Program PWSCF v.5.1.1 starts on 3Nov2015 at 0:29:23 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 62 18 2919 2179 341 Max 77 63 19 2922 2210 344 Sum 3669 3017 875 140153 105213 16415 bravais-lattice index = 14 lattice parameter (alat) = 12.2758 a.u. unit-cell volume = 1424.0460 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.275767 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for Na read from file: /home/autes/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 atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2121320 0.1224745), wk = 0.0320000 k( 5) = ( 0.0000000 0.2121320 0.3674235), wk = 0.0320000 k( 6) = ( 0.0000000 0.2121320 0.6123724), wk = 0.0160000 k( 7) = ( 0.0000000 0.4242641 0.2449490), wk = 0.0320000 k( 8) = ( 0.0000000 0.4242641 0.4898979), wk = 0.0320000 k( 9) = ( 0.0000000 0.4242641 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0707107 0.1224745), wk = 0.0320000 k( 11) = ( 0.2000000 0.0707107 0.3674235), wk = 0.0320000 k( 12) = ( 0.2000000 0.0707107 0.6123724), wk = 0.0160000 k( 13) = ( 0.2000000 0.2828427 0.2449490), wk = 0.0320000 k( 14) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0320000 k( 15) = ( 0.2000000 0.2828427 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4949747 0.3674235), wk = 0.0320000 k( 17) = ( 0.2000000 0.4949747 0.6123724), wk = 0.0160000 k( 18) = ( 0.2000000 0.4949747 -0.1224745), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3535534 -0.1224745), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3535534 0.3674235), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3535534 -0.6123724), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1414214 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1414214 0.4898979), wk = 0.0320000 k( 25) = ( 0.4000000 0.1414214 0.2449490), wk = 0.0320000 k( 26) = ( 0.4000000 0.1414214 0.4898979), wk = 0.0320000 k( 27) = ( 0.4000000 0.1414214 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3535534 0.3674235), wk = 0.0320000 k( 29) = ( 0.4000000 0.3535534 0.6123724), wk = 0.0160000 k( 30) = ( 0.4000000 0.3535534 -0.1224745), wk = 0.0320000 k( 31) = ( 0.4000000 0.5656854 0.4898979), wk = 0.0320000 k( 32) = ( 0.4000000 0.5656854 0.9797959), wk = 0.0320000 k( 33) = ( 0.4000000 0.5656854 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2828427 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2828427 0.2449490), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0707107 0.1224745), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0707107 0.3674235), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 140153 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 105213 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 562, 68) NL pseudopotentials 0.45 Mb ( 281, 104) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2921) G-vector shells 0.00 Mb ( 551) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.33 Mb ( 562, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.22 Mb ( 104, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 55.98024, renormalised to 56.00000 Starting wfc are 70 randomized atomic wfcs total cpu time spent up to now is 59.5 secs per-process dynamical memory: 71.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.72E-04, avg # of iterations = 2.1 total cpu time spent up to now is 105.2 secs total energy = -387.92966762 Ry Harris-Foulkes estimate = -388.04179752 Ry estimated scf accuracy < 0.31033640 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 127.2 secs total energy = -387.94917070 Ry Harris-Foulkes estimate = -387.96200035 Ry estimated scf accuracy < 0.04877328 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 6.8 total cpu time spent up to now is 159.3 secs total energy = -387.95137863 Ry Harris-Foulkes estimate = -387.95276791 Ry estimated scf accuracy < 0.01018329 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 3.2 total cpu time spent up to now is 183.1 secs total energy = -387.95227884 Ry Harris-Foulkes estimate = -387.95233406 Ry estimated scf accuracy < 0.00121317 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 4.7 total cpu time spent up to now is 213.0 secs total energy = -387.95242316 Ry Harris-Foulkes estimate = -387.95245623 Ry