0.0379534), wk = 0.0312500 k( 31) = ( -0.5000000 0.7967521 0.4150600), wk = 0.0312500 k( 32) = ( -0.5000000 0.7967521 -0.7162599), wk = 0.0312500 k( 33) = ( -0.5000000 0.7967521 -0.3391533), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2201263 0.1518135), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2201263 0.5289201), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2201263 -0.6023998), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 160657 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 120787 G-vectors FFT dimensions: ( 80, 80, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 440, 112) NL pseudopotentials 0.95 Mb ( 220, 284) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2231) G-vector shells 0.02 Mb ( 2204) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.01 Mb ( 440, 448) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.97 Mb ( 284, 2, 112) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 93.98724, renormalised to 94.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 48.4 secs total energy = -539.77890046 Ry Harris-Foulkes estimate = -542.84596161 Ry estimated scf accuracy < 4.18496714 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 4.4 total cpu time spent up to now is 83.4 secs total energy = -540.30147651 Ry Harris-Foulkes estimate = -542.79139239 Ry estimated scf accuracy < 5.15035761 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 3.4 total cpu time spent up to now is 106.1 secs total energy = -541.18107782 Ry Harris-Foulkes estimate = -541.30991147 Ry estimated scf accuracy < 0.28128033 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 5.7 total cpu time spent up to now is 150.7 secs total energy = -541.54127398 Ry Harris-Foulkes estimate = -541.59880142 Ry estimated scf accuracy < 0.15793140 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 170.9 secs total energy = -541.53777933 Ry Harris-Foulkes estimate = -541.55365241 Ry estimated scf accuracy < 0.03799178 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-05, avg # of iterations = 5.3 total cpu time spent up to now is 204.4 secs total energy = -541.55462992 Ry Harris-Foulkes estimate = -541.55534350 Ry estimated scf accuracy < 0.00240624 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.56E-06, avg # of iterations = 5.4 total cpu time spent up to now is 234.1 secs total energy = -541.55443617 Ry Harris-Foulkes estimate = -541.55479861 Ry estimated scf accuracy < 0.00105564 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 3.5 total cpu time spent up to now is 261.1 secs total energy = -541.55464216 Ry Harris-Foulkes estimate = -541.55467653 Ry estimated scf accuracy < 0.00008734 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-08, avg # of iterations = 3.6 total cpu time spent up to now is 285.4 secs total energy = -541.55465656 Ry Harris-Foulkes estimate = -541.55466117 Ry estimated scf accuracy < 0.00000926 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-09, avg # of iterations = 4.0 total cpu time spent up to now is 319.4 secs total energy = -541.55466240 Ry Harris-Foulkes estimate = -541.55466385 Ry estimated scf accuracy < 0.00000401 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 1.0 total cpu time spent up to now is 341.5 secs total energy = -541.55466223 Ry Harris-Foulkes estimate = -541.55466269 Ry estimated scf accuracy < 0.00000110 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.4 total cpu time spent up to now is 370.1 secs total energy = -541.55466279 Ry Harris-Foulkes estimate = -541.55466294 Ry estimated scf accuracy < 0.00000048 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-10, avg # of iterations = 1.7 total cpu time spent up to now is 390.1 secs total energy = -541.55466274 Ry Harris-Foulkes estimate = -541.55466282 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 4.2 total cpu time spent up to now is 428.9 secs total energy = -541.55466282 Ry Harris-Foulkes estimate = -541.55466285 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-11, avg # of iterations = 1.0 total cpu time spent up to now is 448.0 secs total energy = -541.55466282 Ry Harris-Foulkes estimate = -541.55466282 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 4.0 total cpu time spent up to now is 478.