Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:24 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 61 51 13 3153 2365 339 Max 62 52 14 3160 2384 346 Sum 4445 3697 1005 227329 170957 24777 bravais-lattice index = 14 lattice parameter (alat) = 13.1374 a.u. unit-cell volume = 2307.7324 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 13.137375 celldm(2)= 1.000000 celldm(3)= 1.017793 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.017793 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.982518 ) 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 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_4 (-4) there are 8 classes and 4 irreducible representations the character table: E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_6 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_8 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 imaginary part E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 G_6 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_7 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 G_8 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E S4^3 4 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -4 inv. 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E S4 3 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -3 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 18 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 0.2456294), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4912588), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2456294), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.4912588), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2456294), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4912588), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2456294), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.4912588), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2456294), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.4912588), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2456294), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4912588), 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 = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 227329 G-vectors FFT dimensions: ( 75, 75, 80) Smooth grid: 170957 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 610, 134) NL pseudopotentials 1.97 Mb ( 305, 424) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3155) G-vector shells 0.01 Mb ( 1543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.99 Mb ( 610, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.73 Mb ( 424, 2, 134) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 111.96167, renormalised to 112.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 1.4 total cpu time spent up to now is 39.2 secs total energy = -780.38676784 Ry Harris-Foulkes estimate = -780.70555893 Ry estimated scf accuracy < 0.56346655 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-04, avg # of iterations = 3.1 total cpu time spent up to now is 55.3 secs total energy = -780.49906940 Ry Harris-Foulkes estimate = -780.58279378 Ry estimated scf accuracy < 0.15126062 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 3.9 total cpu time spent up to now is 72.3 secs total energy = -780.53293452 Ry Harris-Foulkes estimate = -780.54437500 Ry estimated scf accuracy < 0.02320800 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.07E-05, avg # of iterations = 5.4 total cpu time spent up to now is 90.8 secs total energy = -780.53874403 Ry Harris-Foulkes estimate = -780.54013432 Ry estimated scf accuracy < 0.00368035 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-06, avg # of iterations = 4.9 total cpu time spent up to now is 108.2 secs total energy = -780.53949700 Ry Harris-Foulkes estimate = -780.53948924 Ry estimated scf accuracy < 0.00001555 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 3.8 total cpu time spent up to now is 128.8 secs total energy = -780.53951415 Ry Harris-Foulkes estimate = -780.53951354 Ry estimated scf accuracy < 0.00000228 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 2.1 total cpu time spent up to now is 143.6 secs total energy = -780.53951474 Ry Harris-Foulkes estimate = -780.53951471 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 3.0 total cpu time spent up to now is 159.9 secs total energy = -780.53951480 Ry Harris-Foulkes estimate = -780.53951489 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 174.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21367 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1138 -47.1138 -47.1138 -47.1138 -47.1125 -47.1125 -47.1124 -47.1124 -19.3555 -19.3555 -19.3552 -19.3552 -19.1933 -19.1933 -19.1926 -19.1926 -19.1716 -19.1716 -19.1648 -19.1648 -19.1639 -19.1639 -19.1563 -19.1563 -19.1550 -19.1550 -19.1531 -19.1531 -19.0031 -19.0031 -19.0026 -19.0026 -18.9867 -18.9867 -18.9864 -18.9864 -18.9738 -18.9738 -18.9724 -18.9724 -18.9671 -18.9671 -18.9668 -18.9668 -11.2932 -11.2932 -11.1139 -11.1139 -8.2434 -8.2434 -8.2398 -8.2398 -8.2212 -8.2212 -8.0427 -8.0427 -8.0387 -8.0387 -8.0032 -8.0032 -4.1056 -4.1056 -3.4909 -3.4909 -1.0963 -1.0963 -1.0930 -1.0930 -1.0919 -1.0919 -0.3878 -0.3878 -0.3854 -0.3854 -0.3702 -0.3702 0.6670 0.6670 0.6955 0.6955 1.6802 1.6802 1.7411 1.7411 1.7577 1.7577 2.1687 2.1687 2.2370 2.2370 2.3236 2.3236 2.3758 2.3758 2.3900 2.3900 2.8329 2.8329 2.9106 2.9106 2.9227 2.9227 3.7809 3.7809 3.8303 3.8303 3.8466 3.8466 6.1863 6.1863 6.8807 6.8807 8.1552 8.1552 8.1775 8.1775 8.1848 8.1848 8.4794 8.4794 8.6564 8.6564 8.7186 8.7186 8.7341 8.7341 9.3189 9.3189 9.6234 9.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2456 ( 21371 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1136 -47.1136 -47.1136 -47.1136 -47.1127 -47.1127 -47.1126 -47.1126 -19.3555 -19.3555 -19.3553 -19.3553 -19.1931 -19.1931 -19.1927 -19.1927 -19.1701 -19.1701 -19.1646 -19.1646 -19.1632 -19.1632 -19.1563 -19.1563 -19.1561 -19.1561 -19.1538 -19.1538 -19.0007 -19.0007 -19.0003 -19.0003 -18.9890 -18.9890 -18.9887 -18.9887 -18.9730 -18.9730 -18.9718 -18.9718 -18.9684 -18.9684 -18.9679 -18.9679 -11.2648 -11.2648 -11.1377 -11.1377 -8.2172 -8.2172 -8.2135 -8.2135 -8.1995 -8.1995 -8.0713 -8.0713 -8.0674 -8.0674 -8.0452 -8.0452 -4.0181 -4.0181 -3.5834 -3.5834 -1.0182 -1.0182 -1.0171 -1.0171 -0.9995 -0.9995 -0.5328 -0.5328 -0.5311 -0.5311 -0.4859 -0.4859 0.7860 0.7860 0.8687 0.8687 1.6387 1.6387 1.8790 1.8790 1.9339 1.9339 1.9435 1.9435 2.0495 2.0495 2.4785 2.4785 2.5052 2.5052 2.6195 2.6195 2.8227 2.8227 2.8433 2.8433 2.8677 2.8677 3.6011 3.6011 3.6354 3.6354 3.6776 3.6776 6.4755 6.4755 7.3531 7.3531 8.0173 8.0173 8.1049 8.1049 8.1585 8.1585 8.1664 8.1664 8.2162 8.2162 8.5702 8.5702 8.5819 8.5819 9.0380 9.0381 9.6686 9.6686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4913 ( 21354 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -19.3554 -19.3554 -19.3554 -19.3554 -19.1929 -19.1929 -19.1929 -19.1929 -19.1671 -19.1671 -19.1671 -19.1671 -19.1594 -19.1594 -19.1594 -19.1594 -19.1550 -19.1550 -19.1550 -19.1550 -18.9949 -18.9949 -18.9949 -18.9949 -18.9944 -18.9944 -18.9944 -18.9944 -18.9710 -18.9710 -18.9710 -18.9710 -18.9700 -18.9700 -18.9700 -18.9700 -11.1990 -11.1990 -11.1989 -11.1989 -8.1675 -8.1675 -8.1675 -8.1675 -8.1330 -8.1330 -8.1329 -8.1329 -8.1191 -8.1191 -8.1191 -8.1191 -3.8036 -3.8036 -3.8036 -3.8036 -0.8185 -0.8185 -0.8185 -0.8185 -0.7947 -0.7947 -0.7947 -0.7947 -0.7526 -0.7526 -0.7525 -0.7525 1.1246 1.1246 1.1246 1.1246 1.4098 1.4098 1.4098 1.4098 2.1850 2.1850 2.1850 2.1850 2.2924 2.2924 2.2925 2.2925 2.4552 2.4552 2.4552 2.4552 3.0783 3.0783 3.0783 3.0783 3.2011 3.2011 3.2011 3.2011 3.3355 3.3355 3.3355 3.3355 7.1635 7.1635 7.1635 7.1635 7.8291 7.8291 7.8291 7.8291 8.2390 8.2390 8.2390 8.2390 8.3596 8.3596 8.3596 8.3596 8.5145 8.5145 8.5145 8.5145 9.8124 9.8124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 21356 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1138 -47.1138 -47.1138 -47.1138 -47.1124 -47.1124 -47.1124 -47.1124 -19.3554 -19.3553 -19.3551 -19.3550 -19.1922 -19.1921 -19.1915 -19.1915 -19.1712 -19.1710 -19.1662 -19.1659 -19.1631 -19.1628 -19.1577 -19.1574 -19.1555 -19.1553 -19.1537 -19.1534 -19.0032 -19.0031 -19.0028 -19.0027 -18.9868 -18.9867 -18.9866 -18.9865 -18.9738 -18.9736 -18.9728 -18.9726 -18.9671 -18.9671 -18.9670 -18.9669 -11.2639 -11.2639 -11.1367 -11.1367 -8.2261 -8.2260 -8.2151 -8.2142 -8.1895 -8.1885 -8.0833 -8.0833 -8.0723 -8.0721 -8.0349 -8.0347 -4.0125 -4.0124 -3.5760 -3.5760 -1.0336 -1.0328 -1.0114 -1.0105 -0.9980 -0.9979 -0.5449 -0.5433 -0.5192 -0.5177 -0.4990 -0.4987 0.8066 0.8073 0.8396 0.8406 1.6522 1.6544 1.8821 1.8925 1.9331 1.9423 1.9474 1.9493 2.0699 2.0725 2.4348 2.4493 2.4905 2.5024 2.5787 2.5788 2.8189 2.8373 2.8666 2.8799 2.8861 2.8898 3.5749 3.6032 3.6207 3.6502 3.7104 3.7118 6.4740 6.4742 7.3517 7.3519 7.9573 7.9581 8.0746 8.0815 8.1465 8.1511 8.1955 8.1969 8.3225 8.3250 8.3676 8.3715 8.5620 8.5652 9.2480 9.2485 9.6219 9.