Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:57:53 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), running on 72 processors 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 k-point group (pool) 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 43 35 9 2355 1761 247 Max 44 36 10 2362 1784 256 Sum 3131 2583 705 169763 127705 18103 bravais-lattice index = 14 lattice parameter (alat) = 9.0593 a.u. unit-cell volume = 1724.4202 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 9.059346 celldm(2)= 1.478932 celldm(3)= 1.568210 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 1.478932 0.000000 ) a(3) = ( 0.000000 0.000000 1.568210 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.676164 -0.000000 ) b(3) = ( 0.000000 0.000000 0.637670 ) PseudoPot. # 1 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. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7394660 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7394660 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2125565), wk = 0.0444444 k( 3) = ( 0.0000000 0.2253879 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2253879 0.2125565), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.2125565), wk = 0.0888889 k( 7) = ( 0.2000000 0.2253879 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2253879 0.2125565), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.2125565), wk = 0.0888889 k( 11) = ( 0.4000000 0.2253879 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2253879 0.2125565), wk = 0.0888889 k( 13) = ( 0.0000000 0.2253879 -0.2125565), wk = 0.0444444 k( 14) = ( -0.2000000 0.2253879 -0.2125565), wk = 0.0888889 k( 15) = ( -0.4000000 0.2253879 -0.2125565), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 169763 G-vectors FFT dimensions: ( 54, 80, 81) Smooth grid: 127705 G-vectors FFT dimensions: ( 48, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 456, 154) NL pseudopotentials 0.78 Mb ( 228, 224) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2359) G-vector shells 0.01 Mb ( 1201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.29 Mb ( 456, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.05 Mb ( 224, 2, 154) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 127.92447, renormalised to 128.00000 Starting wfc are 152 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.1 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 14.8 secs total energy = -1246.09086950 Ry Harris-Foulkes estimate = -1250.62985290 Ry estimated scf accuracy < 5.79111264 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-03, avg # of iterations = 4.3 total cpu time spent up to now is 27.3 secs total energy = -1245.87150939 Ry Harris-Foulkes estimate = -1254.66027002 Ry estimated scf accuracy < 26.01261018 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-03, avg # of iterations = 3.0 total cpu time spent up to now is 38.7 secs total energy = -1249.39974556 Ry Harris-Foulkes estimate = -1249.39666699 Ry estimated scf accuracy < 0.11239888 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-05, avg # of iterations = 3.9 total cpu time spent up to now is 49.3 secs total energy = -1249.37671011 Ry Harris-Foulkes estimate = -1249.40350268 Ry estimated scf accuracy < 0.12572196 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-05, avg # of iterations = 