estimated scf accuracy < 0.00006128 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.9 total cpu time spent up to now is 237.1 secs total energy = -387.95244405 Ry Harris-Foulkes estimate = -387.95244151 Ry estimated scf accuracy < 0.00000953 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.1 total cpu time spent up to now is 259.6 secs total energy = -387.95244624 Ry Harris-Foulkes estimate = -387.95244612 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 3.3 total cpu time spent up to now is 288.9 secs total energy = -387.95244634 Ry Harris-Foulkes estimate = -387.95244634 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 315.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13115 PWs) bands (ev): -47.6912 -47.6912 -47.6904 -47.6904 -47.6904 -47.6904 -19.7339 -19.7339 -19.7339 -19.7339 -19.7260 -19.7260 -19.5667 -19.5667 -19.5549 -19.5549 -19.5549 -19.5549 -19.5461 -19.5461 -19.5461 -19.5461 -19.5424 -19.5424 -9.8022 -9.8022 -8.0047 -8.0047 -7.9754 -7.9754 -7.9754 -7.9754 -4.2059 -4.2059 -0.6672 -0.6672 -0.5148 -0.5148 -0.5148 -0.5148 1.7859 1.7859 1.9275 1.9275 1.9275 1.9275 2.9070 2.9070 2.9268 2.9268 2.9268 2.9268 3.3003 3.3003 3.3003 3.3003 5.2016 5.2016 7.3084 7.3084 8.0778 8.0778 8.0778 8.0779 8.1264 8.1264 8.5587 8.5587 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 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 0.2449 ( 13182 PWs) bands (ev): -47.6912 -47.6912 -47.6905 -47.6905 -47.6904 -47.6904 -19.7340 -19.7339 -19.7333 -19.7332 -19.7267 -19.7267 -19.5658 -19.5658 -19.5558 -19.5557 -19.5547 -19.5546 -19.5468 -19.5468 -19.5461 -19.5461 -19.5428 -19.5428 -9.7371 -9.7371 -8.0744 -8.0711 -8.0292 -8.0256 -7.9856 -7.9854 -4.2151 -4.2150 -0.6157 -0.6147 -0.4075 -0.4059 -0.1908 -0.1785 1.7185 1.7559 1.8489 1.9021 2.1015 2.1418 2.4250 2.4338 2.6800 2.7309 3.0504 3.0554 3.1025 3.1842 3.3120 3.3156 5.6437 5.6470 7.0987 7.1194 7.6114 7.6282 8.0085 8.0086 8.2111 8.2538 8.4303 8.4586 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 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 0.4899 ( 13168 PWs) bands (ev): -47.6910 -47.6910 -47.6906 -47.6906 -47.6904 -47.6904 -19.7338 -19.7337 -19.7317 -19.7316 -19.7284 -19.7283 -19.5634 -19.5634 -19.5576 -19.5576 -19.5541 -19.5540 -19.5477 -19.5477 -19.5461 -19.5460 -19.5435 -19.5435 -9.6135 -9.6135 -8.2328 -8.2311 -8.0918 -8.0900 -7.9924 -7.9924 -4.2124 -4.2122 -0.6379 -0.6359 -0.0782 -0.0735 0.5240 0.5549 1.5720 1.6149 1.6597 1.6761 1.9425 1.9982 2.2567 2.3106 2.5988 2.6838 2.7432 2.8092 3.1348 3.1962 3.2459 3.2610 5.6359 5.6371 6.8162 6.8598 7.1455 7.1985 8.0166 8.0396 8.4479 8.4498 8.6678 8.7037 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 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 0.2121 0.1225 ( 13182 PWs) bands (ev): -47.6912 -47.6912 -47.6905 -47.6905 -47.6904 -47.6904 -19.7340 -19.7339 -19.7333 -19.7332 -19.7267 -19.7267 -19.5658 -19.5658 -19.5558 -19.5557 -19.5547 -19.5546 -19.5468 -19.5468 -19.5461 -19.5461 -19.5428 -19.5428 -9.7371 -9.7371 -8.0744 -8.0711 -8.0292 -8.0256 -7.9856 -7.9854 -4.2151 -4.2150 -0.6157 -0.6147 -0.4075 -0.4059 -0.1908 -0.1785 1.7185 1.7559 1.8489 1.9021 2.1015 2.1418 2.4250 2.4338 2.6800 2.7309 3.0504 3.0554 3.1025 3.1842 3.3120 3.3156 5.6437 5.6470 7.0987 7.1194 7.6114 7.6282 8.0084 8.0086 8.2113 8.2538 8.4313 8.4593 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 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 0.2121 0.3674 ( 13160 PWs) bands (ev): -47.6910 -47.6910 -47.6906 -47.6906 -47.6904 -47.6904 -19.7338 -19.7337 -19.7322 -19.7321 -19.7279 -19.7279 -19.5640 -19.5640 -19.5572 -19.5571 -19.5542 -19.5541 -19.5476 -19.5475 -19.5459 -19.5458 -19.5435 -19.5435 -9.6402 -9.6401 -8.1780 -8.1765 -8.0803 -8.0800 -8.0130 -8.0118 -4.2113 -4.2111 -0.5272 -0.5198 -0.2803 -0.2740 0.3353 0.3502 1.5664 1.5859 1.7491 1.7727 2.1164 2.2132 2.2939 2.2955 2.5050 2.5670 2.8403 2.8732 3.1600 3.1840 3.2949 3.3321 5.6054 5.6066 6.7831 6.8042 7.5659 7.5826 7.8009 7.8048 8.2687 8.2703 8.5796 8.5964 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 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 0.2121 0.6124 ( 13196 PWs) bands (ev): -47.6909 -47.6909 -47.6908 -47.6908 -47.6904 -47.6904 -19.7336 -19.7336 -19.7309 -19.7308 -19.7294 -19.7293 -19.5619 -19.5619 -19.5591 -19.5591 -19.5538 -19.5538 -19.5481 -19.5481 -19.5456 -19.5455 -19.5442 -19.5441 -9.5713 -9.5713 -8.2371 -8.2371 -8.1358 -8.1347 -8.0223 -8.0211 -4.2004 -4.2003 -0.4986 -0.4928 0.0063 0.0164 0.4520 0.4538 1.5170 1.5228 1.6125 1.6183 2.1407 2.1862 2.3080 2.3440 2.6214 2.7161 2.8379 2.8388 2.9291 2.9419 3.2460 3.2533 5.4133 5.4139 6.7421 6.7601 7.1044 7.1425 7.5830 7.6111 8.8438 8.8565 8.9372 8.9479 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 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 0.4243 0.2449 ( 13168 PWs) bands (ev): -47.6910 -47.6910 -47.6906 -47.6906 -47.6904 -47.6904 -19.7338 -19.7337 -19.7317 -19.7316 -19.7284 -19.7283 -19.5634 -19.5634 -19.5576 -19.5576 -19.5541 -19.5540 -19.5477 -19.5477 -19.5461 -19.5460 -19.5435 -19.5435 -9.6135 -9.6135 -8.2328 -8.2311 -8.0918 -8.0900 -7.9924 -7.9924 -4.2124 -4.2122 -0.6379 -0.6359 -0.0782 -0.0735 0.5240 0.5549 1.5720 1.6149 1.6597 1.6761 1.9425 1.9982 2.2567 2.3106 2.5988 2.6838 2.7432 2.8092 3.1348 3.1962 3.2459 3.2610 5.6359 5.6371 6.8162 6.8598 7.1455 7.1986 8.0166 8.0396 8.4479 8.4498 8.6678 8.7037 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 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 0.4243 0.4899 ( 13196 PWs) bands (ev): -47.6909 -47.6909 -47.6908 -47.6908 -47.6904 -47.6904 -19.7336 -19.7336 -19.7309 -19.7308 -19.7294 -19.7293 -19.5619 -19.5619 -19.5591 -19.5591 -19.5538 -19.5538 -19.5481 -19.5481 -19.5456 -19.5455 -19.5442 -19.5441 -9.5713 -9.5713 -8.2371 -8.2371 -8.1358 -8.1347 -8.0223 -8.0211 -4.2004 -4.2003 -0.4986 -0.4928 0.0063 0.0164 0.4520 0.4538 1.5170 1.5228 1.6125 1.6183 2.1407 2.1862 2.3080 2.3440 2.6214 2.7161 2.8379 2.8388 2.9291 2.9419 3.2460 3.2533 5.4133 5.4139 6.7421 6.7601 7.1044 7.1425 7.5830 7.6111 8.8438 8.8564 8.9372 8.9479 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 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 0.4243-0.0000 ( 13160 PWs) bands (ev): -47.6910 -47.6910 -47.6906 -47.6906 -47.6904 -47.6904 -19.7338 -19.7337 -19.7322 -19.7321 -19.7279 -19.7279 -19.5640 -19.5640 -19.5572 -19.5571 -19.5542 -19.5541 -19.5476 -19.5475 -19.5459 -19.5458 -19.5435 -19.5435 -9.6402 -9.6401 -8.1780 -8.1765 -8.0803 -8.0800 -8.0130 -8.0118 -4.2113 -4.2111 -0.5272 -0.5198 -0.2803 -0.2740 0.3353 0.3502 1.5664 1.5859 1.7491 1.7727 2.1164 2.2132 2.2939 2.2955 2.5050 2.5670 2.8403 2.8732 3.1600 3.1840 3.2949 3.3321 5.6054 5.6066 6.7831 6.8042 7.5659 7.5826 7.8009 7.8048 8.2687 8.2703 8.5796 8.5964 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 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 0.0707 0.1225 ( 13182 PWs) bands (ev): -47.6912 -47.6912 -47.6905 -47.6905 -47.6904 -47.6904 -19.7340 -19.7339 -19.7333 -19.7332 -19.7267 -19.7267 -19.5658 -19.5658 -19.5558 -19.5557 -19.5547 -19.5546 -19.5468 -19.5468 -19.5461 -19.5461 -19.5428 -19.5428 -9.7371 -9.7371 -8.0744 -8.0711 -8.0292 -8.0256 -7.9856 -7.9854 -4.2151 -4.2150 -0.6157 -0.6147 -0.4075 -0.4059 -0.1908 -0.1785 1.7185 1.7559 1.8489 1.9021 2.1015 2.1418 2.4250 2.4338 2.6800 2.7309 3.0504 3.0554 3.1025 3.1842 3.3120 3.3156 5.6437 5.6470 7.0987 7.1194 7.6114 7.6282 8.0085 8.0086 8.2112 8.2538 8.4303 8.4586 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 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 0.0707 0.3674 ( 13160 PWs) bands (ev): -47.6910 -47.6910 -47.6906 -47.6906 -47.6904 -47.6904 -19.7338 -19.7337 -19.7322 -19.7321 -19.7279 -19.7279 -19.5640 -19.5640 -19.5572 -19.5571 -19.5542 -19.5541 -19.5476 -19.5475 -19.5459 -19.5458 -19.5435 -19.5435 -9.6402 -9.6401 -8.1780 -8.1765 -8.0803 -8.0800 -8.0130 -8.0118 -4.2113 -4.2111 -0.5272 -0.5198 -0.2803 -0.2740 0.3353 0.3502 1.5664 1.5859 1.7491 1.7727 2.1164 2.2132 2.2939 2.2955 2.5050 2.5670 2.8403 2.8732 3.1600 3.1840 3.2949 3.3321 5.6054 5.6066 6.7831 6.8042 7.5659 7.5826 7.8009 7.8048 8.2687 8.2703 8.5796 8.5964 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 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 0.0707 0.6124 ( 13196 PWs) bands (ev): -47.6909 -47.6909 -47.6908 -47.6908 -47.6904 -47.6904 -19.7336 -19.7336 -19.7309 -19.7308 -19.7294 -19.7293 -19.5619 -19.5619 -19.5591 -19.5591 -19.5538 -19.5538 -19.5481 -19.5481 -19.5456 -19.5455 -19.5442 -19.5441 -9.5713 -9.5713 -8.2371 -8.2371 -8.1358 -8.1347 -8.0222 -8.0211 -4.2004 -4.2003 -0.4986 -0.4928 0.0063 0.0164 0.4520 0.4538 1.5170 1.5228 1.6125 1.6183 2.1407 2.1862 2.3080 2.3440 2.6214 2.7161 2.8379 2.8388 2.9291 2.9419 3.2460 3.2533 5.4133 5.4139 6.7421 6.7601 7.1044 7.1425 7.5830 7.6111 8.8438 8.8564 8.9372 8.9480 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 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 0.2828 0.2449 ( 13160 PWs) bands (ev): -47.6910 -47.6910 -47.6906 -47.6906 -47.6904 -47.6904 -19.7338 -19.7337 -19.7322 -19.7321 -19.7279 -19.7279 -19.5640 -19.5640 -19.5572 -19.5571 -19.5542 -19.5541 -19.5476 -19.5475 -19.5459 -19.5458 -19.5435 -19.5435 -9.6402 -9.6401 -8.1780 -8.1765 -8.0804 -8.0800 -8.0130 -8.0118 -4.2113 -4.2111 -0.5272 -0.5198 -0.2803 -0.2740 0.3353 0.3502 1.5664 1.5859 1.7491 1.7727 2.1164 2.2132 2.2939 2.2955 2.5050 2.5670 2.8403 2.8732 3.1600 3.1840 3.2949 3.3321 5.6054 5.6066 6.7831 6.8042 7.5659 7.5826 7.8009 7.8048 8.2687 8.2703 8.5796 8.5964 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 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 0.2828 0.4899 ( 13175 PWs) bands (ev): -47.6908 -47.6908 -47.6906 -47.6906 -47.6906 -47.6906 -19.7320 -19.7320 -19.7320 -19.7319 -19.7296 -19.7296 -19.5610 -19.5610 -19.5570 -19.5570 -19.5568 -19.5567 -19.5470 -19.5470 -19.5461 -19.5461 -19.5448 -19.5448 -9.5849 -9.5849 -8.1988 -8.1988 -8.0976 -8.0976 -8.0798 -8.0797 -4.1797 -4.1797 -0.3768 -0.3768 -0.2573 -0.2516 0.2628 0.2628 1.9107 1.9107 2.0359 2.0748 2.0748 2.1022 2.4318 2.4318 2.4917 2.4917 2.6009 2.6378 2.9456 2.9456 3.0298 3.0647 5.3574 5.3574 6.6705 6.6705 7.1768 7.1768 7.2954 7.3099 8.9954 8.9954 9.0818 9.1031 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 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 0.2828-0.0000 ( 13199 PWs) bands (ev): -47.6911 -47.6911 -47.6906 -47.6906 -47.6903 -47.6903 -19.7344 -19.7344 -19.7324 -19.7324 -19.7273 -19.7273 -19.5652 -19.5652 -19.5574 -19.5574 -19.5533 -19.5533 -19.5479 -19.5479 -19.5455 -19.5455 -19.5430 -19.5430 -9.6735 -9.6735 -8.0906 -8.0906 -8.0642 -8.0642 -8.0537 -8.0537 -4.2229 -4.2229 -0.3489 -0.3489 -0.2168 -0.2168 -0.1473 -0.1473 1.3352 1.3352 1.8529 1.8529 2.2177 2.2177 2.3381 2.3381 2.7885 2.7885 2.9612 2.9612 3.1482 3.1482 3.3461 3.3461 5.6690 5.6690 7.3151 7.3151 7.5476 7.5476 7.7229 7.7229 7.7625 7.7625 8.3630 8.3630 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 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 0.4950 0.3674 ( 13196 PWs) bands (ev): -47.6909 -47.6909 -47.6908 -47.6908 -47.6904 -47.6904 -19.7336 -19.7336 -19.7309 -19.7308 -19.7294 -19.7293 -19.5619 -19.5619 -19.5591 -19.5591 -19.5538 -19.5538 -19.5481 -19.5481 -19.5456 -19.5455 -19.5442 -19.5441 -9.5713 -9.5713 -8.2371 -8.2371 -8.1358 -8.1347 -8.0222 -8.0211 -4.2004 -4.2003 -0.4986 -0.4928 0.0063 0.0164 0.4520 0.4538 1.5170 1.5228 1.6125 1.6183 2.1407 2.1862 2.3080 2.3440 2.6214 2.7161 2.8379 2.8388 2.9291 2.9419 3.2460 3.2533 5.4133 5.4139 6.7421 6.7601 7.1044 7.1425 7.5830 7.6111 8.8438 8.8564 8.9372 8.9479 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 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 0.4950 0.6124 ( 13175 PWs) bands (ev): -47.6908 -47.6908 -47.6906 -47.6906 -47.6906 -47.6906 -19.7320 -19.7320 -19.7320 -19.7319 -19.7296 -19.7296 -19.5610 -19.5610 -19.5570 -19.5570 -19.5568 -19.5567 -19.5470 -19.5470 -19.5461 -19.5461 -19.5448 -19.5448 -9.5849 -9.5849 -8.1988 -8.1988 -8.0976 -8.0976 -8.0798 -8.0797 -4.1797 -4.1797 -0.3768 -0.3768 -0.2573 -0.2516 0.2628 0.2628 1.9107 1.9107 2.0359 2.0748 2.0748 2.1022 2.4318 2.4318 2.4917 2.4917 2.6009 2.6378 2.9456 2.9456 3.0298 3.0647 5.3574 5.3574 6.6705 6.6705 7.1768 7.1768 7.2954 7.3099 8.9954 8.9954 9.0818 9.1410 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 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 0.4950-0.1225 ( 13213 PWs) bands (ev): -47.6910 -47.6910 -47.6908 -47.6908 -47.6903 -47.6903 -19.7346 -19.7346 -19.7309 -19.7309 -19.7287 -19.7286 -19.5634 -19.5634 -19.5598 -19.5598 -19.5520 -19.5519 -19.5491 -19.5491 -19.5449 -19.5449 -19.5435 -19.5435 -9.5527 -9.5527 -8.2246 -8.2229 -8.1412 -8.1381 -8.0640 -8.0612 -4.2186 -4.2183 -0.2842 -0.2681 0.0693 0.0910 0.5112 0.5417 1.1462 1.1632 1.2493 1.2808 2.1185 2.1473 2.2942 2.3458 2.6000 2.6628 2.9746 3.0376 3.1230 3.1914 3.4706 3.4860 5.4818 5.4899 6.8718 6.9999 7.0642 7.1562 7.5207 7.5876 8.5086 8.5213 8.6313 8.6562 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 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 = 0.2000-0.3536-0.1225 ( 13160 PWs) bands (ev): -47.6910 -47.6910 -47.6906 -47.6906 -47.6904 -47.6904 -19.7338 -19.7337 -19.7322 -19.7321 -19.7279 -19.7279 -19.5640 -19.5640 -19.5572 -19.5571 -19.5542 -19.5541 -19.5476 -19.5475 -19.5459 -19.5458 -19.5435 -19.5435 -9.6402 -9.6401 -8.1780 -8.1765 -8.0803 -8.0800 -8.0130 -8.0118 -4.2113 -4.2111 -0.5272 -0.5198 -0.2803 -0.2740 0.3353 0.3502 1.5664 1.5859 1.7491 1.7727 2.1164 2.2132 2.2939 2.2955 2.5050 2.5670 2.8403 2.8732 3.1600 3.1840 3.2949 3.3321 5.6054 5.6066 6.7831 6.8042 7.5659 7.5826 7.8009 7.8048 8.2687 8.2703 8.5796 8.5964 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 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 = 0.2000-0.3536 0.3674 ( 13213 PWs) bands (ev): -47.6910 -47.6910 -47.6908 -47.6908 -47.6903 -47.6903 -19.7346 -19.7346 -19.7309 -19.7309 -19.7287 -19.7286 -19.5634 -19.5634 -19.5598 -19.5598 -19.5520 -19.5519 -19.5491 -19.5491 -19.5449 -19.5449 -19.5435 -19.5435 -9.5527 -9.5527 -8.2246 -8.2229 -8.1412 -8.1381 -8.0640 -8.0612 -4.2186 -4.2183 -0.2842 -0.2681 0.0693 0.0910 0.5112 0.5417 1.1462 1.1632 1.2493 1.2808 2.1185 2.1473 2.2942 2.3458 2.6000 2.6628 2.9746 3.0376 3.1230 3.1914 3.4706 3.4860 5.4818 5.4899 6.8718 6.9999 7.0642 7.1562 7.5207 7.5876 8.5086 8.5213 8.6313 8.6562 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 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 = 0.2000-0.3536-0.6124 ( 13210 PWs) bands (ev): -47.6909 -47.6909 -47.6909 -47.6909 -47.6902 -47.6902 -19.7349 -19.7349 -19.7298 -19.7297 -19.7297 -19.7296 -19.5620 -19.5620 -19.5620 -19.5619 -19.5510 -19.5510 -19.5497 -19.5497 -19.5441 -19.5441 -19.5439 -19.5438 -9.4917 -9.4917 -8.2315 -8.2315 -8.2095 -8.2094 -8.0903 -8.0903 -4.2138 -4.2138 -0.0829 -0.0829 0.3983 0.3983 0.4805 0.4866 1.0259 1.0259 1.1070 1.1169 2.0239 2.0239 2.1978 2.2251 2.4561 2.4561 3.1830 3.1830 3.3112 3.3689 3.5388 3.5388 5.2669 5.2669 6.9227 6.9227 7.1175 7.1420 7.1420 7.1685 9.0415 9.0415 9.0665 9.0871 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 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 = 0.2000-0.1414 0.0000 ( 13182 PWs) bands (ev): -47.6912 -47.6912 -47.6905 -47.6905 -47.6904 -47.6904 -19.7340 -19.7339 -19.7333 -19.7332 -19.7267 -19.7267 -19.5658 -19.5658 -19.5558 -19.5557 -19.5547 -19.5546 -19.5468 -19.5468 -19.5461 -19.5461 -19.5428 -19.5428 -9.7371 -9.7371 -8.0744 -8.0711 -8.0292 -8.0256 -7.9856 -7.9854 -4.2151 -4.2150 -0.6157 -0.6147 -0.4075 -0.4059 -0.1908 -0.1785 1.7185 1.7559 1.8489 1.9021 2.1015 2.1418 2.4250 2.4338 2.6800 2.7309 3.0504 3.0554 3.1025 3.1842 3.3120 3.3156 5.6437 5.6470 7.0987 7.1194 7.6114 7.6282 8.0084 8.0086 8.2112 8.2539 8.4309 8.4587 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 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 = 0.2000-0.1414 0.2449 ( 13199 PWs) bands (ev): -47.6911 -47.6911 -47.6906 -47.6906 -47.6903 -47.6903 -19.7344 -19.7344 -19.7324 -19.7324 -19.7273 -19.7273 -19.5652 -19.5652 -19.5574 -19.5574 -19.5533 -19.5533 -19.5479 -19.5479 -19.5455 -19.5455 -19.5430 -19.5430 -9.6735 -9.6735 -8.0906 -8.0906 -8.0642 -8.0642 -8.0537 -8.0537 -4.2229 -4.2229 -0.3489 -0.3489 -0.2168 -0.2168 -0.1473 -0.1473 1.3352 1.3352 1.8529 1.8529 2.2177 2.2177 2.3381 2.3381 2.7885 2.7885 2.9612 2.9612 3.1482 3.1482 3.3461 3.3461 5.6690 5.6690 7.3151 7.3151 7.5476 7.5476 7.7229 7.7229 7.7625 7.7625 8.3630 8.3630 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 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 = 0.2000-0.1414 0.4899 ( 13213 PWs) bands (ev): -47.6910 -47.6910 -47.6908 -47.6908 -47.6903 -47.6903 -19.7346 -19.7346 -19.7309 -19.7309 -19.7287 -19.7286 -19.5634 -19.5634 -19.5598 -19.5598 -19.5520 -19.5519 -19.5491 -19.5491 -19.5449 -19.5449 -19.5435 -19.5435 -9.5527 -9.5527 -8.2246 -8.2229 -8.1412 -8.1381 -8.0640 -8.0612 -4.2186 -4.2183 -0.2842 -0.2681 0.0693 0.0910 