Program PWSCF v.5.4.0 starts on 22Mar2017 at 7:18:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 23 6 2671 1617 232 Max 34 24 7 2678 1639 245 Sum 2335 1663 451 192551 117303 16969 bravais-lattice index = 14 lattice parameter (alat) = 11.2231 a.u. unit-cell volume = 2611.9489 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 166.00 number of Kohn-Sham states= 200 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 11.223083 celldm(2)= 1.000000 celldm(3)= 2.133524 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.133524 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.468708 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Nb 13.00 92.90640 Nb( 1.00) Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1562360), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1562360), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1562360), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1562360), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1562360), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1562360), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1562360), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 192551 G-vectors FFT dimensions: ( 60, 60, 125) Smooth grid: 117303 G-vectors FFT dimensions: ( 50, 50, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 428, 200) NL pseudopotentials 1.44 Mb ( 214, 440) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2677) G-vector shells 0.01 Mb ( 1280) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.22 Mb ( 428, 800) Each subspace H/S matrix 0.27 Mb ( 133, 133) Each matrix 2.69 Mb ( 440, 2, 200) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 165.99008, renormalised to 166.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.0 secs total energy = -1081.47855025 Ry Harris-Foulkes estimate = -1081.89524358 Ry estimated scf accuracy < 0.65524518 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 4.8 total cpu time spent up to now is 64.8 secs total energy = -1080.48257938 Ry Harris-Foulkes estimate = -1082.46356442 Ry estimated scf accuracy < 11.07728276 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 5.9 total cpu time spent up to now is 92.4 secs total energy = -1080.78820814 Ry Harris-Foulkes estimate = -1082.52599649 Ry estimated scf accuracy < 20.23294105 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 4.4 total cpu time spent up to now is 115.7 secs total energy = -1081.70762081 Ry Harris-Foulkes estimate = -1081.79255993 Ry estimated scf accuracy < 0.33431777 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.2 total cpu time spent up to now is 130.4 secs total energy = -1081.73627553 Ry Harris-Foulkes estimate = -1081.76217887 Ry estimated scf accuracy < 0.09656177 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-05, avg # of iterations = 2.8 total cpu time spent up to now is 145.4 secs total energy = -1081.74794206 Ry Harris-Foulkes estimate = -1081.75435570 Ry estimated scf accuracy < 0.02395382 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 6.3 total cpu time spent up to now is 168.8 secs total energy = -1081.74385962 Ry Harris-Foulkes estimate = -1081.75781522 Ry estimated scf accuracy < 0.12253720 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 6.8 total cpu time spent up to now is 190.0 secs total energy = -1081.75144705 Ry