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2456 ( 21371 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1136 -47.1136 -47.1136 -47.1136 -47.1126 -47.1126 -47.1126 -47.1126 -19.3554 -19.3553 -19.3551 -19.3551 -19.1921 -19.1920 -19.1916 -19.1915 -19.1697 -19.1696 -19.1647 -19.1644 -19.1638 -19.1634 -19.1582 -19.1580 -19.1560 -19.1559 -19.1542 -19.1540 -19.0009 -19.0008 -19.0005 -19.0004 -18.9891 -18.9891 -18.9889 -18.9888 -18.9731 -18.9729 -18.9722 -18.9720 -18.9684 -18.9684 -18.9681 -18.9680 -11.2420 -11.2420 -11.1517 -11.1517 -8.2537 -8.2535 -8.1948 -8.1945 -8.1536 -8.1533 -8.1256 -8.1255 -8.0917 -8.0913 -8.0233 -8.0232 -3.9495 -3.9495 -3.6410 -3.6410 -1.1412 -1.1406 -0.9562 -0.9561 -0.8174 -0.8161 -0.7409 -0.7396 -0.6030 -0.6013 -0.3578 -0.3577 0.9445 0.9459 0.9662 0.9682 1.6188 1.6281 1.7973 1.8018 1.8941 1.9063 2.0195 2.0257 2.0686 2.0726 2.3162 2.3181 2.5150 2.5322 2.6126 2.6254 2.6876 2.7010 3.0082 3.0215 3.1041 3.1158 3.3620 3.3662 3.4864 3.4923 3.6694 3.6747 6.6858 6.6870 7.5199 7.5262 7.7494 7.7503 7.9022 7.9083 7.9164 7.9216 8.1276 8.1305 8.1682 8.1719 8.3904 8.3919 8.9482 8.9496 9.3358 9.3377 9.4723 9.4776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.4913 ( 21332 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -19.3553 -19.3553 -19.3552 -19.3551 -19.1920 -19.1920 -19.1916 -19.1915 -19.1675 -19.1675 -19.1651 -19.1651 -19.1615 -19.1615 -19.1601 -19.1600 -19.1561 -19.1560 -19.1547 -19.1547 -18.9951 -18.9951 -18.9950 -18.9949 -18.9947 -18.9946 -18.9944 -18.9944 -18.9711 -18.9710 -18.9709 -18.9709 -18.9703 -18.9703 -18.9701 -18.9701 -11.1935 -11.1934 -11.1934 -11.1934 -8.2394 -8.2394 -8.2219 -8.2218 -8.1599 -8.1598 -8.1260 -8.1260 -8.0667 -8.0667 -8.0502 -8.0502 -3.7976 -3.7976 -3.7955 -3.7954 -1.0776 -1.0768 -1.0638 -1.0632 -0.7771 -0.7769 -0.7749 -0.7743 -0.4715 -0.4694 -0.4663 -0.4655 1.2609 1.2627 1.2856 1.2870 1.3673 1.3711 1.4127 1.4157 1.8872 1.8912 1.9462 1.9490 2.1804 2.1881 2.4111 2.4187 2.5463 2.5636 2.6185 2.6392 2.9486 2.9523 2.9616 2.9634 3.1104 3.1139 3.2309 3.2310 3.4124 3.4155 3.4643 3.4709 7.1424 7.1441 7.1644 7.1655 7.6975 7.7028 7.7407 7.7526 7.9506 7.9618 7.9906 7.9962 8.2469 8.2483 8.3436 8.3443 9.1361 9.1385 9.1956 9.1959 9.5944 9.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 21394 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1138 -47.1138 -47.1138 -47.1138 -47.1125 -47.1125 -47.1125 -47.1125 -19.3551 -19.3551 -19.3550 -19.3550 -19.1907 -19.1907 -19.1907 -19.1907 -19.1692 -19.1692 -19.1689 -19.1689 -19.1607 -19.1607 -19.1603 -19.1603 -19.1550 -19.1550 -19.1547 -19.1547 -19.0032 -19.0032 -19.0030 -19.0030 -18.9868 -18.9868 -18.9868 -18.9868 -18.9735 -18.9735 -18.9733 -18.9733 -18.9671 -18.9671 -18.9671 -18.9671 -11.1972 -11.1972 -11.1971 -11.1971 -8.1690 -8.1690 -8.1690 -8.1690 -8.1464 -8.1464 -8.1457 -8.1457 -8.1108 -8.1108 -8.1100 -8.1100 -3.7909 -3.7909 -3.7909 -3.7909 -0.8300 -0.8300 -0.8289 -0.8289 -0.7989 -0.7989 -0.7979 -0.7979 -0.7551 -0.7551 -0.7549 -0.7549 1.1540 1.1540 1.1544 1.1544 1.3673 1.3673 1.3685 1.3685 2.2397 2.2397 2.2515 2.2515 2.3113 2.3113 2.3235 2.3235 2.3582 2.3582 2.3827 2.3827 3.1165 3.1165 3.1346 3.1346 3.1501 3.1501 3.1672 3.1672 3.3795 3.3795 3.3797 3.3797 7.1472 7.1472 7.1478 7.1478 7.8146 7.8146 7.8156 7.8156 8.1355 8.1355 8.1364 8.1364 8.3062 8.3062 8.3084 8.3084 8.6138 8.6138 8.6141 8.6141 9.7822 9.