0.5112 0.5417 1.1462 1.1632 1.2493 1.2808 2.1185 2.1473 2.2942 2.3458 2.6000 2.6628 2.9746 3.0376 3.1230 3.1914 3.4706 3.4860 5.4818 5.4899 6.8718 6.9999 7.0642 7.1562 7.5207 7.5876 8.5086 8.5213 8.6313 8.6562 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 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 0.1414 0.2449 ( 13168 PWs) bands (ev): -47.6910 -47.6910 -47.6906 -47.6906 -47.6904 -47.6904 -19.7338 -19.7337 -19.7317 -19.7316 -19.7284 -19.7283 -19.5634 -19.5634 -19.5576 -19.5576 -19.5541 -19.5540 -19.5477 -19.5477 -19.5461 -19.5460 -19.5435 -19.5435 -9.6135 -9.6135 -8.2328 -8.2311 -8.0918 -8.0900 -7.9924 -7.9924 -4.2124 -4.2122 -0.6379 -0.6359 -0.0782 -0.0735 0.5240 0.5549 1.5720 1.6149 1.6597 1.6761 1.9425 1.9982 2.2567 2.3106 2.5988 2.6838 2.7432 2.8092 3.1348 3.1962 3.2459 3.2610 5.6359 5.6371 6.8162 6.8598 7.1455 7.1985 8.0166 8.0396 8.4479 8.4498 8.6678 8.7037 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 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 0.1414 0.4899 ( 13196 PWs) bands (ev): -47.6909 -47.6909 -47.6908 -47.6908 -47.6904 -47.6904 -19.7336 -19.7336 -19.7309 -19.7308 -19.7294 -19.7293 -19.5619 -19.5619 -19.5591 -19.5591 -19.5538 -19.5538 -19.5481 -19.5481 -19.5456 -19.5455 -19.5442 -19.5441 -9.5713 -9.5713 -8.2371 -8.2371 -8.1358 -8.1347 -8.0222 -8.0211 -4.2004 -4.2003 -0.4986 -0.4928 0.0063 0.0164 0.4520 0.4538 1.5170 1.5228 1.6125 1.6183 2.1407 2.1862 2.3080 2.3440 2.6214 2.7161 2.8379 2.8388 2.9291 2.9419 3.2460 3.2533 5.4133 5.4139 6.7421 6.7601 7.1044 7.1425 7.5830 7.6111 8.8438 8.8564 8.9372 8.9479 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 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 0.1414-0.0000 ( 13160 PWs) bands (ev): -47.6910 -47.6910 -47.6906 -47.6906 -47.6904 -47.6904 -19.7338 -19.7337 -19.7322 -19.7321 -19.7279 -19.7279 -19.5640 -19.5640 -19.5572 -19.5571 -19.5542 -19.5541 -19.5476 -19.5475 -19.5459 -19.5458 -19.5435 -19.5435 -9.6402 -9.6401 -8.1780 -8.1765 -8.0803 -8.0800 -8.0130 -8.0118 -4.2113 -4.2111 -0.5272 -0.5198 -0.2803 -0.2740 0.3353 0.3502 1.5664 1.5859 1.7491 1.7727 2.1164 2.2132 2.2939 2.2955 2.5050 2.5670 2.8403 2.8732 3.1600 3.1840 3.2949 3.3321 5.6054 5.6066 6.7831 6.8042 7.5659 7.5826 7.8009 7.8048 8.2687 8.2703 8.5796 8.5964 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 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 0.3536 0.3674 ( 13196 PWs) bands (ev): -47.6909 -47.6909 -47.6908 -47.6908 -47.6904 -47.6904 -19.7336 -19.7336 -19.7309 -19.7308 -19.7294 -19.7293 -19.5619 -19.5619 -19.5591 -19.5591 -19.5538 -19.5538 -19.5481 -19.5481 -19.5456 -19.5455 -19.5442 -19.5441 -9.5713 -9.5713 -8.2371 -8.2371 -8.1358 -8.1347 -8.0222 -8.0211 -4.2004 -4.2003 -0.4986 -0.4928 0.0063 0.0164 0.4520 0.4538 1.5170 1.5228 1.6125 1.6183 2.1407 2.1862 2.3080 2.3440 2.6214 2.7161 2.8379 2.8388 2.9291 2.9419 3.2460 3.2533 5.4133 5.4139 6.7421 6.7601 7.1044 7.1425 7.5830 7.6111 8.8438 8.8564 8.9372 8.9479 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 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 0.3536 0.6124 ( 13175 PWs) bands (ev): -47.6908 -47.6908 -47.6906 -47.6906 -47.6906 -47.6906 -19.7320 -19.7320 -19.7320 -19.7319 -19.7296 -19.7296 -19.5610 -19.5610 -19.5570 -19.5570 -19.5568 -19.5567 -19.5470 -19.5470 -19.5461 -19.5461 -19.5448 -19.5448 -9.5849 -9.5849 -8.1988 -8.1988 -8.0976 -8.0976 -8.0798 -8.0797 -4.1797 -4.1797 -0.3768 -0.3768 -0.2573 -0.2516 0.2628 0.2628 1.9107 1.9107 2.0359 2.0748 2.0748 2.1022 2.4318 2.4318 2.4917 2.4917 2.6009 2.6378 2.9456 2.9456 3.0298 3.0647 5.3574 5.3574 6.6705 6.6705 7.1768 7.1768 7.2954 7.3099 8.9954 8.9959 9.1405 9.1410 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 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 0.3536-0.1225 ( 13213 PWs) bands (ev): -47.6910 -47.6910 -47.6908 -47.6908 -47.6903 -47.6903 -19.7346 -19.7346 -19.7309 -19.7309 -19.7287 -19.7286 -19.5634 -19.5634 -19.5598 -19.5598 -19.5520 -19.5519 -19.5491 -19.5491 -19.5449 -19.5449 -19.5435 -19.5435 -9.5527 -9.5527 -8.2246 -8.2229 -8.1412 -8.1381 -8.0640 -8.0612 -4.2186 -4.2183 -0.2842 -0.2681 0.0693 0.0910 0.5112 0.5417 1.1462 1.1632 1.2493 1.2808 2.1185 2.1473 2.2942 2.3458 2.6000 2.6628 2.9746 3.0376 3.1230 3.1914 