1.0 total cpu time spent up to now is 57.7 secs total energy = -1249.36594435 Ry Harris-Foulkes estimate = -1249.37919840 Ry estimated scf accuracy < 0.03783410 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 2.7 total cpu time spent up to now is 67.6 secs total energy = -1249.36581311 Ry Harris-Foulkes estimate = -1249.36741499 Ry estimated scf accuracy < 0.00538928 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-06, avg # of iterations = 6.4 total cpu time spent up to now is 79.3 secs total energy = -1249.36522206 Ry Harris-Foulkes estimate = -1249.36593898 Ry estimated scf accuracy < 0.00188848 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 2.3 total cpu time spent up to now is 89.1 secs total energy = -1249.36529869 Ry Harris-Foulkes estimate = -1249.36534893 Ry estimated scf accuracy < 0.00015673 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.0 total cpu time spent up to now is 98.8 secs total energy = -1249.36531332 Ry Harris-Foulkes estimate = -1249.36531409 Ry estimated scf accuracy < 0.00000301 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 3.0 total cpu time spent up to now is 112.0 secs total energy = -1249.36531436 Ry Harris-Foulkes estimate = -1249.36531457 Ry estimated scf accuracy < 0.00000048 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 121.4 secs total energy = -1249.36531437 Ry Harris-Foulkes estimate = -1249.36531440 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 2.0 total cpu time spent up to now is 130.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15949 PWs) bands (ev): -47.3392 -47.3392 -47.3307 -47.3307 -47.3301 -47.3301 -47.3291 -47.3291 -47.2925 -47.2925 -47.2886 -47.2886 -47.2822 -47.2822 -47.2821 -47.2821 -47.2704 -47.2704 -47.2691 -47.2691 -47.2643 -47.2643 -47.2519 -47.2519 -19.4846 -19.4846 -19.4804 -19.4804 -19.4694 -19.4694 -19.4528 -19.4528 -19.4290 -19.4290 -19.4268 -19.4268 -19.4170 -19.4170 -19.4130 -19.4130 -19.4124 -19.4124 -19.3764 -19.3764 -19.3546 -19.3546 -19.3478 -19.3478 -19.2884 -19.2884 -19.2725 -19.2725 -19.2637 -19.2637 -19.2533 -19.2533 -19.2518 -19.2518 -19.2371 -19.2371 -19.2212 -19.2212 -19.2193 -19.2193 -19.2120 -19.2120 -19.2012 -19.2012 -19.1945 -19.1945 -19.1941 -19.1941 -19.1758 -19.1758 -19.1649 -19.1649 -19.1253 -19.1253 -19.1160 -19.1160 -19.1103 -19.1103 -19.0943 -19.0943 -19.0837 -19.0837 -19.0774 -19.0774 -19.0494 -19.0494 -19.0491 -19.0491 -19.0315 -19.0315 -19.0134 -19.0134 -6.9490 -6.9490 -6.7192 -6.7192 -6.6362 -6.6362 -6.6290 -6.6290 2.1428 2.1428 2.6869 2.6869 2.7988 2.7988 3.5759 3.5759 3.5781 3.5781 3.6560 3.6560 3.6712 3.6712 3.9797 3.9797 4.0231 4.0231 4.1325 4.1325 4.1581 4.1581 4.2929 4.2929 4.3170 4.3170 6.4600 6.4600 6.7765 6.7765 7.0778 7.0778 7.0804 7.0804 7.4967 7.4967 8.6498 8.6498 8.9793 8.9793 9.6185 9.6185 10.4328 10.4328 10.9247 10.9247 11.1420 11.1420 11.5720 11.