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2456 ( 21390 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1136 -47.1136 -47.1136 -47.1136 -47.1126 -47.1126 -47.1126 -47.1126 -19.3551 -19.3551 -19.3550 -19.3550 -19.1907 -19.1907 -19.1907 -19.1907 -19.1678 -19.1678 -19.1675 -19.1675 -19.1613 -19.1613 -19.1609 -19.1609 -19.1554 -19.1554 -19.1551 -19.1551 -19.0008 -19.0008 -19.0007 -19.0007 -18.9892 -18.9892 -18.9891 -18.9891 -18.9728 -18.9728 -18.9726 -18.9726 -18.9684 -18.9684 -18.9682 -18.9682 -11.1925 -11.1925 -11.1925 -11.1925 -8.2339 -8.2339 -8.2336 -8.2336 -8.1442 -8.1441 -8.1438 -8.1438 -8.0573 -8.0573 -8.0572 -8.0572 -3.7903 -3.7903 -3.7903 -3.7902 -1.0700 -1.0700 -1.0693 -1.0693 -0.7849 -0.7849 -0.7841 -0.7841 -0.4691 -0.4691 -0.4675 -0.4675 1.2836 1.2836 1.2868 1.2868 1.3702 1.3702 1.3744 1.3744 1.9211 1.9211 1.9286 1.9286 2.2910 2.2911 2.3073 2.3073 2.5679 2.5679 2.5906 2.5906 2.9649 2.9649 2.9786 2.9786 3.1711 3.1711 3.1880 3.1880 3.4473 3.4473 3.4537 3.4537 7.1391 7.1391 7.1401 7.1401 7.7378 7.7378 7.7467 7.7467 7.9302 7.9302 7.9392 7.9392 8.2459 8.2459 8.2515 8.2515 9.3260 9.3261 9.3284 9.3284 9.5085 9.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.4913 ( 21340 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -19.3551 -19.3551 -19.3551 -19.3551 -19.1906 -19.1906 -19.1906 -19.1906 -19.1657 -19.1657 -19.1656 -19.1656 -19.1623 -19.1623 -19.1621 -19.1621 -19.1556 -19.1556 -19.1556 -19.1556 -18.9953 -18.9953 -18.9952 -18.9952 -18.9946 -18.9946 -18.9946 -18.9946 -18.9709 -18.9709 -18.9708 -18.9708 -18.9705 -18.9705 -18.9705 -18.9705 -11.1879 -11.1879 -11.1878 -11.1878 -8.2725 -8.2725 -8.2725 -8.2725 -8.1426 -8.1426 -8.1425 -8.1425 -8.0294 -8.0294 -8.0294 -8.0294 -3.7899 -3.7899 -3.7899 -3.7899 -1.1842 -1.1842 -1.1842 -1.1842 -0.7374 -0.7374 -0.7370 -0.7370 -0.3375 -0.3375 -0.3370 -0.3370 1.3473 1.3473 1.3518 1.3518 1.4478 1.4478 1.4514 1.4514 1.7798 1.7798 1.7813 1.7813 2.3036 2.3036 2.3191 2.3191 2.4694 2.4694 2.4857 2.4857 2.9872 2.9872 2.9885 2.9885 3.1668 3.1668 3.1680 3.1680 3.4724 3.4724 3.4755 3.4755 7.1274 7.1274 7.1285 7.1285 7.5864 7.5864 7.5910 7.5910 8.0132 8.0132 8.0148 8.0148 8.2465 8.2465 8.2512 8.2512 9.3722 9.3722 9.3790 9.3790 9.7976 9.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 21386 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1138 -47.1138 -47.1138 -47.1138 -47.1125 -47.1125 -47.1124 -47.1124 -19.3552 -19.3552 -19.3549 -19.3549 -19.1911 -19.1910 -19.1903 -19.1903 -19.1709 -19.1707 -19.1670 -19.1667 -19.1625 -19.1621 -19.1582 -19.1579 -19.1568 -19.1566 -19.1541 -19.1539 -19.0033 -19.0032 -19.0030 -19.0029 -18.9869 -18.9869 -18.9868 -18.9867 -18.9738 -18.9737 -18.9731 -18.9730 -18.9671 -18.9671 -18.9670 -18.9670 -11.2412 -11.2412 -11.1508 -11.1508 -8.2647 -8.2647 -8.1684 -8.1665 -8.1641 -8.1641 -8.1484 -8.1466 -8.0564 -8.0563 -8.0478 -8.0478 -3.9437 -3.9437 -3.6339 -3.6339 -1.1553 -1.1546 -0.9472 -0.9469 -0.8381 -0.8370 -0.7439 -0.7431 -0.5848 -0.5831 -0.3702 -0.3699 0.9443 0.9447 0.9774 0.9774 1.6653 1.6749 1.8148 1.8198 1.8535 1.8658 2.0057 2.0135 2.1132 2.1145 2.2982 2.3036 2.4588 2.4748 2.6420 2.6440 2.6712 2.6840 3.0218 3.0384 3.0956 3.1071 3.4057 3.4091 3.4702 3.4837 3.6579 3.6646 6.6902 6.6910 7.5478 7.5534 7.6981 7.7011 7.8358 7.8443 7.9866 7.9918 8.1463 8.1475 8.1877 8.1919 8.4401 8.4411 8.8319 8.8325 9.2797 9.2812 9.4604 9.