3.4706 3.4860 5.4818 5.4899 6.8718 6.9999 7.0642 7.1562 7.5207 7.5876 8.5086 8.5213 8.6313 8.6562 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 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 0.5657 0.4899 ( 13196 PWs) bands (ev): -47.6909 -47.6909 -47.6908 -47.6908 -47.6904 -47.6904 -19.7336 -19.7336 -19.7309 -19.7308 -19.7294 -19.7293 -19.5619 -19.5619 -19.5591 -19.5591 -19.5538 -19.5538 -19.5481 -19.5481 -19.5456 -19.5455 -19.5442 -19.5441 -9.5713 -9.5713 -8.2371 -8.2371 -8.1358 -8.1347 -8.0222 -8.0211 -4.2004 -4.2003 -0.4986 -0.4928 0.0063 0.0164 0.4520 0.4538 1.5170 1.5228 1.6125 1.6183 2.1407 2.1862 2.3080 2.3440 2.6214 2.7161 2.8379 2.8388 2.9291 2.9419 3.2460 3.2533 5.4133 5.4139 6.7421 6.7601 7.1044 7.1425 7.5830 7.6111 8.8438 8.8564 8.9372 8.9479 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 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 0.5657 0.9798 ( 13210 PWs) bands (ev): -47.6909 -47.6909 -47.6909 -47.6909 -47.6902 -47.6902 -19.7349 -19.7349 -19.7298 -19.7297 -19.7297 -19.7296 -19.5620 -19.5620 -19.5620 -19.5619 -19.5510 -19.5510 -19.5497 -19.5497 -19.5441 -19.5441 -19.5439 -19.5438 -9.4917 -9.4917 -8.2315 -8.2315 -8.2095 -8.2094 -8.0903 -8.0903 -4.2138 -4.2138 -0.0829 -0.0829 0.3983 0.3983 0.4805 0.4866 1.0259 1.0259 1.1070 1.1169 2.0239 2.0239 2.1978 2.2251 2.4561 2.4561 3.1830 3.1830 3.3112 3.3689 3.5388 3.5388 5.2669 5.2669 6.9227 6.9227 7.1175 7.1420 7.1420 7.1685 9.0415 9.0415 9.0665 9.0871 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 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 0.5657-0.0000 ( 13190 PWs) bands (ev): -47.6910 -47.6910 -47.6909 -47.6909 -47.6902 -47.6902 -19.7354 -19.7354 -19.7299 -19.7299 -19.7292 -19.7292 -19.5631 -19.5631 -19.5620 -19.5620 -19.5503 -19.5503 -19.5498 -19.5498 -19.5438 -19.5438 -19.5433 -19.5433 -9.4369 -9.4369 -8.2286 -8.2286 -8.1996 -8.1996 -8.1953 -8.1953 -4.2129 -4.2129 0.3513 0.3513 0.5114 0.5114 0.5676 0.5676 0.8279 0.8279 0.8807 0.8807 1.8812 1.8812 2.1093 2.1093 2.1398 2.1398 3.4089 3.4089 3.5927 3.5927 3.6972 3.6972 5.0984 5.0984 6.9020 6.9020 7.0952 7.0952 7.1257 7.1257 9.0010 9.0010 9.1691 9.1692 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 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 = 0.4000-0.2828 0.0000 ( 13168 PWs) bands (ev): -47.6910 -47.6910 -47.6906 -47.6906 -47.6904 -47.6904 -19.7338 -19.7337 -19.7317 -19.7316 -19.7284 -19.7283 -19.5634 -19.5634 -19.5576 -19.5576 -19.5541 -19.5540 -19.5477 -19.5477 -19.5461 -19.5460 -19.5435 -19.5435 -9.6135 -9.6135 -8.2328 -8.2311 -8.0918 -8.0900 -7.9924 -7.9924 -4.2124 -4.2122 -0.6379 -0.6359 -0.0782 -0.0735 0.5240 0.5549 1.5720 1.6149 1.6597 1.6761 1.9425 1.9982 2.2567 2.3106 2.5988 2.6838 2.7432 2.8092 3.1348 3.1962 3.2459 3.2610 5.6359 5.6371 6.8162 6.8598 7.1455 7.1986 8.0166 8.0396 8.4479 8.4498 8.6678 8.7037 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 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 = 0.4000-0.2828 0.2449 ( 13213 PWs) bands (ev): -47.6910 -47.6910 -47.6908 -47.6908 -47.6903 -47.6903 -19.7346 -19.7346 -19.7309 -19.7309 -19.7287 -19.7286 -19.5634 -19.5634 -19.5598 -19.5598 -19.5520 -19.5519 -19.5491 -19.5491 -19.5449 -19.5449 -19.5435 -19.5435 -9.5527 -9.5527 -8.2246 -8.2229 -8.1412 -8.1381 -8.0640 -8.0612 -4.2186 -4.2183 -0.2842 -0.2681 0.0693 0.0910 0.5112 0.5417 1.1462 1.1632 1.2493 1.2808 2.1185 2.1473 2.2942 2.3458 2.6000 2.6628 2.9746 3.0376 3.1230 3.1914 3.4706 3.4860 5.4818 5.4899 6.8718 6.9999 7.0642 7.1562 7.5207 7.5876 8.5086 8.5213 8.6313 8.6562 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 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 = 0.4000-0.2828 0.4899 ( 13190 PWs) bands (ev): -47.6910 -47.6910 -47.6909 -47.6909 -47.6902 -47.6902 -19.7354 -19.7354 -19.7299 -19.7299 -19.7292 -19.7292 -19.5631 -19.5631 -19.5620 -19.5620 -19.5503 -19.5503 -19.5498 -19.5498 -19.5438 -19.5438 -19.5433 -19.5433 -9.4369 -9.4369 -8.2286 -8.2286 -8.1996 -8.1996 -8.1953 -8.1953 -4.2129 -4.2129 0.3513 0.3513 0.5114 0.5114 0.5676 0.5676 0.8279 0.8279 0.8807 0.8807 1.8812 1.8812 2.1093 2.1093 2.1398 2.1398 3.4089 3.4089 3.5927 3.5927 3.6972 3.6972 5.0984 5.0984 6.9020 6.9020 7.0952 7.0952 7.1257 7.1257 9.0010 9.0010 