Harris-Foulkes estimate = -1081.75200824 Ry estimated scf accuracy < 0.00502560 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 2.8 total cpu time spent up to now is 204.4 secs total energy = -1081.75173038 Ry Harris-Foulkes estimate = -1081.75176888 Ry estimated scf accuracy < 0.00011300 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-08, avg # of iterations = 5.6 total cpu time spent up to now is 226.3 secs total energy = -1081.75174149 Ry Harris-Foulkes estimate = -1081.75176979 Ry estimated scf accuracy < 0.00007345 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 243.5 secs total energy = -1081.75175178 Ry Harris-Foulkes estimate = -1081.75176839 Ry estimated scf accuracy < 0.00007239 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 2.4 total cpu time spent up to now is 257.2 secs total energy = -1081.75175910 Ry Harris-Foulkes estimate = -1081.75176034 Ry estimated scf accuracy < 0.00000281 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 3.9 total cpu time spent up to now is 277.0 secs total energy = -1081.75176009 Ry Harris-Foulkes estimate = -1081.75176047 Ry estimated scf accuracy < 0.00000234 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 2.2 total cpu time spent up to now is 291.1 secs total energy = -1081.75176024 Ry Harris-Foulkes estimate = -1081.75176045 Ry estimated scf accuracy < 0.00000224 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 1.0 total cpu time spent up to now is 303.8 secs total energy = -1081.75176034 Ry Harris-Foulkes estimate = -1081.75176034 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-12, avg # of iterations = 4.2 total cpu time spent up to now is 326.6 secs total energy = -1081.75176034 Ry Harris-Foulkes estimate = -1081.75176035 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-12, avg # of iterations = 3.0 total cpu time spent up to now is 343.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14669 PWs) bands (ev): -44.1324 -44.1324 -44.1322 -44.1322 -44.1121 -44.1121 -44.1118 -44.1118 -44.0471 -44.0471 -44.0470 -44.0470 -21.7510 -21.7510 -21.7509 -21.7509 -21.7132 -21.7132 -21.7131 -21.7131 -21.6264 -21.6264 -21.6263 -21.6263 -19.6925 -19.6925 -19.6924 -19.6924 -19.6530 -19.6530 -19.6529 -19.6529 -19.6350 -19.6350 -19.6348 -19.6348 -19.6301 -19.6301 -19.6300 -19.6300 -19.5822 -19.5822 -19.5820 -19.5820 -19.4363 -19.4363 -19.4363 -19.4363 -3.8102 -3.8102 -3.3497 -3.3497 -2.9678 -2.9678 -2.3075 -2.3075 -1.9266 -1.9266 -1.9134 -1.9134 -1.8827 -1.8827 -1.8693 -1.8693 -1.8229 -1.8229 -1.8197 -1.8197 -1.8084 -1.8084 -1.8050 -1.8050 4.2645 4.2645 5.3769 5.3769 5.4900 5.4900 5.5106 5.5106 5.6261 5.6261 5.6420 5.6420 5.7495 5.7495 5.8501 5.8501 6.1545 6.1545 6.1614 6.1614 6.1948 6.1948 6.2502 6.2502 6.3106 6.3106 6.3904 6.3904 6.7344 6.7344 6.7732 6.7732 6.8814 6.8814 6.9752 6.9752 7.0616 7.0616 7.0854 7.0854 7.3018 7.3018 7.7730 7.7730 7.8271 7.8271 7.8439 7.8439 7.9739 7.9739 8.1138 8.1138 8.1398 8.1398 8.6272 8.6272 8.6382 8.6382 8.7029 8.7029 8.7204 8.7204 9.1209 9.1209 9.3052 9.3052 9.3819 9.3819 9.5910 9.5910 9.5985 9.5985 10.1782 10.1782 10.3163 10.3163 10.3344 10.3344 10.3360 10.3360 10.3487 10.3487 10.6528 10.6528 10.8772 10.8772 10.8834 10.8834 10.9494 10.9494 10.9584 10.9584 11.2539 11.2539 11.3745 11.3745 11.5828 11.5828 11.6744 11.6744 11.8018 11.8018 11.8626 11.8626 