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15113 PWs) bands (ev): -47.5232 -47.5232 -47.5185 -47.5185 -21.6796 -21.6796 -21.6698 -21.6698 -21.1890 -21.1890 -21.1735 -21.1735 -19.5859 -19.5859 -19.5744 -19.5744 -19.4202 -19.4202 -19.4069 -19.4069 -19.3975 -19.3975 -19.3625 -19.3625 -17.6435 -17.6435 -17.6159 -17.6159 -17.4194 -17.4194 -17.3778 -17.3778 -12.9208 -12.9208 -10.1393 -10.1393 -10.1318 -10.1318 -9.8061 -9.8061 -7.4839 -7.4839 -6.3548 -6.3548 -5.1681 -5.1681 -4.3483 -4.3483 -4.2008 -4.2008 -4.0882 -4.0882 -4.0458 -4.0458 -3.9528 -3.9528 -2.6312 -2.6312 -2.4116 -2.4116 -2.1930 -2.1930 -1.5728 -1.5728 -1.3423 -1.3423 -1.1957 -1.1957 -1.1871 -1.1871 -1.1518 -1.1518 -1.0376 -1.0376 -0.7020 -0.7020 -0.6379 -0.6379 -0.2538 -0.2538 -0.1431 -0.1431 0.0115 0.0115 0.0610 0.0610 1.0813 1.0813 1.1132 1.1132 1.2845 1.2845 1.7268 1.7268 6.1642 6.1642 6.1912 6.1912 6.4391 6.4391 7.5559 7.5559 8.8284 8.8284 8.9349 8.9349 9.3660 9.3660 9.7105 9.7105 9.9946 9.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3771 ( 15129 PWs) bands (ev): -47.5232 -47.5232 -47.5185 -47.5185 -21.6782 -21.6782 -21.6631 -21.6631 -21.1965 -21.1964 -21.1615 -21.1615 -19.5968 -19.5940 -19.5661 -19.5655 -19.4328 -19.4306 -19.4050 -19.3991 -19.3984 -19.3957 -19.3633 -19.3621 -17.6639 -17.6615 -17.6343 -17.6339 -17.4070 -17.4049 -17.3820 -17.3818 -12.8975 -12.8975 -10.1403 -10.1403 -10.1348 -10.1348 -9.8437 -9.8434 -7.3721 -7.3715 -6.3246 -6.3243 -5.0903 -5.0873 -4.4094 -4.4041 -4.3296 -4.3270 -4.2094 -4.1972 -3.9804 -3.9730 -3.8777 -3.8741 -2.5291 -2.5283 -2.4410 -2.4401 -1.9825 -1.9805 -1.6008 -1.5955 -1.4860 -1.4836 -1.2545 -1.2486 -1.2148 -1.2128 -1.0561 -1.0490 -0.9990 -0.9931 -0.8080 -0.8025 -0.6963 -0.6896 -0.3308 -0.3263 -0.1743 -0.1668 -0.0184 -0.0126 0.0720 0.0759 0.9892 0.9902 1.0163 1.0166 1.4703 1.4760 1.7103 1.7120 5.8021 5.8103 6.2754 6.2930 6.3823 6.4038 7.8473 7.8491 8.9937 8.9957 9.1040 9.1054 9.3065 9.3100 9.7634 9.7669 10.0786 10.0834 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7542 ( 15080 PWs) bands (ev): -47.5232 -47.5232 -47.5185 -47.5185 -21.6768 -21.6768 -21.6563 -21.6563 -21.2041 -21.2041 -21.1490 -21.1490 -19.6081 -19.6081 -19.5578 -19.5578 -19.4431 -19.4431 -19.3995 -19.3995 -19.3906 -19.3906 -19.3622 -19.3622 -17.7056 -17.7056 -17.6249 -17.6249 -17.3968 -17.3968 -17.3861 -17.3861 -12.8735 -12.8735 -10.1466 -10.1466 -10.1328 -10.1328 -9.8821 -9.8821 -7.2560 -7.2560 -6.2873 -6.2873 -4.9678 -4.9678 -4.5507 -4.5507 -4.3948 -4.3948 -4.2811 -4.2811 -3.9123 -3.9123 -3.8168 -3.8168 -2.4761 -2.4761 -2.4390 -2.4390 -1.8182 -1.8182 -1.6579 -1.6579 -1.5495 -1.5495 -1.3210 -1.3210 -1.2017 -1.2017 -1.1305 -1.1305 -0.9437 -0.9437 -0.8535 -0.8535 -0.7190 -0.7190 -0.3240 -0.3240 -0.2395 -0.2395 -0.0312 -0.0312 0.0809 0.0809 0.9121 0.9121 0.9307 0.9307 1.6891 1.6891 1.7266 1.7266 5.3794 5.3794 6.2658 6.2658 6.3193 6.3193 8.4229 8.4229 9.0476 9.0476 9.0697 9.0697 9.3556 9.3556 9.4540 9.4540 10.1940 10.1940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3390-0.0380 ( 15115 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6805 -21.6804 -21.6687 -21.6685 -21.1898 -21.1896 -21.1724 -21.1723 -19.5831 -19.5828 -19.5748 -19.5744 -19.4174 -19.4169 -19.4049 -19.4037 -19.3997 -19.3991 -19.3705 -19.3702 -17.6394 -17.6393 -17.6199 -17.6198 -17.4168 -17.4167 -17.3803 -17.3802 -12.9237 -12.9237 -10.1389 -10.1389 -10.1336 -10.1336 -9.8185 -9.8185 -7.4402 -7.4401 -6.3634 -6.3633 -5.1848 -5.1842 -4.3457 -4.3422 -4.1742 -4.1713 -4.0861 -4.0826 -4.0412 -4.0388 -3.9424 -3.9406 -2.5868 -2.5863 -2.4379 -2.4372 -2.2325 -2.2312 -1.5758 -1.5748 -1.3427 -1.3393 -1.2424 -1.2383 -1.2014 -1.1989 -1.0848 -1.0794 -0.9924 -0.9900 -0.8096 -0.8050 -0.6687 -0.6666 -0.2360 -0.2351 -0.1525 -0.1504 0.0029 0.0092 0.0533 0.0583 1.0763 1.0773 1.1196 1.1205 1.3092 1.3099 1.6279 1.6285 6.1547 6.1576 6.3478 6.3693 6.4361 6.4585 7.7396 7.7420 8.7710 8.7768 9.1683 9.1742 9.4093 9.4106 9.4511 9.4532 10.2428 10.2479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3390 0.3392 ( 15117 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6766 -21.6765 -21.6649 -21.6648 -21.1926 -21.1925 -21.1646 -21.1646 -19.5916 -19.5894 -19.5686 -19.5681 -19.4271 -19.4254 -19.4041 -19.4002 -19.3976 -19.3959 -19.3721 -19.3715 -17.6585 -17.6566 -17.6381 -17.6379 -17.4092 -17.4077 -17.3808 -17.3804 -12.9014 -12.9013 -10.1446 -10.1445 -10.1333 -10.1333 -9.8478 -9.8475 -7.3405 -7.3398 -6.3161 -6.3158 -5.1146 -5.1118 -4.4217 -4.4171 -4.3011 -4.2978 -4.2113 -4.1997 -3.9586 -3.9518 -3.8719 -3.8683 -2.5199 -2.5193 -2.4480 -2.4478 -2.0098 -2.0076 -1.5985 -1.5926 -1.4835 -1.4797 -1.2562 -1.2498 -1.2032 -1.2008 -1.0413 -1.0359 -0.9973 -0.9949 -0.8262 -0.8230 -0.7706 -0.7630 -0.3058 -0.3024 -0.1622 -0.1543 -0.0645 -0.0580 0.0892 0.0941 0.9885 0.9902 1.0275 1.0292 1.4965 1.5024 1.6195 1.6214 5.7964 5.8047 6.2866 6.2946 6.4261 6.4400 8.0223 8.0239 8.9789 8.9841 9.1618 9.1665 9.3901 9.3943 9.7629 9.7677 10.0830 10.0894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3390-0.7922 ( 15096 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6746 -21.6745 -21.6587 -21.6586 -21.1970 -21.1970 -21.1558 -21.1558 -19.5992 -19.5985 -19.5637 -19.5631 -19.4348 -19.4343 -19.4005 -19.4002 -19.3914 -19.3910 -19.3739 -19.3738 -17.6935 -17.6934 -17.6365 -17.6363 -17.4033 -17.4032 -17.3803 -17.3802 -12.8784 -12.8784 -10.1465 -10.1464 -10.1367 -10.1367 -9.8802 -9.8802 -7.2346 -7.2345 -6.2658 -6.2658 -5.0011 -5.0006 -4.5269 -4.5262 -4.4179 -4.4160 -4.2785 -4.2769 -3.8897 -3.8885 -3.8004 -3.8000 -2.4937 -2.4925 -2.4507 -2.4494 -1.8089 -1.8082 -1.6350 -1.6334 -1.5521 -1.5513 -1.3002 -1.2976 -1.1941 -1.1914 -1.1311 -1.1292 -1.0138 -1.0103 -0.9057 -0.9034 -0.7495 -0.7475 -0.2965 -0.2955 -0.2239 -0.2228 -0.0541 -0.0499 0.0901 0.0933 0.9084 0.9095 0.9469 0.9482 1.6037 1.6044 1.7501 1.7505 5.3742 5.3746 6.2672 6.2713 6.3442 6.3486 8.5940 8.5953 9.0538 9.0579 9.1511 9.1549 9.5031 9.5087 9.5917 9.5942 10.0488 10.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3390-0.4151 ( 15114 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6780 -21.6779 -21.6630 -21.6629 -21.1932 -21.1931 -21.1647 -21.1646 -19.5915 -19.5893 -19.5685 -19.5681 -19.4271 -19.4253 -19.4041 -19.4001 -19.3975 -19.3959 -19.3722 -19.3715 -17.6596 -17.6575 -17.6377 -17.6376 -17.4085 -17.4071 -17.3808 -17.3803 -12.9014 -12.9014 -10.1439 -10.1438 -10.1333 -10.1332 -9.8502 -9.8499 -7.3378 -7.3372 -6.3236 -6.3234 -5.1056 -5.1029 -4.3818 -4.3757 -4.3482 -4.3436 -4.2136 -4.2014 -3.9522 -3.9447 -3.8600 -3.8561 -2.5218 -2.5211 -2.4562 -2.4553 -2.0029 -2.0008 -1.5912 -1.5858 -1.4722 -1.4678 -1.2556 -1.2499 -1.2037 -1.2000 -1.0849 -1.0809 -0.9942 -0.9911 -0.8693 -0.8679 -0.7366 -0.7305 -0.3007 -0.2948 -0.1709 -0.1636 -0.0082 -0.0070 0.0562 0.0574 0.9829 0.9841 1.0283 1.0288 1.4909 1.4971 1.6157 1.6184 5.8314 5.8381 6.3307 6.3344 6.4316 6.4382 8.1621 8.1637 8.9448 8.9496 9.2914 9.2952 9.3450 9.3487 9.5687 9.5732 10.0750 10.0810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6779 0.0759 ( 15094 PWs) bands (ev): -47.5208 -47.5208 -47.5208 -47.5208 -21.6810 -21.6810 -21.6678 -21.6678 -21.1903 -21.1903 -21.1712 -21.1712 -19.5777 -19.5777 -19.5771 -19.5771 -19.4108 -19.4108 -19.4097 -19.4097 -19.3877 -19.3877 -19.3871 -19.3871 -17.6300 -17.6300 -17.6290 -17.6290 -17.4136 -17.4136 -17.3830 -17.3830 -12.9265 -12.9265 -10.1383 -10.1383 -10.1357 -10.1357 -9.8308 -9.8308 -7.3949 -7.3949 -6.3733 -6.3733 -5.2014 -5.2014 -4.3349 -4.3349 -4.1539 -4.1539 -4.0710 -4.0710 -4.0313 -4.0313 -3.9357 -3.9357 -2.5192 -2.5192 -2.4753 -2.4753 -2.2727 -2.2727 -1.5155 -1.5155 -1.3945 -1.3945 -1.2684 -1.2684 -1.2282 -1.2282 -1.1193 -1.1193 -0.9817 -0.9817 -0.8099 -0.8099 -0.6849 -0.6849 -0.2330 -0.2330 -0.1493 -0.1493 0.0355 0.0355 0.0526 0.0526 1.0742 1.0742 1.1260 1.1260 1.3210 1.3210 1.5247 1.5247 6.1486 6.1486 6.3795 6.3795 6.5515 6.5515 8.3120 8.3120 8.4902 8.4902 9.1538 9.1538 9.4377 9.4377 9.6375 9.6375 10.0647 10.0647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6779 0.4530 ( 15082 PWs) bands (ev): -47.5208 -47.5208 -47.5208 -47.5208 -21.6762 -21.6761 -21.6649 -21.6649 -21.1881 -21.1881 -21.1689 -21.1689 -19.5833 -19.5832 -19.5732 -19.5729 -19.4189 -19.4188 -19.4023 -19.4021 -19.3928 -19.3926 -19.3865 -19.3863 -17.6488 -17.6482 -17.6466 -17.6462 -17.4106 -17.4097 -17.3799 -17.3790 -12.9052 -12.9052 -10.1484 -10.1482 -10.1318 -10.1318 -9.8540 -9.8537 -7.3054 -7.3049 -6.3157 -6.3154 -5.1303 -5.1278 -4.4000 -4.3946 -4.3149 -4.3087 -4.2119 -4.1999 -3.9280 -3.9211 -3.8577 -3.8539 -2.5110 -2.5105 -2.4645 -2.4641 -2.0246 -2.0220 -1.5646 -1.5575 -1.4697 -1.4628 -1.2909 -1.2859 -1.2278 -1.2204 -1.1121 -1.1098 -1.0095 -1.0049 -0.8232 -0.8211 -0.7858 -0.7808 -0.2883 -0.2833 -0.1560 -0.1487 -0.0371 -0.0352 0.0837 0.0867 0.9842 0.9854 1.0369 1.0377 1.4991 1.5086 1.5278 1.5341 5.8206 5.8274 6.3064 6.3117 6.4842 6.4909 8.5472 8.5492 8.8444 8.8481 9.2903 9.2962 9.4597 9.4644 9.6513 9.6549 10.0360 10.