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2456 ( 21377 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1136 -47.1136 -47.1136 -47.1136 -47.1126 -47.1126 -47.1126 -47.1126 -19.3552 -19.3551 -19.3550 -19.3549 -19.1911 -19.1910 -19.1903 -19.1903 -19.1694 -19.1693 -19.1655 -19.1652 -19.1631 -19.1628 -19.1590 -19.1587 -19.1572 -19.1570 -19.1545 -19.1543 -19.0010 -19.0009 -19.0006 -19.0006 -18.9892 -18.9892 -18.9890 -18.9890 -18.9731 -18.9730 -18.9725 -18.9723 -18.9684 -18.9683 -18.9681 -18.9680 -11.2242 -11.2242 -11.1600 -11.1600 -8.2362 -8.2361 -8.2170 -8.2168 -8.1914 -8.1914 -8.0999 -8.0998 -8.0762 -8.0762 -8.0513 -8.0513 -3.8911 -3.8911 -3.6727 -3.6727 -1.0738 -1.0731 -1.0610 -1.0603 -0.9249 -0.9248 -0.5749 -0.5747 -0.5361 -0.5358 -0.5311 -0.5309 1.0964 1.0974 1.1214 1.1219 1.7224 1.7282 1.7683 1.7740 1.8242 1.8292 1.9691 1.9736 2.0168 2.0179 2.4086 2.4087 2.5324 2.5413 2.5933 2.6023 2.6210 2.6266 3.1273 3.1294 3.1487 3.1608 3.2766 3.2840 3.3297 3.3358 3.6193 3.6230 6.7687 6.7691 7.1960 7.1960 7.8047 7.8063 7.8383 7.8432 7.9292 7.9295 7.9440 7.9487 8.2681 8.2699 8.3121 8.3136 8.9872 8.9875 9.4160 9.4164 9.5979 9.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.4913 ( 21360 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -19.3551 -19.3551 -19.3550 -19.3550 -19.1910 -19.1910 -19.1903 -19.1903 -19.1674 -19.1674 -19.1643 -19.1643 -19.1618 -19.1618 -19.1615 -19.1615 -19.1572 -19.1572 -19.1548 -19.1548 -18.9952 -18.9952 -18.9950 -18.9950 -18.9948 -18.9948 -18.9947 -18.9947 -18.9713 -18.9713 -18.9711 -18.9711 -18.9703 -18.9703 -18.9700 -18.9700 -11.1883 -11.1882 -11.1882 -11.1882 -8.2312 -8.2312 -8.2306 -8.2306 -8.1596 -8.1595 -8.1586 -8.1585 -8.0580 -8.0580 -8.0576 -8.0576 -3.7751 -3.7751 -3.7751 -3.7751 -1.0637 -1.0637 -1.0629 -1.0629 -0.8441 -0.8441 -0.8434 -0.8434 -0.4636 -0.4636 -0.4627 -0.4627 1.3946 1.3946 1.4009 1.4009 1.4639 1.4639 1.4707 1.4707 1.8982 1.8983 1.9036 1.9037 2.2858 2.2858 2.3048 2.3048 2.5770 2.5770 2.5911 2.5911 2.8827 2.8827 2.8877 2.8878 3.1527 3.1527 3.1606 3.1606 3.4295 3.4295 3.4364 3.4364 6.9828 6.9828 6.9840 6.9840 7.6553 7.6554 7.6576 7.6576 7.9407 7.9407 7.9446 7.9446 8.1528 8.1528 8.1571 8.1572 9.3870 9.3870 9.3911 9.3911 9.7545 9.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 21376 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1138 -47.1138 -47.1138 -47.1138 -47.1124 -47.1124 -47.1124 -47.1124 -19.3549 -19.3549 -19.3548 -19.3548 -19.1897 -19.1897 -19.1891 -19.1891 -19.1696 -19.1696 -19.1688 -19.1688 -19.1608 -19.1608 -19.1600 -19.1600 -19.1569 -19.1569 -19.1549 -19.1549 -19.0033 -19.0033 -19.0031 -19.0031 -18.9870 -18.9870 -18.9869 -18.9869 -18.9736 -18.9736 -18.9735 -18.9735 -18.9671 -18.9671 -18.9670 -18.9670 -11.1917 -11.1917 -11.1916 -11.1916 -8.2462 -8.2462 -8.2461 -8.2461 -8.1112 -8.1111 -8.1098 -8.1098 -8.0818 -8.0818 -8.0805 -8.0805 -3.7839 -3.7838 -3.7838 -3.7838 -1.0932 -1.0932 -1.0925 -1.0925 -0.7635 -0.7635 -0.7629 -0.7629 -0.4802 -0.4802 -0.4788 -0.4788 1.2927 1.2927 1.2955 1.2956 1.3911 1.3911 1.3963 1.3963 1.9426 1.9426 1.9482 1.9482 2.2670 2.2670 2.2926 2.2926 2.5164 2.5164 2.5449 2.5449 2.9925 2.9925 3.0056 3.0056 3.1983 3.1983 3.2175 3.2175 3.4147 3.4147 3.4209 3.4209 7.1564 7.1565 7.1578 7.1578 7.7424 7.7425 7.7518 7.7518 7.9164 7.9165 7.9212 7.9213 8.3096 8.3096 8.3136 8.3136 9.1990 9.1991 9.2013 9.2013 9.5323 9.