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9009 0.9009 0.6076 0.6076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2126 ( 15977 PWs) bands (ev): -47.3370 -47.3370 -47.3324 -47.3324 -47.3303 -47.3303 -47.3295 -47.3295 -47.2920 -47.2920 -47.2902 -47.2902 -47.2822 -47.2822 -47.2822 -47.2822 -47.2700 -47.2700 -47.2694 -47.2694 -47.2606 -47.2606 -47.2545 -47.2545 -19.4815 -19.4815 -19.4805 -19.4805 -19.4688 -19.4688 -19.4586 -19.4586 -19.4302 -19.4302 -19.4282 -19.4282 -19.4185 -19.4185 -19.4172 -19.4172 -19.3994 -19.3994 -19.3821 -19.3821 -19.3467 -19.3467 -19.3448 -19.3448 -19.2812 -19.2812 -19.2740 -19.2740 -19.2660 -19.2660 -19.2611 -19.2611 -19.2489 -19.2489 -19.2431 -19.2431 -19.2279 -19.2279 -19.2159 -19.2159 -19.2106 -19.2106 -19.2066 -19.2066 -19.1946 -19.1946 -19.1849 -19.1849 -19.1715 -19.1715 -19.1673 -19.1673 -19.1326 -19.1326 -19.1291 -19.1291 -19.1039 -19.1039 -19.0949 -19.0949 -19.0761 -19.0761 -19.0635 -19.0635 -19.0584 -19.0584 -19.0467 -19.0467 -19.0317 -19.0317 -19.0191 -19.0191 -6.8925 -6.8925 -6.7777 -6.7777 -6.6336 -6.6336 -6.6299 -6.6299 2.3521 2.3521 2.5952 2.5952 2.6366 2.6366 2.9344 2.9344 3.6726 3.6726 3.8608 3.8608 3.8740 3.8740 3.9098 3.9098 4.0672 4.0672 4.1145 4.1145 4.2799 4.2799 4.3049 4.3049 4.9970 4.9970 6.0515 6.0515 6.3128 6.3128 6.3459 6.3459 7.9800 7.9800 8.2012 8.2012 8.5672 8.5672 9.1240 9.1240 9.1713 9.1713 10.1515 10.1515 10.8842 10.8842 10.9023 10.9023 11.1742 11.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9594 0.9594 0.7896 0.7896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2254-0.0000 ( 15969 PWs) bands (ev): -47.3371 -47.3371 -47.3329 -47.3329 -47.3298 -47.3298 -47.3293 -47.3293 -47.2919 -47.2919 -47.2889 -47.2889 -47.2860 -47.2860 -47.2790 -47.2790 -47.2736 -47.2736 -47.2669 -47.2669 -47.2607 -47.2607 -47.2542 -47.2542 -19.4838 -19.4838 -19.4776 -19.4776 -19.4692 -19.4692 -19.4525 -19.4525 -19.4425 -19.4425 -19.4300 -19.4300 -19.4188 -19.4188 -19.4149 -19.4149 -19.3939 -19.3939 -19.3715 -19.3715 -19.3601 -19.3601 -19.3508 -19.3508 -19.2853 -19.2853 -19.2758 -19.2758 -19.2570 -19.2570 -19.2524 -19.2524 -19.2492 -19.2492 -19.2345 -19.2345 -19.2314 -19.2314 -19.2192 -19.2192 -19.2120 -19.2120 -19.2080 -19.2080 -19.1982 -19.1982 -19.1876 -19.1876 -19.1740 -19.1740 -19.1600 -19.1600 -19.1253 -19.1253 -19.1176 -19.1176 -19.1089 -19.1089 -19.1003 -19.1003 -19.0852 -19.0852 -19.0721 -19.0721 -19.0508 -19.0508 -19.0465 -19.0465 -19.0292 -19.0292 -19.0192 -19.0192 -6.8823 -6.8823 -6.7385 -6.7385 -6.6862 -6.6862 -6.6287 -6.6287 2.3763 2.3763 2.7002 2.7002 2.9855 2.9855 3.0883 3.0883 3.1568 3.1568 3.6553 3.6553 3.8391 3.8391 3.8993 3.8993 4.0289 4.0289 4.0464 4.0464 4.1196 4.1196 4.1488 4.1488 5.0291 5.0291 5.9218 5.9218 7.1882 7.1882 7.2601 7.2601 7.3909 7.3909 7.4288 7.4288 8.8364 8.8364 9.6178 9.6178 9.6648 9.6648 9.8588 9.8588 10.7411 10.7411 10.7980 10.7980 11.1665 11.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2254 0.2126 ( 15981 PWs) bands (ev): -47.3353 -47.3353 -47.3320 -47.3320 -47.3317 -47.3317 -47.3302 -47.3302 -47.2910 -47.2910 -47.2884 -47.2884 -47.2875 -47.2875 -47.2836 -47.2836 -47.2683 -47.2683 -47.2628 -47.2628 -47.2628 -47.2628 -47.2567 -47.2567 -19.4815 -19.4815 -19.4779 -19.4779 -19.4718 -19.4718 -19.4576 -19.4576 -19.4395 -19.4395 -19.4264 -19.4264 -19.4220 -19.4220 -19.4195 -19.4195 -19.3854 -19.3854 -19.3686 -19.3686 -19.3572 -19.3572 -19.3487 -19.3487 -19.2803 -19.2803 -19.2754 -19.2754 -19.2668 -19.2668 -19.2631 -19.2631 -19.2414 -19.2414 -19.2348 -19.2348 -19.2292 -19.2292 -19.2179 -19.2179 -19.2105 -19.2105 -19.2078 -19.2078 -19.2001 -19.2001 -19.1919 -19.1919 -19.1663 -19.1663 -19.1586 -19.1586 -19.1381 -19.1381 -19.1328 -19.1328 -19.1050 -19.1050 -19.0951 -19.0951 -19.0805 -19.0805 -19.0636 -19.0636 -19.0564 -19.0564 -19.0410 -19.0410 -19.0315 -19.0315 -19.0220 -19.0220 -6.8338 -6.8338 -6.7358 -6.7358 -6.7106 -6.7106 -6.6557 -6.6557 2.4995 2.4995 2.6401 2.6401 2.6940 2.6940 2.8373 2.8373 3.6381 3.6381 3.7282 3.7282 3.8966 3.8966 3.9347 3.9347 3.9519 3.9519 4.0137 4.0137 4.0936 4.0936 4.1163 4.1163 5.4774 5.4774 6.0157 6.0157 6.3848 6.3848 6.5319 6.5319 8.1342 8.1342 8.2192 8.2192 8.7531 8.7531 9.1558 9.1558 9.5504 9.5504 10.0095 10.0095 10.1094 10.1094 10.6749 10.6749 11.4198 11.4203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 15980 PWs) bands (ev): -47.3369 -47.3369 -47.3303 -47.3303 -47.3295 -47.3295 -47.3287 -47.3287 -47.2935 -47.2935 -47.2869 -47.2869 -47.2849 -47.2849 -47.2804 -47.2804 -47.2721 -47.2721 -47.2674 -47.2674 -47.2661 -47.2661 -47.2536 -47.2536 -19.4917 -19.4917 -19.4747 -19.4747 -19.4608 -19.4608 -19.4507 -19.4507 -19.4357 -19.4357 -19.4259 -19.4259 -19.4207 -19.4207 -19.4146 -19.4146 -19.4102 -19.4102 -19.3849 -19.3849 -19.3697 -19.3697 -19.3496 -19.3496 -19.2873 -19.2873 -19.2858 -19.2858 -19.2551 -19.2551 -19.2525 -19.2525 -19.2453 -19.2453 -19.2398 -19.2398 -19.2219 -19.2219 -19.2177 -19.2177 -19.2136 -19.2136 -19.2081 -19.2081 -19.1932 -19.1932 -19.1833 -19.1833 -19.1685 -19.1685 -19.1510 -19.1510 -19.1347 -19.1347 -19.1173 -19.1173 -19.1082 -19.1082 -19.0938 -19.0938 -19.0821 -19.0821 -19.0728 -19.0728 -19.0565 -19.0565 -19.0454 -19.0454 -19.0319 -19.0319 -19.0159 -19.0159 -6.9035 -6.9035 -6.7050 -6.7050 -6.6355 -6.6355 -6.6294 -6.6294 2.3218 2.3218 2.7597 2.7597 2.9123 2.9123 2.9493 2.9493 3.2062 3.2062 3.6306 3.6306 3.7326 3.7326 3.7366 3.7366 3.7386 3.7386 4.1277 4.1277 4.1846 4.1846 4.2302 4.2302 5.0198 5.0198 6.7871 6.7871 6.9205 6.9205 7.2468 7.2468 7.4100 7.4100 7.4661 7.4661 8.5587 8.5587 9.0494 9.0494 9.7032 9.7032 9.7801 9.7801 10.3938 10.3938 10.9321 10.9321 11.3719 11.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2126 ( 15959 PWs) bands (ev): -47.3351 -47.3351 -47.3315 -47.3315 -47.3297 -47.3297 -47.3291 -47.3291 -47.2925 -47.2925 -47.2894 -47.2894 -47.2841 -47.2841 -47.2820 -47.2820 -47.2705 -47.2705 -47.2683 -47.2683 -47.2621 -47.2621 -47.2560 -47.2560 -19.4866 -19.4866 -19.4750 -19.4750 -19.4661 -19.4661 -19.4579 -19.4579 -19.4353 -19.4353 -19.4292 -19.4292 -19.4177 -19.4177 -19.4129 -19.4129 -19.4008 -19.4008 -19.3879 -19.3879 -19.3577 -19.3577 -19.3491 -19.3491 -19.2896 -19.2896 -19.2794 -19.2794 -19.2714 -19.2714 -19.2571 -19.2571 -19.2403 -19.2403 -19.2383 -19.2383 -19.2275 -19.2275 -19.2197 -19.2197 -19.2165 -19.2165 -19.2056 -19.2056 -19.1902 -19.1902 -19.1850 -19.1850 -19.1591 -19.1591 -19.1517 -19.1517 -19.1343 -19.1343 -19.1232 -19.1232 -19.1062 -19.1062 -19.0973 -19.0973 -19.0835 -19.0835 -19.0647 -19.0647 -19.0595 -19.0595 -19.0441 -19.0441 -19.0299 -19.0299 -19.0199 -19.0199 -6.8537 -6.8537 -6.7537 -6.7537 -6.6347 -6.6347 -6.6309 -6.6309 2.4299 2.4299 2.7170 2.7170 2.7463 2.7463 2.7883 2.7883 3.2282 3.2282 3.5492 3.5492 3.8033 3.8033 3.8907 3.8907 3.9522 3.9522 3.9590 3.9590 4.2139 4.2139 4.2172 4.2172 5.5008 5.5008 6.3866 6.3866 6.7103 6.7103 6.8253 6.8253 7.7541 7.7541 8.0160 8.0160 8.6969 8.6969 8.9151 8.9151 9.2690 9.2690 9.6488 9.6488 10.3133 10.3133 10.6539 10.6539 11.2429 11.