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6779-0.6783 ( 15102 PWs) bands (ev): -47.5208 -47.5208 -47.5208 -47.5208 -21.6712 -21.6712 -21.6621 -21.6621 -21.1859 -21.1859 -21.1665 -21.1665 -19.5798 -19.5798 -19.5788 -19.5788 -19.4131 -19.4131 -19.4122 -19.4122 -19.3897 -19.3897 -19.3895 -19.3895 -17.6648 -17.6648 -17.6644 -17.6644 -17.4074 -17.4074 -17.3767 -17.3767 -12.8833 -12.8833 -10.1546 -10.1546 -10.1323 -10.1323 -9.8784 -9.8784 -7.2130 -7.2130 -6.2437 -6.2437 -5.0330 -5.0330 -4.4773 -4.4773 -4.4641 -4.4641 -4.2727 -4.2727 -3.8626 -3.8626 -3.7888 -3.7888 -2.5093 -2.5093 -2.4623 -2.4623 -1.7909 -1.7909 -1.5957 -1.5957 -1.5560 -1.5560 -1.2890 -1.2890 -1.2576 -1.2576 -1.1342 -1.1342 -1.0530 -1.0530 -0.9330 -0.9330 -0.7445 -0.7445 -0.2714 -0.2714 -0.2249 -0.2249 -0.0576 -0.0576 0.1050 0.1050 0.9097 0.9097 0.9587 0.9587 1.5135 1.5135 1.7716 1.7716 5.3710 5.3710 6.2748 6.2748 6.3646 6.3646 8.6863 8.6863 9.1074 9.1074 9.5299 9.5299 9.6368 9.6368 9.6870 9.6870 10.0710 10.0710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289-0.0380 ( 15115 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6805 -21.6804 -21.6687 -21.6685 -21.1898 -21.1896 -21.1724 -21.1723 -19.5831 -19.5828 -19.5748 -19.5744 -19.4174 -19.4169 -19.4049 -19.4037 -19.3997 -19.3991 -19.3705 -19.3702 -17.6394 -17.6393 -17.6199 -17.6198 -17.4168 -17.4167 -17.3803 -17.3802 -12.9237 -12.9237 -10.1389 -10.1389 -10.1336 -10.1336 -9.8185 -9.8185 -7.4402 -7.4401 -6.3634 -6.3633 -5.1848 -5.1842 -4.3457 -4.3422 -4.1742 -4.1713 -4.0861 -4.0826 -4.0412 -4.0388 -3.9424 -3.9406 -2.5868 -2.5863 -2.4379 -2.4372 -2.2325 -2.2312 -1.5758 -1.5748 -1.3427 -1.3393 -1.2424 -1.2383 -1.2014 -1.1989 -1.0848 -1.0794 -0.9924 -0.9900 -0.8096 -0.8050 -0.6687 -0.6666 -0.2360 -0.2351 -0.1525 -0.1504 0.0029 0.0092 0.0533 0.0583 1.0763 1.0773 1.1196 1.1205 1.3092 1.3099 1.6279 1.6285 6.1547 6.1576 6.3478 6.3693 6.4361 6.4585 7.7396 7.7420 8.7710 8.7768 9.1683 9.1742 9.4093 9.4106 9.4511 9.4532 10.2427 10.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289 0.3392 ( 15117 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6766 -21.6765 -21.6649 -21.6648 -21.1926 -21.1925 -21.1646 -21.1646 -19.5916 -19.5894 -19.5686 -19.5681 -19.4271 -19.4254 -19.4041 -19.4002 -19.3976 -19.3959 -19.3721 -19.3715 -17.6585 -17.6566 -17.6381 -17.6379 -17.4092 -17.4077 -17.3808 -17.3804 -12.9014 -12.9013 -10.1446 -10.1445 -10.1333 -10.1333 -9.8478 -9.8475 -7.3405 -7.3398 -6.3161 -6.3158 -5.1146 -5.1118 -4.4217 -4.4171 -4.3011 -4.2978 -4.2113 -4.1997 -3.9586 -3.9518 -3.8719 -3.8683 -2.5199 -2.5193 -2.4480 -2.4478 -2.0098 -2.0076 -1.5985 -1.5926 -1.4835 -1.4797 -1.2562 -1.2498 -1.2032 -1.2008 -1.0413 -1.0359 -0.9973 -0.9949 -0.8262 -0.8230 -0.7706 -0.7630 -0.3058 -0.3024 -0.1622 -0.1543 -0.0645 -0.0580 0.0892 0.0941 0.9885 0.9902 1.0275 1.0292 1.4965 1.5024 1.6195 1.6214 5.7964 5.8047 6.2866 6.2946 6.4261 6.4400 8.0223 8.0239 8.9789 8.9841 9.1618 9.1665 9.3901 9.3943 9.7629 9.7677 10.0830 10.0894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289-0.7922 ( 15096 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6746 -21.6745 -21.6587 -21.6586 -21.1970 -21.1970 -21.1558 -21.1558 -19.5992 -19.5985 -19.5637 -19.5631 -19.4348 -19.4343 -19.4005 -19.4002 -19.3914 -19.3910 -19.3739 -19.3738 -17.6935 -17.6934 -17.6365 -17.6363 -17.4033 -17.4032 -17.3803 -17.3802 -12.8784 -12.8784 -10.1465 -10.1464 -10.1367 -10.1367 -9.8802 -9.8802 -7.2346 -7.2345 -6.2658 -6.2658 -5.0011 -5.0006 -4.5269 -4.5262 -4.4179 -4.4160 -4.2785 -4.2769 -3.8897 -3.8885 -3.8004 -3.8000 -2.4937 -2.4925 -2.4507 -2.4494 -1.8089 -1.8082 -1.6350 -1.6334 -1.5521 -1.5513 -1.3002 -1.2976 -1.1941 -1.1914 -1.1311 -1.1292 -1.0138 -1.0103 -0.9057 -0.9034 -0.7495 -0.7475 -0.2965 -0.2955 -0.2239 -0.2228 -0.0541 -0.0499 0.0901 0.0933 0.9084 0.9095 0.9469 0.9482 1.6037 1.6044 1.7501 1.7505 5.3742 5.3746 6.2672 6.2713 6.3442 6.3486 8.5940 8.5953 9.0538 9.0579 9.1511 9.1549 9.5031 9.5087 9.5917 9.5942 10.0488 10.