Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:26:18 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 54 14 8475 3970 564 Max 90 55 15 8486 4002 577 Sum 3205 1945 517 305207 143463 20435 bravais-lattice index = 14 lattice parameter (alat) = 11.2949 a.u. unit-cell volume = 2601.2185 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 11.294892 celldm(2)= 1.000000 celldm(3)= 2.084491 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 2.084491 ) 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 0.479734 ) 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 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 PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0422453 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0422453 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0422453 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0422453 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0422453 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0422453 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 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 0.1599112), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1599112), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1599112), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1599112), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1599112), wk = 0.1600000 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 = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 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 Dense grid: 305207 G-vectors FFT dimensions: ( 72, 72, 144) Smooth grid: 143463 G-vectors FFT dimensions: ( 54, 54, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.44 Mb ( 1026, 220) NL pseudopotentials 3.44 Mb ( 513, 440) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 8477) G-vector shells 0.03 Mb ( 3906) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.78 Mb ( 1026, 880) Each subspace H/S matrix 0.74 Mb ( 220, 220) Each matrix 2.95 Mb ( 440, 2, 220) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 183.99016, renormalised to 184.00000 Starting wfc are 292 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 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 = 6.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 45.3 secs total energy = -1411.62913774 Ry Harris-Foulkes estimate = -1412.53182855 Ry estimated scf accuracy < 1.18884919 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 5.5 total cpu time spent up to now is 76.2 secs total energy = -1409.40659871 Ry Harris-Foulkes estimate = -1414.20039450 Ry estimated scf accuracy < 24.40348618 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 4.0 total cpu time spent up to now is 105.3 secs total energy = -1411.90512723 Ry Harris-Foulkes estimate = -1412.72147035 Ry estimated scf accuracy < 4.06474103 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 3.3 total cpu time spent up to now is 126.8 secs total energy = -1412.26817806 Ry Harris-Foulkes estimate = -1412.31483350 Ry estimated scf accuracy < 0.15688110 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-05, avg # of iterations = 5.5 total cpu time spent up to now is 150.9 secs total energy = -1412.27200744 Ry Harris-Foulkes estimate = -1412.30729631 Ry estimated scf accuracy < 0.15878681 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-05, avg # of iterations = 3.4 total cpu time spent up to now is 168.7 secs total energy = -1412.28698060 Ry Harris-Foulkes estimate = -1412.29143716 Ry estimated scf accuracy < 0.02042249 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 6.3 total cpu time spent up to now is 193.1 secs total