9.1691 9.1692 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 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 = 0.4000-0.0707 0.1225 ( 13160 PWs) bands (ev): -47.6910 -47.6910 -47.6906 -47.6906 -47.6904 -47.6904 -19.7338 -19.7337 -19.7322 -19.7321 -19.7279 -19.7279 -19.5640 -19.5640 -19.5572 -19.5571 -19.5542 -19.5541 -19.5476 -19.5475 -19.5459 -19.5458 -19.5435 -19.5435 -9.6402 -9.6401 -8.1780 -8.1765 -8.0803 -8.0800 -8.0130 -8.0118 -4.2113 -4.2111 -0.5272 -0.5198 -0.2803 -0.2740 0.3353 0.3502 1.5664 1.5859 1.7491 1.7727 2.1164 2.2132 2.2939 2.2955 2.5050 2.5670 2.8403 2.8732 3.1600 3.1840 3.2949 3.3321 5.6054 5.6066 6.7831 6.8042 7.5659 7.5826 7.8009 7.8048 8.2687 8.2703 8.5796 8.5964 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 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 = 0.4000-0.0707 0.3674 ( 13213 PWs) bands (ev): -47.6910 -47.6910 -47.6908 -47.6908 -47.6903 -47.6903 -19.7346 -19.7346 -19.7309 -19.7309 -19.7287 -19.7286 -19.5634 -19.5634 -19.5598 -19.5598 -19.5520 -19.5519 -19.5491 -19.5491 -19.5449 -19.5449 -19.5435 -19.5435 -9.5527 -9.5527 -8.2246 -8.2229 -8.1412 -8.1381 -8.0640 -8.0612 -4.2186 -4.2183 -0.2842 -0.2681 0.0693 0.0910 0.5112 0.5417 1.1462 1.1632 1.2493 1.2808 2.1185 2.1473 2.2942 2.3458 2.6000 2.6628 2.9746 3.0376 3.1230 3.1914 3.4706 3.4860 5.4818 5.4899 6.8718 6.9999 7.0642 7.1562 7.5207 7.5876 8.5086 8.5213 8.6313 8.6562 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 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 = 0.4000-0.0707 0.6124 ( 13210 PWs) bands (ev): -47.6909 -47.6909 -47.6909 -47.6909 -47.6902 -47.6902 -19.7349 -19.7349 -19.7298 -19.7297 -19.7297 -19.7296 -19.5620 -19.5620 -19.5620 -19.5619 -19.5510 -19.5510 -19.5497 -19.5497 -19.5441 -19.5441 -19.5439 -19.5438 -9.4917 -9.4917 -8.2315 -8.2315 -8.2095 -8.2094 -8.0903 -8.0903 -4.2138 -4.2138 -0.0829 -0.0829 0.3983 0.3983 0.4805 0.4866 1.0259 1.0259 1.1070 1.1169 2.0239 2.0239 2.1978 2.2251 2.4561 2.4561 3.1830 3.1830 3.3112 3.3689 3.5388 3.5388 5.2669 5.2669 6.9227 6.9227 7.1175 7.1420 7.1420 7.1685 9.0415 9.0415 9.0665 9.0871 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 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 4.7499 ev ! total energy = -387.95244639 Ry Harris-Foulkes estimate = -387.95244638 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -254.71733583 Ry hartree contribution = 144.18995845 Ry xc contribution = -73.29915219 Ry ewald contribution = -204.12591682 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na3SbSe4.save init_run : 15.79s CPU 31.46s WALL ( 1 calls) electrons : 245.35s CPU 256.27s WALL ( 1 calls) Called by init_run: wfcinit : 6.58s CPU 8.15s WALL ( 1 calls) potinit : 0.34s CPU 1.82s WALL ( 1 calls) Called by electrons: c_bands : 211.26s CPU 219.06s WALL ( 10 calls) sum_band : 31.77s CPU 33.19s WALL ( 10 calls) v_of_rho : 0.26s CPU 1.22s WALL ( 10 calls) v_h : 0.02s CPU 0.03s WALL ( 10 calls) v_xc : 0.23s CPU 0.83s WALL ( 10 calls) newd : 1.62s CPU 1.91s WALL ( 10 calls) mix_rho : 0.31s CPU 1.30s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.66s WALL ( 819 calls) cegterg : 205.59s CPU 213.16s WALL ( 390 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.83s WALL ( 390 calls) addusdens : 0.84s CPU 0.84s WALL ( 10 calls) Called by *egterg: h_psi : 127.86s CPU 131.39s WALL ( 1705 calls) s_psi : 6.44s CPU 6.68s WALL ( 1705 calls) g_psi : 0.34s CPU 0.33s WALL ( 1276 calls) cdiaghg : 37.84s CPU 39.34s WALL ( 1627 calls) cegterg:over : 16.27s CPU 16.10s WALL ( 1276 calls) cegterg:upda : 5.67s CPU 6.08s WALL ( 1276 calls) cegterg:last : 2.86s CPU 2.99s WALL ( 390 calls) Called by h_psi: h_psi:vloc : 111.98s CPU 114.55s WALL ( 1705 calls) h_psi:vnl : 15.44s CPU 16.28s WALL ( 1705 calls) add_vuspsi : 5.33s CPU 5.92s WALL ( 1705 calls) General routines calbec : 14.01s CPU 14.12s WALL ( 2095 calls) fft : 1.09s CPU 1.92s WALL ( 304 calls) ffts : 0.13s CPU 0.27s WALL ( 80 calls) fftw : 127.21s CPU 129.91s WALL ( 325240 calls) interpolate : 0.25s CPU 0.40s WALL ( 80 calls) Parallel routines fft_scatter : 62.58s CPU 63.29s WALL ( 325624 calls) PWSCF : 4m35.84s CPU 5m43.37s WALL This run was terminated on: 0:35: 5 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=