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2289-0.4151 ( 15114 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6780 -21.6779 -21.6630 -21.6629 -21.1932 -21.1931 -21.1647 -21.1646 -19.5915 -19.5893 -19.5685 -19.5681 -19.4271 -19.4253 -19.4041 -19.4001 -19.3975 -19.3959 -19.3722 -19.3715 -17.6596 -17.6575 -17.6377 -17.6376 -17.4085 -17.4071 -17.3808 -17.3803 -12.9014 -12.9014 -10.1439 -10.1438 -10.1333 -10.1332 -9.8502 -9.8499 -7.3378 -7.3372 -6.3236 -6.3234 -5.1056 -5.1029 -4.3818 -4.3757 -4.3482 -4.3436 -4.2136 -4.2014 -3.9522 -3.9447 -3.8600 -3.8562 -2.5218 -2.5211 -2.4562 -2.4553 -2.0029 -2.0008 -1.5912 -1.5858 -1.4722 -1.4678 -1.2556 -1.2499 -1.2037 -1.2000 -1.0849 -1.0809 -0.9942 -0.9911 -0.8693 -0.8679 -0.7366 -0.7305 -0.3007 -0.2948 -0.1709 -0.1636 -0.0082 -0.0070 0.0562 0.0574 0.9829 0.9841 1.0283 1.0288 1.4909 1.4971 1.6157 1.6184 5.8314 5.8381 6.3307 6.3344 6.4316 6.4382 8.1621 8.1637 8.9448 8.9496 9.2914 9.2952 9.3450 9.3487 9.5687 9.5732 10.0750 10.0810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1101-0.0759 ( 15105 PWs) bands (ev): -47.5232 -47.5232 -47.5185 -47.5185 -21.6879 -21.6878 -21.6607 -21.6606 -21.1913 -21.1911 -21.1724 -21.1722 -19.5860 -19.5859 -19.5744 -19.5744 -19.4204 -19.4203 -19.4068 -19.4068 -19.3975 -19.3974 -19.3626 -19.3625 -17.6431 -17.6430 -17.6165 -17.6163 -17.4148 -17.4146 -17.3821 -17.3819 -12.9202 -12.9202 -10.1385 -10.1385 -10.1330 -10.1329 -9.8157 -9.8157 -7.4300 -7.4298 -6.4113 -6.4110 -5.1803 -5.1792 -4.3648 -4.3583 -4.1773 -4.1732 -4.0936 -4.0885 -4.0530 -4.0504 -3.9230 -3.9202 -2.6004 -2.6000 -2.4502 -2.4489 -2.1854 -2.1846 -1.5863 -1.5857 -1.2995 -1.2980 -1.2365 -1.2351 -1.1842 -1.1833 -1.1280 -1.1252 -1.0159 -1.0148 -0.7840 -0.7669 -0.7205 -0.7083 -0.2118 -0.2097 -0.1219 -0.1176 0.0006 0.0082 0.0852 0.0899 1.0717 1.0728 1.1247 1.1261 1.2804 1.2811 1.7127 1.7134 6.1716 6.1786 6.2660 6.2841 6.4618 6.4839 7.7458 7.7487 8.8070 8.8116 8.8927 8.8936 9.3179 9.3266 9.5536 9.5547 10.0079 10.0119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1101 0.3012 ( 15127 PWs) bands (ev): -47.5232 -47.5232 -47.5185 -47.5185 -21.6843 -21.6842 -21.6571 -21.6570 -21.1910 -21.1909 -21.1669 -21.1668 -19.5969 -19.5941 -19.5661 -19.5655 -19.4330 -19.4307 -19.4050 -19.3991 -19.3984 -19.3958 -19.3633 -19.3621 -17.6630 -17.6609 -17.6342 -17.6341 -17.4106 -17.4098 -17.3788 -17.3777 -12.8972 -12.8971 -10.1412 -10.1412 -10.1384 -10.1384 -9.8410 -9.8407 -7.3413 -7.3407 -6.3526 -6.3521 -5.1156 -5.1129 -4.4513 -4.4464 -4.2875 -4.2816 -4.1809 -4.1705 -3.9842 -3.9776 -3.8830 -3.8791 -2.5265 -2.5263 -2.4403 -2.4393 -1.9929 -1.9906 -1.5875 -1.5820 -1.4970 -1.4949 -1.2488 -1.2425 -1.2179 -1.2131 -1.0486 -1.0474 -0.9627 -0.9575 -0.8480 -0.8374 -0.7755 -0.7657 -0.2936 -0.2905 -0.1444 -0.1396 -0.0492 -0.0443 0.1221 0.1264 0.9800 0.9823 1.0376 1.0399 1.4825 1.4882 1.7014 1.7028 5.7762 5.7859 6.2043 6.2179 6.4268 6.4464 7.9499 7.9530 8.8835 8.8892 9.0174 9.0207 9.3012 9.3064 9.8545 9.8606 10.1050 10.1109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1101-0.8301 ( 15089 PWs) bands (ev): -47.5232 -47.5232 -47.5185 -47.5185 -21.6821 -21.6820 -21.6511 -21.6511 -21.1968 -21.1968 -21.1564 -21.1563 -19.6081 -19.6081 -19.5578 -19.5577 -19.4431 -19.4431 -19.3995 -19.3995 -19.3905 -19.3905 -19.3623 -19.3622 -17.7055 -17.7054 -17.6252 -17.6250 -17.4099 -17.4097 -17.3733 -17.3731 -12.8735 -12.8735 -10.1520 -10.1519 -10.1351 -10.1351 -9.8724 -9.8724 -7.2447 -7.2446 -6.2944 -6.2943 -5.0057 -5.0049 -4.5558 -4.5548 -4.3916 -4.3889 -4.2468 -4.2442 -3.9144 -3.9117 -3.8201 -3.8192 -2.5146 -2.5134 -2.4165 -2.4151 -1.7869 -1.7859 -1.6472 -1.6462 -1.5729 -1.5719 -1.3186 -1.3121 -1.2145 -1.2096 -1.1326 -1.1305 -0.9472 -0.9424 -0.8623 -0.8593 -0.8066 -0.8030 -0.2811 -0.2797 -0.2238 -0.2223 -0.0459 -0.0403 0.1293 0.1336 0.8953 0.8967 0.9600 0.9617 1.6777 1.6796 1.7384 1.7395 5.3812 5.3819 6.2271 6.2362 6.3240 6.3336 8.5051 8.5078 8.8747 8.8758 9.0012 9.0069 9.3402 9.3457 9.8076 9.8101 9.8813 9.8832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1101-0.4530 ( 15113 PWs) bands (ev): -47.5232 -47.5232 -47.5185 -47.5185 -21.6855 -21.6854 -21.6550 -21.6549 -21.1924 -21.1923 -21.1668 -21.1667 -19.5967 -19.5939 -19.5659 -19.5655 -19.4328 -19.4304 -19.4050 -19.3990 -19.3984 -19.3957 -19.3633 -19.3621 -17.6648 -17.6623 -17.6341 -17.6335 -17.4092 -17.4086 -17.3786 -17.3775 -12.8972 -12.8972 -10.1446 -10.1445 -10.1336 -10.1336 -9.8460 -9.8456 -7.3355 -7.3351 -6.3670 -6.3669 -5.0976 -5.0950 -4.4056 -4.3999 -4.3382 -4.3322 -4.1857 -4.1736 -3.9835 -3.9763 -3.8575 -3.8533 -2.5211 -2.5207 -2.4718 -2.4704 -1.9630 -1.9611 -1.6101 -1.6048 -1.4625 -1.4600 -1.2736 -1.2697 -1.1829 -1.1789 -1.0721 -1.0662 -1.0138 -1.0114 -0.8644 -0.8601 -0.7489 -0.7434 -0.2852 -0.2793 -0.1616 -0.1560 0.0059 0.0118 0.0813 0.0863 0.9705 0.9717 1.0359 1.0368 1.4680 1.4738 1.6938 1.6962 5.8599 5.8659 6.3460 6.3477 6.4108 6.4170 8.1237 8.1252 8.9648 8.9666 9.0204 9.0233 9.2996 9.3010 9.4675 9.4696 10.0530 10.