12.6674 12.6674 12.6908 12.6908 12.7116 12.7116 12.7135 12.7135 13.4186 13.4186 13.4430 13.4430 13.5075 13.5075 13.5505 13.5505 13.6000 13.6000 13.6481 13.6481 13.7881 13.7881 13.8508 13.8508 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1562 ( 14753 PWs) bands (ev): -44.1327 -44.1327 -44.1325 -44.1325 -44.1122 -44.1122 -44.1120 -44.1120 -44.0473 -44.0473 -44.0472 -44.0472 -21.7510 -21.7510 -21.7509 -21.7509 -21.7132 -21.7132 -21.7132 -21.7132 -21.6264 -21.6264 -21.6263 -21.6263 -19.6925 -19.6925 -19.6924 -19.6924 -19.6530 -19.6530 -19.6529 -19.6529 -19.6350 -19.6350 -19.6348 -19.6348 -19.6300 -19.6300 -19.6300 -19.6300 -19.5822 -19.5822 -19.5821 -19.5821 -19.4363 -19.4363 -19.4363 -19.4363 -3.7376 -3.7376 -3.5375 -3.5375 -2.7327 -2.7327 -2.4329 -2.4329 -1.9301 -1.9244 -1.9162 -1.9083 -1.8860 -1.8807 -1.8723 -1.8628 -1.8287 -1.8269 -1.8202 -1.8168 -1.8106 -1.8070 -1.8042 -1.8010 4.5169 4.5190 5.1383 5.1548 5.4715 5.4778 5.4816 5.4872 5.5764 5.5936 5.5984 5.6053 5.6091 5.6175 5.6752 5.7815 5.9778 6.1465 6.1670 6.2453 6.2534 6.2572 6.3001 6.3183 6.3245 6.3251 6.4050 6.4106 6.6016 6.6441 6.7827 6.8002 6.8354 6.8780 7.0731 7.1035 7.1127 7.1716 7.3356 7.4294 7.5663 7.5867 7.6430 7.6601 7.7890 7.8157 7.8311 7.8318 7.8558 7.8628 8.1628 8.1888 8.2904 8.3305 8.5970 8.6267 8.6431 8.6728 8.6956 8.7004 8.7313 8.7385 8.9627 8.9653 9.1492 9.2415 9.2981 9.3358 9.3483 9.4332 9.5020 9.5579 10.3133 10.3181 10.3220 10.3241 10.3265 10.3332 10.3366 10.3377 10.4125 10.4157 10.5853 10.5871 10.8739 10.8768 10.8788 10.8808 10.9240 10.9397 10.9637 10.9670 11.2206 11.3461 11.4942 11.5734 11.6004 11.6421 11.6444 11.6711 11.6820 11.6926 11.8984 11.9628 12.6760 12.6811 12.6828 12.6974 12.7054 12.7108 12.7148 12.7200 13.2905 13.2928 13.3751 13.4029 13.4275 13.4649 13.4744 13.4978 13.5476 13.5535 13.6416 13.6565 13.6717 13.7582 13.7679 13.8168 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 14691 PWs) bands (ev): -44.1304 -44.1304 -44.1303 -44.1303 -44.1136 -44.1136 -44.1135 -44.1135 -44.0478 -44.0478 -44.0477 -44.0477 -21.7462 -21.7461 -21.7451 -21.7450 -21.7126 -21.7126 -21.7110 -21.7109 -21.6337 -21.6337 -21.6333 -21.6333 -19.6976 -19.6975 -19.6897 -19.6896 -19.6758 -19.6757 -19.6687 -19.6686 -19.6286 -19.6284 -19.6270 -19.6269 -19.6021 -19.6021 -19.6003 -19.6003 -19.5758 -19.5758 -19.5747 -19.5747 -19.4595 -19.4595 -19.4582 -19.4582 -3.6485 -3.6485 -3.2009 -3.2009 -2.8760 -2.8759 -2.2523 -2.2522 -2.1102 -2.1101 -2.0211 -2.0211 -1.9717 -1.9712 -1.9617 -1.9614 -1.9373 -1.9372 -1.9068 -1.9067 -1.8156 -1.8154 -1.8110 -1.8109 4.4428 4.4444 5.0799 5.0941 5.3403 5.3735 5.4073 5.4130 5.5827 5.5997 5.6928 5.6962 5.7241 5.7273 5.8129 5.8184 5.8344 5.8425 6.0729 6.0741 6.3871 6.3936 6.6302 6.6348 6.6716 6.6827 6.7879 6.7917 6.8486 6.8675 6.9510 6.9902 7.1980 7.2008 7.2266 7.2391 7.2800 7.2932 7.3182 7.3302 7.4353 7.4538 7.6175 7.6257 7.7897 7.8040 7.9985 8.0046 8.0624 8.0630 8.0834 8.1299 8.1902 8.2038 8.3014 8.3645 8.5433 8.5545 8.6933 8.7377 8.8044 8.8270 8.8654 8.9018 9.0094 9.0170 9.0441 9.0580 9.2011 9.2049 9.6801 9.7049 9.8578 9.8794 10.2563 10.2580 10.2713 10.2852 10.3032 10.3331 10.3495 10.3639 10.6092 10.6395 10.6550 10.6710 10.6905 10.7129 10.8916 10.8961 10.9722 10.9903 11.0698 11.0861 11.2411 11.2485 11.5372 11.5414 11.6465 11.6466 11.7618 11.7675 11.8420 11.8496 12.7928 12.7968 12.9444 