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2254-0.0000 ( 15977 PWs) bands (ev): -47.3352 -47.3352 -47.3318 -47.3318 -47.3294 -47.3294 -47.3289 -47.3289 -47.2928 -47.2928 -47.2897 -47.2897 -47.2846 -47.2846 -47.2784 -47.2784 -47.2743 -47.2743 -47.2683 -47.2683 -47.2613 -47.2613 -47.2557 -47.2557 -19.4841 -19.4841 -19.4728 -19.4728 -19.4652 -19.4652 -19.4574 -19.4574 -19.4403 -19.4403 -19.4335 -19.4335 -19.4186 -19.4186 -19.4145 -19.4145 -19.3977 -19.3977 -19.3837 -19.3837 -19.3653 -19.3653 -19.3522 -19.3522 -19.2909 -19.2909 -19.2832 -19.2832 -19.2581 -19.2581 -19.2523 -19.2523 -19.2456 -19.2456 -19.2359 -19.2359 -19.2305 -19.2305 -19.2215 -19.2215 -19.2069 -19.2069 -19.2013 -19.2013 -19.1906 -19.1906 -19.1872 -19.1872 -19.1698 -19.1698 -19.1570 -19.1570 -19.1293 -19.1293 -19.1183 -19.1183 -19.1053 -19.1053 -19.0980 -19.0980 -19.0826 -19.0826 -19.0694 -19.0694 -19.0564 -19.0564 -19.0486 -19.0486 -19.0270 -19.0270 -19.0199 -19.0199 -6.8466 -6.8466 -6.7263 -6.7263 -6.6730 -6.6730 -6.6278 -6.6278 2.5413 2.5413 2.5640 2.5640 2.7128 2.7128 3.0991 3.0991 3.1432 3.1432 3.4479 3.4479 3.5830 3.5830 3.8923 3.8923 3.9953 3.9953 4.0968 4.0968 4.1084 4.1084 4.1931 4.1931 5.4319 5.4319 6.3089 6.3089 6.8817 6.8817 7.1080 7.1080 7.6662 7.6662 7.8711 7.8711 8.4817 8.4817 9.4495 9.4495 9.4974 9.4974 9.9895 9.9895 10.2322 10.2322 10.3473 10.3473 11.1030 11.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2254 0.2126 ( 15961 PWs) bands (ev): -47.3337 -47.3337 -47.3311 -47.3311 -47.3307 -47.3307 -47.3296 -47.3296 -47.2915 -47.2915 -47.2881 -47.2881 -47.2878 -47.2878 -47.2836 -47.2836 -47.2687 -47.2687 -47.2640 -47.2640 -47.2633 -47.2633 -47.2580 -47.2580 -19.4820 -19.4820 -19.4752 -19.4752 -19.4702 -19.4702 -19.4612 -19.4612 -19.4359 -19.4359 -19.4276 -19.4276 -19.4203 -19.4203 -19.4156 -19.4156 -19.3909 -19.3909 -19.3786 -19.3786 -19.3638 -19.3638 -19.3526 -19.3526 -19.2900 -19.2900 -19.2832 -19.2832 -19.2708 -19.2708 -19.2632 -19.2632 -19.2397 -19.2397 -19.2301 -19.2301 -19.2265 -19.2265 -19.2219 -19.2219 -19.2078 -19.2078 -19.2014 -19.2014 -19.1931 -19.1931 -19.1893 -19.1893 -19.1603 -19.1603 -19.1539 -19.1539 -19.1363 -19.1363 -19.1287 -19.1287 -19.1067 -19.1067 -19.0920 -19.0920 -19.0844 -19.0844 -19.0701 -19.0701 -19.0557 -19.0557 -19.0399 -19.0399 -19.0299 -19.0299 -19.0218 -19.0218 -6.8038 -6.8038 -6.7200 -6.7200 -6.6978 -6.6978 -6.6516 -6.6516 2.5120 2.5120 2.5683 2.5683 2.6849 2.6849 2.7413 2.7413 3.5262 3.5262 3.5489 3.5489 3.6895 3.6895 3.7937 3.7937 3.9556 3.9556 4.0556 4.0556 4.1270 4.1270 4.1895 4.1895 5.7862 5.7862 6.3852 6.3852 6.5592 6.5592 6.6875 6.6875 7.9665 7.9665 8.1381 8.1381 8.5535 8.5535 8.7457 8.7457 9.6812 9.6812 9.8624 9.8624 10.1913 10.1913 10.6397 10.6397 11.2945 11.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 16008 PWs) bands (ev): -47.3321 -47.3321 -47.3297 -47.3297 -47.3286 -47.3286 -47.3283 -47.3283 -47.2941 -47.2941 -47.2907 -47.2907 -47.2823 -47.2823 -47.2767 -47.2767 -47.2762 -47.2762 -47.2707 -47.2707 -47.2632 -47.2632 -47.2579 -47.2579 -19.4948 -19.4948 -19.4769 -19.4769 -19.4569 -19.4569 -19.4471 -19.4471 -19.4349 -19.4349 -19.4241 -19.4241 -19.4199 -19.4199 -19.4194 -19.4194 -19.4058 -19.4058 -19.3979 -19.3979 -19.3829 -19.3829 -19.3604 -19.3604 -19.2924 -19.2924 -19.2879 -19.2879 -19.2571 -19.2571 -19.2500 -19.2500 -19.2451 -19.2451 -19.2370 -19.2370 -19.2263 -19.2263 -19.2244 -19.2244 -19.2104 -19.2104 -19.2035 -19.2035 -19.1927 -19.1927 -19.1836 -19.1836 -19.1415 -19.1415 -19.1359 -19.1359 -19.1300 -19.1300 -19.1193 -19.1193 -19.1156 -19.1156 -19.1050 -19.1050 -19.0793 -19.0793 -19.0767 -19.0767 -19.0506 -19.0506 -19.0463 -19.0463 -19.0275 -19.0275 -19.0218 -19.0218 -6.8012 -6.8012 -6.7144 -6.7144 -6.6363 -6.6363 -6.6235 -6.6235 2.5004 2.5004 2.5377 2.5377 2.7978 2.7978 3.0840 3.0840 3.1448 3.1448 3.3470 3.3470 3.4583 3.4583 3.5488 3.5488 3.9056 3.9056 3.9145 3.9145 3.9691 3.9691 4.0490 4.0490 6.2172 6.2172 6.5086 6.5086 6.7535 6.7535 7.1690 7.1690 7.9632 7.9632 8.1847 8.1847 8.5210 8.5210 9.1856 9.1856 9.3129 9.3129 9.9158 9.9158 10.0535 10.0535 10.1652 10.1652 10.6275 10.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2126 ( 16000 PWs) bands (ev): -47.3312 -47.3312 -47.3297 -47.3297 -47.3290 -47.3290 -47.3286 -47.3286 -47.2922 -47.2922 -47.2888 -47.2888 -47.2869 -47.2869 -47.2835 -47.2835 -47.2696 -47.2696 -47.2659 -47.2659 -47.2648 -47.2648 -47.2601 -47.2601 -19.4890 -19.4890 -19.4779 -19.4779 -19.4670 -19.4670 -19.4611 -19.4611 -19.4294 -19.4294 -19.4252 -19.4252 -19.4123 -19.4123 -19.4073 -19.4073 -19.4012 -19.4012 -19.3912 -19.3912 -19.3818 -19.3818 -19.3652 -19.3652 -19.2931 -19.2931 -19.2838 -19.2838 -19.2739 -19.2739 -19.2569 -19.2569 -19.2412 -19.2412 -19.2354 -19.2354 -19.2271 -19.2271 -19.2257 -19.2257 -19.2105 -19.2105 -19.2080 -19.2080 -19.1881 -19.1881 -19.1834 -19.1834 -19.1408 -19.1408 -19.1341 -19.1341 -19.1261 -19.1261 -19.1200 -19.1200 -19.1136 -19.1136 -19.1010 -19.1010 -19.0930 -19.0930 -19.0698 -19.0698 -19.0555 -19.0555 -19.0417 -19.0417 -19.0275 -19.0275 -19.0226 -19.0226 -6.7696 -6.7696 -6.7198 -6.7198 -6.6486 -6.6486 -6.6358 -6.6358 2.4443 2.4443 2.4447 2.4447 2.8828 2.8828 2.9524 2.9524 3.1594 3.1594 3.3146 3.3146 3.5796 3.5796 3.6799 3.6799 3.8084 3.8084 3.8245 3.8245 4.1185 4.1185 4.1255 4.1255 6.2137 6.2137 6.5174 6.5174 6.8447 6.8447 7.1441 7.1441 8.0885 8.0885 8.3951 8.3951 8.4736 8.4736 9.0954 9.0954 9.1996 9.1996 9.3032 9.3032 9.6132 9.6132 9.8652 9.8652 11.0257 11.0257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2254-0.0000 ( 15985 PWs) bands (ev): -47.3313 -47.3313 -47.3301 -47.3301 -47.3286 -47.3286 -47.3284 -47.3284 -47.2938 -47.2938 -47.2922 -47.2922 -47.2811 -47.2811 -47.2784 -47.2784 -47.2743 -47.2743 -47.2717 -47.2717 -47.2615 -47.2615 -47.2590 -47.2590 -19.4891 -19.4891 -19.4801 -19.4801 -19.4555 -19.4555 -19.4513 -19.4513 -19.4342 -19.4342 -19.4273 -19.4273 -19.4194 -19.4194 -19.4187 -19.4187 -19.4003 -19.4003 -19.3915 -19.3915 -19.3830 -19.3830 -19.3662 -19.3662 -19.2952 -19.2952 -19.2912 -19.2912 -19.2559 -19.2559 -19.2538 -19.2538 -19.2498 -19.2498 -19.2428 -19.2428 -19.2218 -19.2218 -19.2173 -19.2173 -19.2090 -19.2090 -19.2021 -19.2021 -19.1859 -19.1859 -19.1779 -19.1779 -19.1560 -19.1560 -19.1496 -19.1496 -19.1228 -19.1228 -19.1177 -19.1177 -19.1098 -19.1098 -19.1054 -19.1054 -19.0769 -19.0769 -19.0704 -19.0704 -19.0559 -19.0559 -19.0516 -19.0516 -19.0236 -19.0236 -19.0215 -19.0215 -6.7711 -6.7711 -6.7215 -6.7215 -6.6477 -6.6477 -6.6320 -6.6320 2.3048 2.3048 2.3259 2.3259 2.9584 2.9584 2.9883 2.9883 3.0561 3.0561 3.2651 3.2651 3.7095 3.7095 3.8541 3.8541 3.8671 3.8671 3.9702 3.9702 4.1050 4.1050 4.1977 4.1977 6.3566 6.3566 6.4996 6.4996 6.6197 6.6197 6.9875 6.9875 7.4021 7.4021 7.7372 7.7372 8.7407 8.7407 9.2082 9.2082 9.4601 9.4601 9.6696 9.6696 10.5051 10.5051 10.6758 10.6758 10.9405 10.