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9068 0.0380 ( 15126 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6881 -21.6880 -21.6602 -21.6602 -21.1918 -21.1917 -21.1713 -21.1711 -19.5832 -19.5829 -19.5749 -19.5744 -19.4176 -19.4171 -19.4049 -19.4037 -19.3997 -19.3991 -19.3705 -19.3703 -17.6388 -17.6387 -17.6206 -17.6204 -17.4112 -17.4111 -17.3853 -17.3852 -12.9230 -12.9230 -10.1377 -10.1376 -10.1352 -10.1352 -9.8281 -9.8281 -7.3834 -7.3833 -6.4223 -6.4221 -5.1974 -5.1968 -4.3500 -4.3470 -4.1592 -4.1564 -4.0834 -4.0796 -4.0465 -4.0445 -3.9140 -3.9127 -2.5438 -2.5433 -2.4840 -2.4831 -2.2213 -2.2204 -1.5444 -1.5430 -1.3263 -1.3218 -1.2716 -1.2698 -1.2325 -1.2312 -1.0924 -1.0887 -1.0419 -1.0395 -0.7973 -0.7931 -0.7249 -0.7216 -0.2201 -0.2192 -0.1309 -0.1285 0.0395 0.0435 0.0816 0.0841 1.0701 1.0709 1.1299 1.1307 1.2975 1.2983 1.6076 1.6081 6.1499 6.1610 6.3792 6.3940 6.5134 6.5238 8.1429 8.1453 8.6954 8.6997 8.9847 8.9879 9.2154 9.2217 9.4925 9.4943 10.1156 10.1177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9068 0.4151 ( 15093 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6841 -21.6840 -21.6569 -21.6568 -21.1855 -21.1854 -21.1723 -21.1722 -19.5916 -19.5894 -19.5686 -19.5680 -19.4271 -19.4255 -19.4041 -19.4002 -19.3975 -19.3958 -19.3721 -19.3715 -17.6586 -17.6568 -17.6379 -17.6377 -17.4119 -17.4115 -17.3780 -17.3766 -12.9010 -12.9010 -10.1485 -10.1485 -10.1332 -10.1332 -9.8475 -9.8472 -7.3057 -7.3052 -6.3524 -6.3520 -5.1309 -5.1287 -4.4330 -4.4285 -4.2950 -4.2879 -4.1808 -4.1695 -3.9603 -3.9546 -3.8674 -3.8634 -2.5193 -2.5189 -2.4596 -2.4585 -1.9987 -1.9959 -1.5633 -1.5573 -1.4975 -1.4943 -1.2898 -1.2850 -1.1998 -1.1950 -1.0852 -1.0808 -1.0084 -1.0006 -0.8364 -0.8342 -0.7874 -0.7806 -0.2927 -0.2889 -0.1465 -0.1414 -0.0277 -0.0268 0.1203 0.1226 0.9787 0.9804 1.0442 1.0459 1.4961 1.5026 1.6000 1.6025 5.8083 5.8168 6.2873 6.2941 6.4488 6.4608 8.2454 8.2472 8.8836 8.8870 9.1365 9.1392 9.3986 9.4037 9.6166 9.6216 10.0686 10.0749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9068-0.7163 ( 15084 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6807 -21.6806 -21.6526 -21.6526 -21.1853 -21.1853 -21.1675 -21.1675 -19.5992 -19.5986 -19.5638 -19.5629 -19.4348 -19.4343 -19.4004 -19.4003 -19.3915 -19.3907 -19.3738 -19.3738 -17.6932 -17.6931 -17.6367 -17.6366 -17.4128 -17.4127 -17.3709 -17.3708 -12.8784 -12.8784 -10.1565 -10.1564 -10.1342 -10.1341 -9.8708 -9.8708 -7.2233 -7.2232 -6.2724 -6.2723 -5.0369 -5.0364 -4.5343 -4.5336 -4.4099 -4.4086 -4.2419 -4.2406 -3.8894 -3.8881 -3.8079 -3.8074 -2.5281 -2.5273 -2.4321 -2.4314 -1.7635 -1.7626 -1.6191 -1.6180 -1.5725 -1.5715 -1.3127 -1.3053 -1.2697 -1.2607 -1.1251 -1.1231 -0.9989 -0.9970 -0.9203 -0.9173 -0.7682 -0.7662 -0.2579 -0.2571 -0.2450 -0.2444 -0.0356 -0.0335 0.1399 0.1420 0.9003 0.9010 0.9689 0.9697 1.5861 1.5868 1.7603 1.7607 5.3771 5.3783 6.2538 6.2574 6.3379 6.3415 8.6153 8.6174 8.9645 8.9667 9.1339 9.1401 9.3143 9.3192 9.9312 9.9357 10.1033 10.1103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9068-0.3392 ( 15101 PWs) bands (ev): -47.5225 -47.5225 -47.5192 -47.5192 -21.6847 -21.6846 -21.6559 -21.6559 -21.1864 -21.1863 -21.1720 -21.1719 -19.5916 -19.5893 -19.5685 -19.5680 -19.4271 -19.4254 -19.4040 -19.4001 -19.3975 -19.3958 -19.3721 -19.3714 -17.6597 -17.6577 -17.6375 -17.6373 -17.4112 -17.4109 -17.3779 -17.3764 -12.9011 -12.9010 -10.1485 -10.1484 -10.1326 -10.1325 -9.8499 -9.8496 -7.3028 -7.3024 -6.3597 -6.3596 -5.1229 -5.1206 -4.4108 -4.4052 -4.3163 -4.3093 -4.1908 -4.1789 -3.9536 -3.9471 -3.8545 -3.8503 -2.5090 -2.5085 -2.4804 -2.4800 -1.9898 -1.9873 -1.5614 -1.5558 -1.4812 -1.4769 -1.2928 -1.2890 -1.1935 -1.1894 -1.1181 -1.1139 -1.0236 -1.0165 -0.8630 -0.8615 -0.7660 -0.7601 -0.2859 -0.2806 -0.1502 -0.1443 0.0112 0.0139 0.0930 0.0942 0.9746 0.9756 1.0437 1.0439 1.4893 1.4959 1.5981 1.6011 5.8427 5.8502 6.3208 6.3261 6.4621 6.4680 8.5813 8.5841 8.7980 8.8006 9.0127 9.0162 9.3516 9.3594 9.4898 9.4960 10.0653 10.