12.9631 13.0144 13.0298 13.1218 13.1236 13.2272 13.2298 13.2314 13.2341 13.3110 13.3362 13.3684 13.3929 13.6202 13.6205 13.6811 13.6861 13.7790 13.7819 13.7910 13.7955 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9930 0.0016 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1562 ( 14679 PWs) bands (ev): -44.1304 -44.1304 -44.1302 -44.1302 -44.1135 -44.1135 -44.1134 -44.1134 -44.0478 -44.0478 -44.0476 -44.0476 -21.7462 -21.7461 -21.7451 -21.7450 -21.7126 -21.7125 -21.7110 -21.7109 -21.6337 -21.6337 -21.6333 -21.6333 -19.6976 -19.6975 -19.6897 -19.6896 -19.6758 -19.6757 -19.6687 -19.6686 -19.6285 -19.6284 -19.6270 -19.6269 -19.6021 -19.6021 -19.6003 -19.6003 -19.5758 -19.5758 -19.5747 -19.5747 -19.4595 -19.4595 -19.4582 -19.4582 -3.5791 -3.5791 -3.3869 -3.3869 -2.6483 -2.6482 -2.3683 -2.3682 -2.0941 -2.0940 -2.0354 -2.0351 -2.0129 -2.0127 -1.9686 -1.9686 -1.8916 -1.8909 -1.8693 -1.8687 -1.8349 -1.8345 -1.8287 -1.8282 4.6640 4.6680 5.0484 5.0719 5.3112 5.3473 5.4498 5.4699 5.4823 5.4948 5.6110 5.6298 5.6484 5.6569 5.7104 5.7275 5.7674 5.7803 5.8208 5.8249 6.4606 6.4636 6.5632 6.5728 6.6987 6.7141 6.8368 6.8478 6.9994 7.0283 7.1239 7.1411 7.2189 7.2498 7.2947 7.3278 7.3763 7.3789 7.4332 7.4449 7.4977 7.5549 7.6565 7.6886 7.7244 7.7526 7.8397 7.8846 7.9404 7.9617 8.1633 8.1679 8.2188 8.2329 8.4384 8.4505 8.5552 8.5821 8.5927 8.6427 8.7830 8.8192 8.8387 8.8548 8.9381 8.9602 9.0601 9.0838 9.1474 9.1564 9.3340 9.3544 10.1414 10.1690 10.2342 10.2409 10.2623 10.2801 10.3397 10.3646 10.3729 10.3939 10.4510 10.4620 10.6740 10.6956 10.7377 10.7586 10.8072 10.8441 10.9440 10.9644 11.1333 11.1747 11.3595 11.3886 11.4449 11.4771 11.5769 11.5954 11.7827 11.7879 11.8526 11.8689 12.8801 12.8868 12.9972 13.0058 13.0725 13.0853 13.1023 13.1106 13.1275 13.1293 13.2023 13.2055 13.3665 13.3942 13.4343 13.4855 13.5643 13.5755 13.6283 13.6383 13.6764 13.6871 13.7063 13.7318 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8166 0.1749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 14672 PWs) bands (ev): -44.1256 -44.1256 -44.1254 -44.1254 -44.1173 -44.1173 -44.1171 -44.1171 -44.0488 -44.0488 -44.0487 -44.0487 -21.7362 -21.7361 -21.7331 -21.7330 -21.7112 -21.7111 -21.7071 -21.7070 -21.6483 -21.6483 -21.6473 -21.6473 -19.7052 -19.7052 -19.7000 -19.6999 -19.6659 -19.6659 -19.6641 -19.6640 -19.6297 -19.6296 -19.6271 -19.6270 -19.5785 -19.5784 -19.5698 -19.5697 -19.5573 -19.5573 -19.5547 -19.5547 -19.5056 -19.5055 -19.5005 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13.0421 13.0708 13.0734 13.2220 13.2252 13.2824 13.3064 13.3369 13.3453 13.3584 13.3586 13.3786 13.3788 13.4364 13.4582 13.5565 13.5657 13.6589 13.6725 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9994 0.0034 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1562 ( 14639 PWs) bands (ev): -44.1255 -44.1255 -44.1254 -44.1254 -44.1172 -44.1172 -44.1171 -44.1170 -44.0487 -44.0487 -44.0486 -44.0486 -21.7362 -21.7361 -21.7331 -21.7330 -21.7112 -21.7111 -21.7071 -21.7070 -21.6483 -21.6483 -21.6473 -21.6473 -19.7052 -19.7052 -19.7000 -19.6999 -19.6659 -19.6658 -19.6641 -19.6640 -19.6297 -19.6296 -19.6271 -19.6270 -19.5785 -19.5784 -19.5698 -19.5697 -19.5573 -19.5573 -19.5547 -19.5547 -19.5056 -19.5055 -19.5005 -19.5005 -3.1500 -3.1499 -2.9861 -2.9860 -2.5811 -2.5804 -2.4662 -2.4634 -2.4015 -2.3992 -2.1939 -2.1936 -2.1247 -2.1222 -2.1205 -2.1177 -2.0756 -2.0750 -1.9808 -1.9804 -1.9377 -1.9375 -1.8810 -1.8810 4.8033 4.8116 4.8514 4.8605 5.1125 5.1182 5.4012 5.4190 5.5970 5.6156 5.7176 5.7363 5.8873 5.8907 5.9643 5.9781 6.1684 6.1743 6.2613 6.2746 6.4899 6.4961 6.5407 6.5459 6.7847 6.7968 6.8601 6.8726 6.9075 6.9297 7.0730 7.0787 7.2851 7.3045 7.4011 7.4166 7.5652 7.5898 7.6227 7.6533 7.6612 7.6663 7.7288 7.7526 7.7833 7.8194 7.8481 7.8626 8.0478 8.0820 8.1445 8.1730 8.2201 8.2437 8.2620 8.3290 8.4344 8.4845 8.5183 8.5279 8.7381 8.7617 8.9326 8.9911 9.0203 9.0591 9.0960 9.1156 9.3224 9.3411 9.3977 9.4416 9.8438 9.8661 10.0149 10.0363 10.0518 10.0599 10.0772 10.0926 10.2893 10.3007 10.3767 10.3847 10.4372 10.4517 10.4555 10.4812 10.6585 10.6968 10.7422 10.7805 11.1354 11.1588 11.2246 11.2389 11.4362 11.4411 11.5513 11.5570 11.8247 11.8366 12.0060 12.0125 12.7020 12.7081 12.7119 12.7183 12.9336 12.9342 13.0187 13.0252 13.1545 13.1665 13.2228 13.2455 13.3025 13.3335 13.3531 13.3720 13.4507 13.4588 13.5084 13.5271 13.5553 13.5715 13.6251 13.6541 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 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-19.6284 -19.5811 -19.5810 -19.5791 -19.5790 -19.5599 -19.5599 -19.5584 -19.5584 -19.4915 -19.4915 -19.4914 -19.4913 -3.3478 -3.3478 -2.9303 -2.9303 -2.7091 -2.7088 -2.2993 -2.2986 -2.2954 -2.2941 -2.1545 -2.1543 -2.1044 -2.1032 -2.1028 -2.1026 -2.0861 -2.0859 -2.0730 -2.0727 -1.8647 -1.8639 -1.8602 -1.8595 4.7281 4.7323 4.9919 5.0014 5.2601 5.2661 5.3516 5.3639 5.4030 5.4274 5.6709 5.7134 5.7891 5.8211 6.1081 6.1133 6.1671 6.1712 6.2703 6.2943 6.4696 6.4762 6.4882 6.5062 6.7007 6.7249 6.7425 6.7476 6.7964 6.8288 7.0185 7.0196 7.2633 7.2755 7.2988 7.3151 7.4025 7.4092 7.6600 7.7016 7.7017 7.7245 7.7765 7.8007 7.8447 7.8633 7.8979 7.9577 8.1051 8.1159 8.1361 8.1695 8.3106 8.3731 8.4421 8.4660 8.4791 8.4930 8.6340 8.6578 8.6810 8.6892 8.7688 8.7712 8.9245 8.9299 8.9667 9.0600 9.2486 9.2579 9.5881 9.6277 9.7107 9.7500 10.0986 10.1011 10.1303 10.1713 10.2220 10.2330 10.2449 10.2802 10.3655 10.3769 10.4998 10.5054 10.5279 10.5308 10.6172 10.6347 10.8919 10.9003 11.0496 11.0590 11.2905 11.2912 11.3289 11.3299 11.6274 11.6377 11.8188 11.8428 11.9074 11.9350 12.6141 12.6173 12.8226 12.8296 12.9531 12.9553 13.0733 13.0749 13.1750 13.1780 13.3626 13.3635 13.4109 13.4116 13.4912 13.5139 13.5181 13.5456 13.6365 13.6371 13.6621 13.6889 13.7892 13.7952 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.1562 ( 14667 PWs) bands (ev): -44.1268 -44.1268 -44.1267 -44.1267 -44.1162 -44.1162 -44.1161 -44.1161 -44.0486 -44.0486 -44.0485 -44.0485 -21.7362 -21.7362 -21.7361 -21.7361 -21.7111 -21.7110 -21.7104 -21.7103 -21.6446 -21.6445 -21.6445 -21.6445 -19.6912 -19.6911 -19.6901 -19.6900 -19.6798 -19.6798 -19.6786 -19.6785 -19.6287 -19.6286 -19.6286 -19.6285 -19.5811 -19.5810 -19.5791 -19.5790 -19.5599 -19.5599 -19.5584 -19.5584 -19.4915 -19.4915 -19.4914 -19.4913 -3.2853 -3.2853 -3.1110 -3.1109 -2.4984 -2.4980 -2.2859 -2.2786 -2.2729 -2.2707 -2.2507 -2.2448 -2.1934 -2.1928 -2.1883 -2.1871 -1.9845 -1.9837 -1.9775 -1.9768 -1.8973 -1.8965 -1.8923 -1.8916 4.8725 4.8785 5.0056 5.0141 5.3219 5.3324 5.3420 5.3450 5.4246 5.4338 5.6621 5.6708 5.7479 5.7731 5.8329 5.8510 5.9552 5.9678 6.0575 6.0662 6.4883 6.4977 6.5189 6.5256 6.7370 6.7470 6.8582 6.8703 7.0284 