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2254 0.2126 ( 15969 PWs) bands (ev): 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3.4542 3.4542 3.7618 3.7618 3.8413 3.8413 3.9416 3.9416 3.9936 3.9936 4.1363 4.1363 4.1673 4.1673 6.2048 6.2048 6.4283 6.4283 6.6639 6.6639 6.8604 6.8604 7.7932 7.7932 8.0039 8.0039 8.4539 8.4539 8.5773 8.5773 9.6632 9.6632 9.9866 9.9866 10.2779 10.2779 10.7781 10.7781 11.2958 11.2958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2254-0.2126 ( 15981 PWs) bands (ev): -47.3353 -47.3353 -47.3320 -47.3320 -47.3317 -47.3317 -47.3302 -47.3302 -47.2910 -47.2910 -47.2884 -47.2884 -47.2875 -47.2875 -47.2836 -47.2836 -47.2683 -47.2683 -47.2628 -47.2628 -47.2628 -47.2628 -47.2567 -47.2567 -19.4815 -19.4815 -19.4779 -19.4779 -19.4718 -19.4718 -19.4576 -19.4576 -19.4395 -19.4395 -19.4263 -19.4263 -19.4221 -19.4221 -19.4195 -19.4195 -19.3854 -19.3854 -19.3686 -19.3686 -19.3573 -19.3573 -19.3486 -19.3486 -19.2803 -19.2803 -19.2754 -19.2754 -19.2668 -19.2668 -19.2631 -19.2631 -19.2414 -19.2414 -19.2348 -19.2348 -19.2292 -19.2292 -19.2179 -19.2179 -19.2105 -19.2105 -19.2078 -19.2078 -19.2001 -19.2001 -19.1919 -19.1919 -19.1663 -19.1663 -19.1586 -19.1586 -19.1381 -19.1381 -19.1328 -19.1328 -19.1050 -19.1050 -19.0951 -19.0951 -19.0805 -19.0805 -19.0636 -19.0636 -19.0564 -19.0564 -19.0409 -19.0409 -19.0315 -19.0315 -19.0220 -19.0220 -6.8338 -6.8338 -6.7358 -6.7358 -6.7106 -6.7106 -6.6557 -6.6557 2.4995 2.4995 2.6401 2.6401 2.6940 2.6940 2.8373 2.8373 3.6381 3.6381 3.7282 3.7282 3.8966 3.8966 3.9347 3.9347 3.9519 3.9519 4.0137 4.0137 4.0936 4.0936 4.1163 4.1163 5.4774 5.4774 6.0157 6.0157 6.3848 6.3848 6.5319 6.5319 8.1342 8.1342 8.2192 8.2192 8.7531 8.7531 9.1558 9.1558 9.5503 9.5503 10.0095 10.0095 10.1093 10.1093 10.6749 10.6749 11.3482 11.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2254-0.2126 ( 15961 PWs) bands (ev): -47.3337 -47.3337 -47.3311 -47.3311 -47.3307 -47.3307 -47.3296 -47.3296 -47.2915 -47.2915 -47.2881 -47.2881 -47.2878 -47.2878 -47.2836 -47.2836 -47.2687 -47.2687 -47.2640 -47.2640 -47.2633 -47.2633 -47.2580 -47.2580 -19.4820 -19.4820 -19.4752 -19.4752 -19.4702 -19.4702 -19.4612 -19.4612 -19.4359 -19.4359 -19.4276 -19.4276 -19.4203 -19.4203 -19.4156 -19.4156 -19.3909 -19.3909 -19.3786 -19.3786 -19.3639 -19.3639 -19.3526 -19.3526 -19.2900 -19.2900 -19.2832 -19.2832 -19.2708 -19.2708 -19.2632 -19.2632 -19.2397 -19.2397 -19.2301 -19.2301 -19.2265 -19.2265 -19.2219 -19.2219 -19.2079 -19.2079 -19.2014 -19.2014 -19.1931 -19.1931 -19.1893 -19.1893 -19.1603 -19.1603 -19.1539 -19.1539 -19.1364 -19.1364 -19.1287 -19.1287 -19.1066 -19.1066 -19.0920 -19.0920 -19.0844 -19.0844 -19.0701 -19.0701 -19.0557 -19.0557 -19.0399 -19.0399 -19.0299 -19.0299 -19.0218 -19.0218 -6.8038 -6.8038 -6.7200 -6.7200 -6.6978 -6.6978 -6.6516 -6.6516 2.5120 2.5120 2.5683 2.5683 2.6849 2.6849 2.7413 2.7413 3.5262 3.5262 3.5489 3.5489 3.6895 3.6895 3.7937 3.7937 3.9556 3.9556 4.0556 4.0556 4.1270 4.1270 4.1895 4.1895 5.7862 5.7862 6.3852 6.3852 6.5592 6.5592 6.6875 6.6875 7.9665 7.9665 8.1381 8.1381 8.5535 8.5535 8.7457 8.7457 9.6812 9.6812 9.8624 9.8624 10.1913 10.1913 10.6397 10.6397 11.2945 11.