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2456 ( 21390 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1136 -47.1136 -47.1136 -47.1136 -47.1126 -47.1126 -47.1126 -47.1126 -19.3550 -19.3550 -19.3549 -19.3549 -19.1897 -19.1897 -19.1891 -19.1891 -19.1682 -19.1682 -19.1673 -19.1673 -19.1615 -19.1615 -19.1608 -19.1608 -19.1573 -19.1573 -19.1551 -19.1551 -19.0010 -19.0010 -19.0008 -19.0008 -18.9893 -18.9893 -18.9892 -18.9892 -18.9730 -18.9730 -18.9728 -18.9728 -18.9683 -18.9683 -18.9682 -18.9682 -11.1874 -11.1874 -11.1873 -11.1873 -8.2409 -8.2409 -8.2408 -8.2407 -8.1438 -8.1438 -8.1435 -8.1435 -8.0663 -8.0663 -8.0661 -8.0660 -3.7688 -3.7688 -3.7687 -3.7687 -1.0739 -1.0739 -1.0733 -1.0733 -0.8404 -0.8404 -0.8399 -0.8399 -0.4675 -0.4675 -0.4669 -0.4669 1.3972 1.3973 1.4047 1.4047 1.4836 1.4836 1.4904 1.4904 1.8928 1.8928 1.8982 1.8982 2.3014 2.3015 2.3122 2.3122 2.5285 2.5285 2.5374 2.5374 2.9081 2.9081 2.9135 2.9135 3.1831 3.1831 3.1892 3.1892 3.4090 3.4090 3.4136 3.4136 6.9830 6.9831 6.9837 6.9837 7.6752 7.6752 7.6793 7.6793 7.9548 7.9548 7.9601 7.9601 8.0974 8.0974 8.1039 8.1039 9.5067 9.5072 9.5096 9.5100 9.6671 9.6692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.4913 ( 21380 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -19.3550 -19.3550 -19.3549 -19.3549 -19.1897 -19.1897 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 21408 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1138 -47.1138 -47.1138 -47.1138 -47.1124 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numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2456 ( 21356 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1136 -47.1136 -47.1136 -47.1136 -47.1126 -47.1126 -47.1126 -47.1126 -19.3547 -19.3547 -19.3547 -19.3547 -19.1881 -19.1881 -19.1880 -19.1880 -19.1679 -19.1679 -19.1679 -19.1679 -19.1614 -19.1614 -19.1614 -19.1614 -19.1569 -19.1569 -19.1569 -19.1569 -19.0010 -19.0010 -19.0010 -19.0010 -18.9894 -18.9894 -18.9894 -18.9894 -18.9731 -18.9731 -18.9731 -18.9731 -18.9682 -18.9682 -18.9682 -18.9682 -11.1821 -11.1821 -11.1820 -11.1820 -8.2551 -8.2551 -8.2551 -8.2551 -8.1194 -8.1194 -8.1194 -8.1194 -8.0919 -8.0919 -8.0919 -8.0919 -3.7472 -3.7472 -3.7471 -3.7471 -1.1225 -1.1225 -1.1225 -1.1225 -0.7829 -0.7829 -0.7829 -0.7829 -0.5411 -0.5411 -0.5411 -0.5411 1.5790 1.5790 1.5790 1.5790 1.6532 1.6532 1.6532 1.6532 1.8100 1.8100 1.8100 1.8100 2.3027 2.3027 2.3028 2.3028 2.3917 2.3917 2.3917 2.3917 2.9587 2.9587 2.9587 2.9587 3.1748 3.1748 3.1748 3.1748 3.3279 3.3279 3.3279 3.3279 6.9711 6.9711 6.9711 6.9711 7.5738 7.5738 7.5738 7.5738 7.8226 7.8226 7.8227 7.8227 7.9706 7.9706 7.9706 7.9706 9.6591 9.6591 9.6592 9.8046 9.8049 9.