7.0391 7.1221 7.1415 7.3694 7.3987 7.4352 7.4618 7.5333 7.5459 7.6119 7.6146 7.6499 7.6859 7.7757 7.8059 7.8421 7.8609 7.9137 7.9506 7.9789 8.0188 8.0499 8.0779 8.3230 8.3468 8.4816 8.4993 8.5960 8.6394 8.6726 8.7050 8.7196 8.7556 8.7997 8.8049 8.8459 8.8693 8.9572 8.9981 9.1456 9.1472 9.2381 9.2762 9.9107 9.9357 10.0217 10.0419 10.0898 10.1205 10.1809 10.2006 10.3299 10.3576 10.4264 10.4408 10.4618 10.4977 10.5039 10.5310 10.6321 10.7017 10.7837 10.8191 11.1259 11.1451 11.2628 11.2722 11.3982 11.4165 11.5817 11.5924 11.7874 11.7923 11.8464 11.8482 12.7422 12.7435 12.9364 12.9421 13.0287 13.0351 13.0960 13.1036 13.1951 13.2218 13.2560 13.2754 13.3325 13.3410 13.4554 13.4757 13.4998 13.5081 13.5812 13.5859 13.6172 13.6221 13.6499 13.6600 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8848 0.6517 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 14668 PWs) bands (ev): -44.1230 -44.1230 -44.1229 -44.1229 -44.1194 -44.1194 -44.1193 -44.1193 -44.0491 -44.0491 -44.0491 -44.0491 -21.7268 -21.7267 -21.7266 -21.7265 -21.7125 -21.7124 -21.7123 -21.7121 -21.6527 -21.6527 -21.6527 -21.6527 -19.6920 -19.6920 -19.6919 -19.6919 -19.6656 -19.6654 -19.6653 -19.6651 -19.6428 -19.6427 -19.6425 -19.6424 -19.5712 -19.5711 -19.5701 -19.5699 -19.5450 -19.5449 -19.5443 -19.5443 -19.5143 -19.5143 -19.5138 -19.5138 -2.8654 -2.8648 -2.8187 -2.8179 -2.5004 -2.4988 -2.4954 -2.4949 -2.4549 -2.4524 -2.3639 -2.3625 -2.3453 -2.3447 -2.1722 -2.1721 -2.1325 -2.1324 -1.9971 -1.9961 -1.9928 -1.9918 -1.8926 -1.8925 4.9346 4.9381 4.9873 4.9928 5.1469 5.1498 5.3961 5.3972 5.6817 5.6976 5.9360 5.9880 5.9916 6.0172 6.1852 6.2034 6.2800 6.3254 6.3382 6.3494 6.3789 6.4003 6.4102 6.4327 6.4558 6.4887 6.5402 6.5723 6.7430 6.7970 6.8482 6.8545 7.0951 7.1438 7.1610 7.1772 7.6068 7.6219 7.6527 7.6663 7.7781 7.8052 7.8149 7.8337 7.8757 7.8783 7.9352 7.9551 8.0145 8.0154 8.1154 8.1274 8.2947 8.3111 8.3281 8.3352 8.5998 8.6112 8.8069 8.8113 8.8876 8.9045 8.9927 9.0130 9.2400 9.2495 9.3516 9.4322 9.4353 9.4826 9.5387 9.5407 9.7832 9.8045 9.8221 9.8404 9.9238 9.9270 10.0531 10.0547 10.0832 10.0986 10.1233 10.1299 10.4017 10.4115 10.4685 10.4752 10.6165 10.6174 10.7173 10.7194 11.0892 11.0911 11.0946 11.1092 11.5296 11.5304 11.6179 11.6200 11.6702 11.6740 11.9448 11.9497 12.6537 12.6546 12.6840 12.6862 12.9458 12.9523 13.0453 13.0635 13.1312 13.1372 13.1862 13.1921 13.3402 13.3471 13.3671 13.3851 13.4471 13.4518 13.4572 13.4753 13.5135 13.5280 13.6898 13.7080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9900 0.9871 0.9633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1562 ( 14652 PWs) bands (ev): -44.1230 -44.1230 -44.1229 -44.1229 -44.1194 -44.1194 -44.1192 -44.1192 -44.0491 -44.0491 -44.0490 -44.0490 -21.7268 -21.7267 -21.7266 -21.7265 -21.7125 -21.7124 -21.7122 -21.7121 -21.6527 -21.6527 -21.6527 -21.6527 -19.6920 -19.6920 -19.6919 -19.6919 -19.6655 -19.6654 -19.6652 -19.6651 -19.6427 -19.6427 -19.6425 -19.6424 -19.5712 -19.5711 -19.5701 -19.5700 -19.5450 -19.5449 -19.5443 -19.5443 -19.5143 -19.5143 -19.5138 -19.5138 -2.8223 -2.8200 -2.7852 -2.7813 -2.6568 -2.6520 -2.6277 -2.6245 -2.3592 -2.3591 -2.2757 -2.2756 -2.2252 -2.2248 -2.2119 -2.2116 -2.0605 -2.0603 -2.0560 -2.0558 -2.0257 -2.0255 -1.9294 -1.9294 4.9700 4.9718 5.0108 5.0120 5.2568 5.2589 5.4706 5.4796 5.6546 5.6640 5.8255 5.8315 5.8860 5.8992 