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5679-0.0000 ( 15114 PWs) bands (ev): -47.5208 -47.5208 -47.5208 -47.5208 -21.6810 -21.6810 -21.6678 -21.6678 -21.1903 -21.1903 -21.1712 -21.1712 -19.5778 -19.5776 -19.5773 -19.5770 -19.4109 -19.4107 -19.4099 -19.4096 -19.3878 -19.3875 -19.3874 -19.3871 -17.6300 -17.6300 -17.6291 -17.6290 -17.4137 -17.4136 -17.3831 -17.3830 -12.9265 -12.9265 -10.1380 -10.1380 -10.1360 -10.1360 -9.8308 -9.8308 -7.3951 -7.3951 -6.3729 -6.3728 -5.2022 -5.2019 -4.3346 -4.3342 -4.1540 -4.1539 -4.0704 -4.0702 -4.0318 -4.0318 -3.9363 -3.9359 -2.5185 -2.5183 -2.4758 -2.4756 -2.2741 -2.2737 -1.5063 -1.5063 -1.4066 -1.4056 -1.2652 -1.2638 -1.2295 -1.2289 -1.1184 -1.1183 -0.9815 -0.9801 -0.8098 -0.8093 -0.6879 -0.6872 -0.2289 -0.2289 -0.1546 -0.1538 0.0421 0.0421 0.0463 0.0467 1.0754 1.0755 1.1256 1.1257 1.3207 1.3208 1.5250 1.5250 6.1372 6.1443 6.3915 6.3994 6.5423 6.5434 8.2213 8.2245 8.6636 8.6680 9.0674 9.0676 9.4819 9.4842 9.6220 9.6239 9.9117 9.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5679 0.3771 ( 15112 PWs) bands (ev): -47.5208 -47.5208 -47.5208 -47.5208 -21.6762 -21.6762 -21.6649 -21.6649 -21.1881 -21.1881 -21.1689 -21.1689 -19.5833 -19.5832 -19.5732 -19.5730 -19.4189 -19.4188 -19.4023 -19.4022 -19.3928 -19.3926 -19.3866 -19.3864 -17.6488 -17.6482 -17.6466 -17.6462 -17.4106 -17.4097 -17.3799 -17.3790 -12.9052 -12.9052 -10.1485 -10.1484 -10.1317 -10.1316 -9.8540 -9.8537 -7.3055 -7.3050 -6.3153 -6.3151 -5.1307 -5.1282 -4.3985 -4.3933 -4.3161 -4.3098 -4.2117 -4.1997 -3.9289 -3.9221 -3.8572 -3.8533 -2.5112 -2.5104 -2.4633 -2.4631 -2.0258 -2.0232 -1.5582 -1.5516 -1.4771 -1.4701 -1.2941 -1.2884 -1.2229 -1.2156 -1.1127 -1.1105 -1.0071 -1.0034 -0.8298 -0.8260 -0.7821 -0.7785 -0.2852 -0.2798 -0.1595 -0.1519 -0.0368 -0.0350 0.0839 0.0870 0.9857 0.9870 1.0358 1.0365 1.5002 1.5105 1.5260 1.5329 5.8151 5.8227 6.3130 6.3199 6.4819 6.4885 8.5653 8.5687 8.8737 8.8780 9.2026 9.2050 9.4448 9.4510 9.6562 9.6601 10.0889 10.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5679-0.7542 ( 15116 PWs) bands (ev): -47.5208 -47.5208 -47.5208 -47.5208 -21.6712 -21.6712 -21.6621 -21.6621 -21.1859 -21.1859 -21.1666 -21.1665 -19.5799 -19.5798 -19.5790 -19.5787 -19.4132 -19.4130 -19.4123 -19.4122 -19.3898 -19.3897 -19.3895 -19.3894 -17.6648 -17.6648 -17.6644 -17.6644 -17.4075 -17.4074 -17.3767 -17.3766 -12.8833 -12.8833 -10.1543 -10.1542 -10.1327 -10.1327 -9.8784 -9.8784 -7.2131 -7.2130 -6.2437 -6.2435 -5.0333 -5.0327 -4.4769 -4.4766 -4.4647 -4.4645 -4.2728 -4.2726 -3.8636 -3.8633 -3.7886 -3.7883 -2.5065 -2.5060 -2.4652 -2.4646 -1.7905 -1.7900 -1.5914 -1.5895 -1.5637 -1.5626 -1.2796 -1.2794 -1.2634 -1.2616 -1.1379 -1.1370 -1.0545 -1.0536 -0.9371 -0.9358 -0.7408 -0.7398 -0.2696 -0.2693 -0.2310 -0.2299 -0.0540 -0.0537 0.1048 0.1049 0.9112 0.9115 0.9571 0.9572 1.5143 1.5144 1.7704 1.7705 5.3687 5.3699 6.2856 6.2871 6.3531 6.3537 8.7259 8.7281 9.1425 9.1439 9.4245 9.4278 9.4692 9.4727 9.6996 9.6998 10.1359 10.1426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5679-0.3771 ( 15112 PWs) bands (ev): -47.5208 -47.5208 -47.5208 -47.5208 -21.6762 -21.6762 -21.6649 -21.6649 -21.1881 -21.1881 -21.1689 -21.1689 -19.5833 -19.5832 -19.5732 -19.5730 -19.4189 -19.4188 -19.4024 -19.4022 -19.3928 -19.3926 -19.3866 -19.3864 -17.6488 -17.6482 -17.6466 -17.6462 -17.4106 -17.4097 -17.3799 -17.3790 -12.9052 -12.9052 -10.1485 -10.1484 -10.1317 -10.1316 -9.8540 -9.8537 -7.3055 -7.3050 -6.3153 -6.3151 -5.1307 -5.1282 -4.3985 -4.3933 -4.3161 -4.3098 -4.2117 -4.1997 -3.9289 -3.9221 -3.8572 -3.8533 -2.5112 -2.5104 -2.4633 -2.4631 -2.0258 -2.0232 -1.5582 -1.5516 -1.4771 -1.4701 -1.2940 -1.2884 -1.2229 -1.2156 -1.1127 -1.1105 -1.0071 -1.0034 -0.8298 -0.8260 -0.7821 -0.7785 -0.2852 -0.2798 -0.1595 -0.1519 -0.0368 -0.0350 0.0839 0.0870 0.9857 0.9870 1.0358 1.0365 1.5002 1.5105 1.5260 1.5329 5.8151 5.8227 6.3130 6.3199 6.4819 6.4885 8.5653 8.5687 8.8737 8.8780 9.2026 9.2050 9.4448 9.4510 9.6562 9.6601 10.0887 10.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4578 0.0759 ( 15094 PWs) bands (ev): -47.5208 -47.5208 -47.5208 -47.5208 -21.6810 -21.6810 -21.6678 -21.6678 -21.1903 -21.1903 -21.1712 -21.1712 -19.5777 -19.5777 -19.5771 -19.5771 -19.4108 -19.4108 -19.4097 -19.4097 -19.3877 -19.3877 -19.3871 -19.3871 -17.6300 -17.6300 -17.6290 -17.6290 -17.4136 -17.4136 -17.3830 -17.3830 -12.9265 -12.9265 -10.1383 -10.1383 -10.1357 -10.1357 -9.8308 -9.8308 -7.3949 -7.3949 -6.3733 -6.3733 -5.2014 -5.2014 -4.3349 -4.3349 -4.1539 -4.1539 -4.0710 -4.0710 -4.0313 -4.0313 -3.9357 -3.9357 -2.5192 -2.5192 -2.4753 -2.4753 -2.2727 -2.2727 -1.5155 -1.5155 -1.3945 -1.3945 -1.2684 -1.2684 -1.2282 -1.2282 -1.1193 -1.1193 -0.9817 -0.9817 -0.8099 -0.8099 -0.6849 -0.6849 -0.2330 -0.2330 -0.1493 -0.1493 0.0355 0.0355 0.0526 0.0526 1.0742 1.0742 1.1260 