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.4913 ( 21360 PWs) bands (ev): -47.3097 -47.3097 -47.3097 -47.3097 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -47.1131 -19.3548 -19.3548 -19.3547 -19.3547 -19.1880 -19.1880 -19.1880 -19.1880 -19.1657 -19.1657 -19.1657 -19.1657 -19.1631 -19.1631 -19.1631 -19.1631 -19.1571 -19.1571 -19.1571 -19.1571 -18.9955 -18.9955 -18.9954 -18.9954 -18.9950 -18.9950 -18.9949 -18.9949 -18.9718 -18.9718 -18.9718 -18.9718 -18.9700 -18.9700 -18.9699 -18.9699 -11.1781 -11.1781 -11.1780 -11.1780 -8.1770 -8.1770 -8.1770 -8.1770 -8.1732 -8.1732 -8.1732 -8.1732 -8.1324 -8.1324 -8.1323 -8.1323 -3.7167 -3.7167 -3.7166 -3.7166 -0.8725 -0.8725 -0.8724 -0.8724 -0.8714 -0.8714 -0.8714 -0.8714 -0.8470 -0.8470 -0.8470 -0.8470 1.7495 1.7495 1.7495 1.7495 1.8172 1.8172 1.8172 1.8172 2.0946 2.0946 2.0946 2.0946 2.1446 2.1446 2.1447 2.1447 2.2348 2.2348 2.2348 2.2348 3.0731 3.0731 3.0731 3.0731 3.1048 3.1048 3.1048 3.1048 3.1437 3.1437 3.1438 3.1438 7.0169 7.0169 7.0169 7.0169 7.4500 7.4500 7.4501 7.4501 7.5853 7.5854 7.5854 7.5854 7.5938 7.5938 7.5939 7.5939 10.1028 10.1058 10.1240 10.1247 10.1262 10.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.7647 ev ! total energy = -780.53951484 Ry Harris-Foulkes estimate = -780.53951484 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -496.29165280 Ry hartree contribution = 285.10823761 Ry xc contribution = -139.03380173 Ry ewald contribution = -430.32229792 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na3PS4.save init_run : 11.61s CPU 6.35s WALL ( 1 calls) electrons : 239.58s CPU 168.36s WALL ( 1 calls) Called by init_run: wfcinit : 9.76s CPU 5.27s WALL ( 1 calls) potinit : 0.31s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 189.97s CPU 137.39s WALL ( 10 calls) sum_band : 43.46s CPU 23.27s WALL ( 10 calls) v_of_rho : 0.23s CPU 0.12s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.21s CPU 0.11s WALL ( 10 calls) newd : 6.03s CPU 3.38s WALL ( 10 calls) mix_rho : 0.18s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.88s CPU 0.48s WALL ( 378 calls) cegterg : 177.44s CPU 130.93s WALL ( 180 calls) Called by sum_band: sum_band:bec : 7.49s CPU 3.82s WALL ( 180 calls) addusdens : 1.91s CPU 1.32s WALL ( 10 calls) Called by *egterg: h_psi : 121.33s CPU 80.97s WALL ( 803 calls) s_psi : 14.66s CPU 10.55s WALL ( 803 calls) g_psi : 0.16s CPU 0.15s WALL ( 605 calls) cdiaghg : 26.51s CPU 25.07s WALL ( 767 calls) cegterg:over : 6.49s CPU 6.43s WALL ( 605 calls) cegterg:upda : 6.59s CPU 5.20s WALL ( 605 calls) cegterg:last : 1.88s CPU 1.86s WALL ( 180 calls) cdiaghg:chol : 1.12s CPU 1.18s WALL ( 767 calls) cdiaghg:inve : 1.04s CPU 0.88s WALL ( 767 calls) cdiaghg:para : 1.59s CPU 1.80s WALL ( 1534 calls) Called by h_psi: h_psi:vloc : 90.94s CPU 60.26s WALL ( 803 calls) h_psi:vnl : 30.05s CPU 20.45s WALL ( 803 calls) add_vuspsi : 15.92s CPU 10.78s WALL ( 803 calls) General routines calbec : 22.41s CPU 13.86s WALL ( 983 calls) fft : 0.74s CPU 0.39s WALL ( 304 calls) ffts : 0.13s CPU 0.07s WALL ( 80 calls) fftw : 108.90s CPU 69.32s WALL ( 306468 calls) interpolate : 0.29s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 67.69s CPU 45.29s WALL ( 306852 calls) PWSCF : 4m22.06s CPU 3m13.93s WALL This run was terminated on: 17:16:38 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=