6.0504 6.0652 6.1656 6.1742 6.2193 6.2332 6.2940 6.3121 6.3234 6.3321 6.6104 6.6156 6.6633 6.6804 6.9220 6.9449 6.9936 7.0014 7.1518 7.1640 7.1818 7.2037 7.5866 7.5933 7.7017 7.7083 7.7267 7.7431 7.7872 7.7925 7.9652 7.9747 8.0003 8.0131 8.0857 8.0978 8.1718 8.1939 8.2519 8.2827 8.3461 8.3705 8.6250 8.6634 8.7978 8.8298 8.8681 8.8827 8.9963 9.0308 9.1751 9.2053 9.2533 9.2729 9.3288 9.3549 9.5058 9.5072 9.6894 9.7055 9.8034 9.8109 9.9325 9.9452 10.0000 10.0253 10.1427 10.1666 10.1859 10.2094 10.4480 10.4598 10.4845 10.4936 10.6073 10.6145 10.6569 10.6620 11.1013 11.1085 11.1168 11.1207 11.5301 11.5335 11.5700 11.5779 11.7268 11.7362 11.8497 11.8582 12.7266 12.7379 12.8205 12.8341 12.9810 12.9847 13.0279 13.0307 13.1219 13.1344 13.1420 13.1505 13.2067 13.2272 13.2993 13.3069 13.3656 13.3664 13.3927 13.3950 13.4800 13.4950 13.5543 13.5630 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9791 0.9650 0.9375 0.9183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1562 ( 14679 PWs) bands (ev): -44.1303 -44.1303 -44.1303 -44.1303 -44.1136 -44.1136 -44.1134 -44.1134 -44.0478 -44.0478 -44.0476 -44.0476 -21.7462 -21.7461 -21.7451 -21.7450 -21.7126 -21.7126 -21.7110 -21.7109 -21.6337 -21.6337 -21.6333 -21.6333 -19.6976 -19.6975 -19.6897 -19.6896 -19.6758 -19.6757 -19.6687 -19.6686 -19.6285 -19.6284 -19.6270 -19.6269 -19.6021 -19.6021 -19.6003 -19.6003 -19.5758 -19.5758 -19.5747 -19.5747 -19.4595 -19.4595 -19.4582 -19.4582 -3.5791 -3.5791 -3.3869 -3.3869 -2.6483 -2.6482 -2.3683 -2.3682 -2.0941 -2.0940 -2.0354 -2.0351 -2.0130 -2.0127 -1.9686 -1.9686 -1.8916 -1.8909 -1.8693 -1.8687 -1.8349 -1.8345 -1.8287 -1.8282 4.6640 4.6680 5.0484 5.0719 5.3112 5.3473 5.4498 5.4699 5.4823 5.4948 5.6109 5.6298 5.6484 5.6569 5.7104 5.7275 5.7674 5.7803 5.8208 5.8249 6.4606 6.4636 6.5632 6.5728 6.6987 6.7141 6.8368 6.8478 6.9994 7.0283 7.1239 7.1411 7.2189 7.2498 7.2947 7.3278 7.3763 7.3789 7.4332 7.4449 7.4977 7.5549 7.6566 7.6886 7.7244 7.7525 7.8397 7.8846 7.9405 7.9617 8.1632 8.1679 8.2188 8.2329 8.4384 8.4505 8.5552 8.5821 8.5927 8.6427 8.7830 8.8191 8.8387 8.8548 8.9382 8.9602 9.0601 9.0837 9.1474 9.1564 9.3340 9.3544 10.1414 10.1690 10.2342 10.2409 10.2623 10.2801 10.3397 10.3646 10.3729 10.3939 10.4510 10.4620 10.6740 10.6956 10.7377 10.7586 10.8072 10.8441 10.9440 10.9644 11.1333 11.1747 11.3595 11.3886 11.4449 11.4771 11.5769 11.5954 11.7827 11.7879 11.8526 11.8689 12.8801 12.8868 12.9972 13.0058 13.0725 13.0853 13.1023 13.1106 13.1275 13.1293 13.2023 13.2055 13.3665 13.3942 13.4344 13.4855 13.5643 13.5755 13.6283 13.6383 13.6764 13.6871 13.7063 13.7318 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8165 0.1749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1562 ( 14639 PWs) bands (ev): -44.1255 -44.1255 -44.1254 -44.1254 -44.1172 -44.1172 -44.1171 -44.1171 -44.0487 -44.0487 -44.0486 -44.0486 -21.7362 -21.7361 -21.7331 -21.7330 -21.7112 -21.7111 -21.7071 -21.7070 -21.6483 -21.6483 -21.6473 -21.6473 -19.7052 -19.7052 -19.7000 -19.6999 -19.6659 -19.6658 -19.6641 -19.6640 -19.6297 -19.6296 -19.6271 -19.6270 -19.5785 -19.5784 -19.5698 -19.5697 -19.5573 -19.5573 -19.5547 -19.5547 -19.5056 -19.5055 -19.5005 -19.5005 -3.1500 -3.1499 -2.9861 -2.9860 -2.5811 -2.5804 -2.4662 -2.4634 -2.4015 -2.3992 -2.1939 -2.1936 -2.1247 -2.1222 -2.1205 -2.1177 -2.0756 -2.0750 -1.9808 -1.9804 -1.9377 -1.9375 -1.8810 -1.8810 4.8033 4.8116 4.8514 4.8605 5.1124 5.1182 5.4012 5.4190 5.5970 5.6156 5.7176 5.7363 5.8873 5.8907 5.9643 5.9781 6.1684 6.1743 6.2613 6.2746 6.4899 6.4961 6.5407 6.5459 6.7847 6.7968 6.8601 6.8726 6.9075 6.9297 7.0730 7.0787 7.2851 7.3045 7.4011 7.4166 7.5652 7.5898 7.6227 7.6534 7.6612 7.6663 7.7288 7.7526 7.7833 7.8194 7.8481 7.8626 8.0478 8.0820 8.1445 8.1729 8.2201 8.2437 8.2620 8.3290 8.4344 8.4845 8.5183 8.5279 8.7381 8.7617 8.9326 8.9911 9.0203 9.0591 9.0960 9.1156 9.3224 9.3411 9.3977 9.4416 9.8438 9.8661 10.0149 10.0363 10.0518 10.0599 10.0772 10.0926 10.2893 10.3007 10.3767 10.3847 10.4372 10.4517 10.4555 10.4812 10.6585 10.6968 10.7422 10.7805 11.1354 11.1588 11.2246 11.2389 11.4362 11.4411 11.5513 11.5570 11.8247 11.8366 12.0060 12.0125 12.7020 12.7081 12.7119 12.7183 12.9336 12.9342 13.0187 13.0252 13.1545 13.1665 13.2228 13.2455 13.3025 13.3334 13.3532 13.3720 13.4507 13.4588 13.5084 13.5271 13.5553 13.5715 13.6251 13.6541 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7927 0.4058 0.0054 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.1536 ev ! total energy = -1081.75176034 Ry Harris-Foulkes estimate = -1081.75176035 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -297.74338843 Ry hartree contribution = 234.53445363 Ry xc contribution = -251.30621695 Ry ewald contribution = -767.23593749 Ry smearing contrib. (-TS) = -0.00067110 Ry convergence has been achieved in 17 iterations Writing output data file Nb3FeSe6.save init_run : 11.63s CPU 7.65s WALL ( 1 calls) electrons : 450.55s CPU 333.21s WALL ( 1 calls) Called by init_run: wfcinit : 10.04s CPU 6.71s WALL ( 1 calls) potinit : 0.22s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 358.54s CPU 285.34s WALL ( 18 calls) sum_band : 81.58s CPU 42.43s WALL ( 18 calls) v_of_rho : 0.51s CPU 0.25s WALL ( 18 calls) v_h : 0.04s CPU 0.02s WALL ( 18 calls) v_xc : 0.47s CPU 0.24s WALL ( 18 calls) newd : 9.29s CPU 4.83s WALL ( 18 calls) mix_rho : 0.63s CPU 0.33s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.41s WALL ( 444 calls) cegterg : 348.11s CPU 279.90s WALL ( 216 calls) Called by sum_band: sum_band:bec : 8.74s CPU 4.43s WALL ( 216 calls) addusdens : 2.77s CPU 1.82s WALL ( 18 calls) Called by *egterg: h_psi : 221.60s CPU 154.02s WALL ( 1011 calls) s_psi : 16.57s CPU 15.17s WALL ( 1011 calls) g_psi : 0.16s CPU 0.18s WALL ( 783 calls) cdiaghg : 84.52s CPU 84.67s WALL ( 987 calls) cegterg:over : 12.14s CPU 12.05s WALL ( 783 calls) cegterg:upda : 8.64s CPU 8.51s WALL ( 783 calls) cegterg:last : 3.27s CPU 3.27s WALL ( 216 calls) cdiaghg:chol : 3.39s CPU 3.45s WALL ( 987 calls) cdiaghg:inve : 2.80s CPU 2.84s WALL ( 987 calls) cdiaghg:para : 6.13s CPU 6.21s WALL ( 1974 calls) Called by h_psi: h_psi:vloc : 187.19s CPU 125.82s WALL ( 1011 calls) h_psi:vnl : 34.01s CPU 27.88s WALL ( 1011 calls) add_vuspsi : 16.50s CPU 13.83s WALL ( 1011 calls) General routines calbec : 30.43s CPU 20.60s WALL ( 1227 calls) fft : 1.62s CPU 0.88s WALL ( 552 calls) ffts : 0.27s CPU 0.13s WALL ( 144 calls) fftw : 234.38s CPU 149.04s WALL ( 534776 calls) interpolate : 0.54s CPU 0.28s WALL ( 144 calls) Parallel routines fft_scatter : 155.93s CPU 106.76s WALL ( 535472 calls) PWSCF : 7m53.48s CPU 5m54.00s WALL This run was terminated on: 7:24:21 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=