1.1260 1.3210 1.3210 1.5247 1.5247 6.1486 6.1486 6.3795 6.3795 6.5515 6.5515 8.3120 8.3120 8.4902 8.4902 9.1538 9.1538 9.4377 9.4377 9.6375 9.6375 10.0647 10.0647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2201 0.5289 ( 15066 PWs) bands (ev): -47.5232 -47.5232 -47.5185 -47.5185 -21.6892 -21.6892 -21.6512 -21.6512 -21.1812 -21.1812 -21.1778 -21.1777 -19.5968 -19.5940 -19.5659 -19.5655 -19.4329 -19.4305 -19.4050 -19.3990 -19.3983 -19.3956 -19.3633 -19.3621 -17.6639 -17.6617 -17.6340 -17.6336 -17.4126 -17.4123 -17.3761 -17.3742 -12.8969 -12.8969 -10.1470 -10.1469 -10.1357 -10.1356 -9.8433 -9.8429 -7.3023 -7.3019 -6.3975 -6.3972 -5.1232 -5.1212 -4.4419 -4.4377 -4.2962 -4.2887 -4.1637 -4.1522 -3.9911 -3.9854 -3.8553 -3.8512 -2.5178 -2.5175 -2.4744 -2.4730 -1.9696 -1.9671 -1.6051 -1.5996 -1.4780 -1.4753 -1.2628 -1.2584 -1.1804 -1.1758 -1.0555 -1.0510 -1.0066 -0.9940 -0.8803 -0.8779 -0.8064 -0.8001 -0.2987 -0.2948 -0.1419 -0.1379 0.0245 0.0263 0.1186 0.1196 0.9698 0.9710 1.0504 1.0514 1.4788 1.4847 1.6856 1.6877 5.8407 5.8484 6.2721 6.2802 6.4426 6.4561 8.3301 8.3320 8.6420 8.6471 8.9662 8.9707 9.2872 9.2970 9.6207 9.6230 10.0767 10.0839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2201-0.6024 ( 15100 PWs) bands (ev): -47.5232 -47.5232 -47.5185 -47.5185 -21.6860 -21.6860 -21.6472 -21.6472 -21.1845 -21.1845 -21.1688 -21.1688 -19.6081 -19.6081 -19.5577 -19.5577 -19.4431 -19.4431 -19.3995 -19.3995 -19.3904 -19.3904 -19.3622 -19.3622 -17.7052 -17.7052 -17.6253 -17.6253 -17.4170 -17.4170 -17.3663 -17.3663 -12.8735 -12.8735 -10.1568 -10.1568 -10.1375 -10.1375 -9.8631 -9.8631 -7.2330 -7.2330 -6.3017 -6.3017 -5.0399 -5.0399 -4.5591 -4.5591 -4.3847 -4.3847 -4.2153 -4.2153 -3.9169 -3.9169 -3.8185 -3.8185 -2.5349 -2.5349 -2.4095 -2.4095 -1.7580 -1.7580 -1.6331 -1.6331 -1.6010 -1.6010 -1.2827 -1.2827 -1.2514 -1.2514 -1.1161 -1.1161 -0.9369 -0.9369 -0.9041 -0.9041 -0.8457 -0.8457 -0.2598 -0.2598 -0.2419 -0.2419 -0.0067 -0.0067 0.1642 0.1642 0.8935 0.8935 0.9791 0.9791 1.6673 1.6673 1.7519 1.7519 5.3869 5.3869 6.2172 6.2172 6.3178 6.3178 8.6567 8.6567 8.7096 8.7096 8.9460 8.9460 9.1408 9.1408 9.9699 9.9699 9.9802 9.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.0471 ev ! total energy = -541.55466283 Ry Harris-Foulkes estimate = -541.55466283 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -398.17052528 Ry hartree contribution = 236.63040873 Ry xc contribution = -114.88182583 Ry ewald contribution = -265.13272044 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file NaH2xSO2x2.save init_run : 18.38s CPU 9.85s WALL ( 1 calls) electrons : 700.69s CPU 466.62s WALL ( 1 calls) Called by init_run: wfcinit : 16.63s CPU 8.63s WALL ( 1 calls) potinit : 0.27s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 572.78s CPU 399.36s WALL ( 16 calls) sum_band : 122.75s CPU 64.36s WALL ( 16 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 17 calls) v_h : 0.03s CPU 0.01s WALL ( 17 calls) v_xc : 0.28s CPU 0.14s WALL ( 17 calls) newd : 4.57s CPU 2.55s WALL ( 17 calls) mix_rho : 0.28s CPU 0.15s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.51s CPU 0.78s WALL ( 1188 calls) cegterg : 557.77s CPU 391.56s WALL ( 576 calls) Called by sum_band: sum_band:bec : 11.64s CPU 5.90s WALL ( 576 calls) addusdens : 1.40s CPU 0.90s WALL ( 16 calls) Called by *egterg: h_psi : 397.72s CPU 251.76s WALL ( 2688 calls) s_psi : 19.85s CPU 13.38s WALL ( 2688 calls) g_psi : 0.46s CPU 0.31s WALL ( 2076 calls) cdiaghg : 100.16s CPU 92.09s WALL ( 2652 calls) cegterg:over : 15.48s CPU 14.98s WALL ( 2076 calls) cegterg:upda : 16.38s CPU 12.19s WALL ( 2076 calls) cegterg:last : 3.61s CPU 3.50s WALL ( 576 calls) cdiaghg:chol : 3.96s CPU 3.68s WALL ( 2652 calls) cdiaghg:inve : 2.47s CPU 2.63s WALL ( 2652 calls) cdiaghg:para : 6.85s CPU 6.31s WALL ( 5304 calls) Called by h_psi: h_psi:vloc : 350.57s CPU 220.11s WALL ( 2688 calls) h_psi:vnl : 46.40s CPU 31.15s WALL ( 2688 calls) add_vuspsi : 23.80s CPU 15.74s WALL ( 2688 calls) General routines calbec : 34.79s CPU 21.59s WALL ( 3264 calls) fft : 1.03s CPU 0.61s WALL ( 511 calls) ffts : 0.19s CPU 0.10s WALL ( 132 calls) fftw : 428.27s CPU 259.57s WALL ( 850500 calls) interpolate : 0.38s CPU 0.21s WALL ( 132 calls) Parallel routines fft_scatter : 260.82s CPU 166.90s WALL ( 851143 calls) PWSCF : 12m15.48s CPU 8m17.26s WALL This run was terminated on: 10:19:49 24Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=