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2254-0.2126 ( 15969 PWs) bands (ev): -47.3306 -47.3306 -47.3297 -47.3297 -47.3292 -47.3292 -47.3288 -47.3288 -47.2917 -47.2917 -47.2901 -47.2901 -47.2861 -47.2861 -47.2844 -47.2844 -47.2686 -47.2686 -47.2667 -47.2667 -47.2634 -47.2634 -47.2610 -47.2610 -19.4840 -19.4840 -19.4775 -19.4775 -19.4678 -19.4678 -19.4631 -19.4631 -19.4272 -19.4272 -19.4250 -19.4250 -19.4114 -19.4114 -19.4080 -19.4080 -19.3986 -19.3986 -19.3922 -19.3922 -19.3821 -19.3821 -19.3694 -19.3694 -19.2953 -19.2953 -19.2896 -19.2896 -19.2676 -19.2676 -19.2579 -19.2579 -19.2443 -19.2443 -19.2367 -19.2367 -19.2314 -19.2314 -19.2249 -19.2249 -19.2041 -19.2041 -19.1989 -19.1989 -19.1892 -19.1892 -19.1822 -19.1822 -19.1483 -19.1483 -19.1436 -19.1436 -19.1227 -19.1227 -19.1195 -19.1195 -19.1071 -19.1071 -19.1003 -19.1003 -19.0886 -19.0886 -19.0770 -19.0770 -19.0542 -19.0542 -19.0458 -19.0458 -19.0234 -19.0234 -19.0211 -19.0211 -6.7424 -6.7424 -6.7067 -6.7067 -6.6700 -6.6700 -6.6516 -6.6516 2.3339 2.3339 2.3408 2.3408 2.6499 2.6499 2.6980 2.6980 3.4239 3.4239 3.4542 3.4542 3.7618 3.7618 3.8413 3.8413 3.9416 3.9416 3.9936 3.9936 4.1363 4.1363 4.1673 4.1673 6.2048 6.2048 6.4283 6.4283 6.6639 6.6639 6.8604 6.8604 7.7933 7.7933 8.0039 8.0039 8.4539 8.4539 8.5773 8.5773 9.6632 9.6632 9.9866 9.9866 10.2778 10.2778 10.7781 10.7781 11.2958 11.2958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3229 ev ! total energy = -1249.36531438 Ry Harris-Foulkes estimate = -1249.36531438 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -907.71131528 Ry hartree contribution = 490.72125226 Ry xc contribution = -200.66174762 Ry ewald contribution = -631.71339621 Ry smearing contrib. (-TS) = -0.00010754 Ry convergence has been achieved in 12 iterations Writing output data file Na3N.save init_run : 3.20s CPU 3.31s WALL ( 1 calls) electrons : 123.75s CPU 126.81s WALL ( 1 calls) Called by init_run: wfcinit : 3.06s CPU 3.12s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 107.37s CPU 110.19s WALL ( 12 calls) sum_band : 15.92s CPU 16.13s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 0.20s CPU 0.20s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 375 calls) cegterg : 105.52s CPU 108.18s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.36s WALL ( 180 calls) addusdens : 0.14s CPU 0.14s WALL ( 12 calls) Called by *egterg: h_psi : 70.90s CPU 72.02s WALL ( 737 calls) s_psi : 3.36s CPU 3.37s WALL ( 737 calls) g_psi : 0.12s CPU 0.11s WALL ( 542 calls) cdiaghg : 21.82s CPU 21.85s WALL ( 722 calls) cegterg:over : 4.54s CPU 4.57s WALL ( 542 calls) cegterg:upda : 3.22s CPU 3.20s WALL ( 542 calls) cegterg:last : 1.63s CPU 1.63s WALL ( 180 calls) cdiaghg:chol : 1.07s CPU 1.04s WALL ( 722 calls) cdiaghg:inve : 0.81s CPU 0.80s WALL ( 722 calls) cdiaghg:para : 1.69s CPU 1.60s WALL ( 1444 calls) Called by h_psi: h_psi:vloc : 63.51s CPU 64.52s WALL ( 737 calls) h_psi:vnl : 7.20s CPU 7.32s WALL ( 737 calls) add_vuspsi : 2.94s CPU 3.06s WALL ( 737 calls) General routines calbec : 5.92s CPU 5.93s WALL ( 917 calls) fft : 0.25s CPU 0.25s WALL ( 387 calls) ffts : 0.06s CPU 0.05s WALL ( 100 calls) fftw : 73.24s CPU 74.40s WALL ( 317536 calls) interpolate : 0.12s CPU 0.12s WALL ( 100 calls) Parallel routines fft_scatter : 41.12s CPU 41.33s WALL ( 318023 calls) PWSCF : 2m14.00s CPU 2m18.91s WALL This run was terminated on: 8: 0:12 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=