energy = -1412.28961963 Ry Harris-Foulkes estimate = -1412.28987341 Ry estimated scf accuracy < 0.00083204 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 3.1 total cpu time spent up to now is 213.2 secs total energy = -1412.28974819 Ry Harris-Foulkes estimate = -1412.28976915 Ry estimated scf accuracy < 0.00005866 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 3.7 total cpu time spent up to now is 235.3 secs total energy = -1412.28976256 Ry Harris-Foulkes estimate = -1412.28976497 Ry estimated scf accuracy < 0.00000710 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 2.3 total cpu time spent up to now is 254.7 secs total energy = -1412.28976355 Ry Harris-Foulkes estimate = -1412.28976375 Ry estimated scf accuracy < 0.00000076 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 2.9 total cpu time spent up to now is 273.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17965 PWs) bands (ev): -66.5334 -66.5334 -66.5334 -66.5334 -43.1380 -43.1380 -43.1379 -43.1379 -43.1184 -43.1184 -43.1181 -43.1181 -43.0639 -43.0639 -43.0636 -43.0636 -37.1634 -37.1634 -37.1634 -37.1634 -33.2997 -33.2997 -33.2997 -33.2997 -33.2484 -33.2484 -33.2484 -33.2484 -20.7559 -20.7559 -20.7557 -20.7557 -20.7201 -20.7201 -20.7199 -20.7199 -20.6410 -20.6410 -20.6408 -20.6408 -18.6935 -18.6935 -18.6934 -18.6934 -18.6663 -18.6663 -18.6659 -18.6659 -18.6481 -18.6481 -18.6476 -18.6476 -18.6305 -18.6305 -18.6305 -18.6305 -18.6059 -18.6059 -18.6057 -18.6057 -18.4463 -18.4463 -18.4463 -18.4463 -2.9496 -2.9496 -2.4214 -2.4214 -2.0766 -2.0766 -1.3185 -1.3185 -1.1727 -1.1727 -1.1310 -1.1310 -1.1261 -1.1261 -1.0929 -1.0929 -0.9960 -0.9960 -0.9725 -0.9725 -0.9415 -0.9415 -0.9272 -0.9272 5.1319 5.1319 6.0990 6.0990 6.1102 6.1102 6.2160 6.2160 6.2687 6.2687 6.3592 6.3592 6.4724 6.4724 6.8461 6.8461 6.9409 6.9409 6.9664 6.9664 6.9718 6.9718 7.0047 7.0047 7.0070 7.0070 7.0185 7.0185 7.1517 7.1517 7.3391 7.3391 7.3662 7.3662 7.4175 7.4175 7.6584 7.6584 7.6974 7.6974 8.1024 8.1024 8.4657 8.4657 8.4855 8.4855 8.8162 8.8162 8.9113 8.9113 8.9277 8.9277 8.9842 8.9842 9.4130 9.4130 9.5008 9.5008 9.5112 9.5112 9.5659 9.5659 9.6117 9.6117 9.8539 9.8539 9.9450 9.9450 10.1694 10.1694 10.1847 10.1847 10.2168 10.2168 10.2495 10.2495 10.2778 10.2778 10.4141 10.4141 10.8274 10.8274 11.2640 11.2640 11.3625 11.3625 11.4399 11.4399 11.5507 11.5507 11.5936 11.5936 12.2033 12.2033 12.3335 12.3335 12.6527 12.6527 12.6540 12.6540 12.7792 12.7792 12.8465 12.8465 13.5406 13.5406 13.5482 13.5482 13.5646 13.5646 13.5800 13.5800 14.3419 14.3419 14.4137 14.4137 14.5158 14.5158 14.5176 14.5176 14.5421 14.5421 14.6582 14.6582 14.8695 14.8695 14.9113 14.9113 15.0170 15.0170 15.0565 15.0565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9547 0.9547 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1599 ( 17948 PWs) bands (ev): -66.5334 -66.5334 -66.5334 -66.5334 -43.1381 -43.1381 -43.1379 -43.1379 -43.1182 -43.1182 -43.1181 -43.1181 -43.0638 -43.0638 -43.0636 -43.0636 -37.1634 -37.1634 -37.1634 -37.1634 -33.2997 -33.2997 -33.2997 -33.2997 -33.2484 -33.2484 -33.2484 -33.2484 -20.7559 -20.7558 -20.7558 -20.7557 -20.7201 -20.7200 -20.7200 -20.7199 -20.6410 -20.6410 -20.6408 -20.6408 -18.6934 -18.6934 -18.6934 -18.6934 -18.6663 -18.6662 -18.6660 -18.6658 -18.6482 -18.6479 -18.6478 -18.6475 -18.6305 -18.6305 -18.6305 -18.6305 -18.6059 -18.6058 -18.6057 -18.6057 -18.4463 -18.4463 -18.4463 -18.4463 -2.8695 -2.8694 -2.6459 -2.6459 -1.7981 -1.7981 -1.4598 -1.4598 -1.1879 -1.1713 -1.1437 -1.1299 -1.1285 -1.0948 -1.0678 -1.0581 -1.0565 -1.0127 -0.9935 -0.9708 -0.9431 -0.9282 -0.9225 -0.9107 5.4061 5.4076 6.0499 6.0593 6.0848 6.1098 6.1570 6.2118 6.2702 6.2711 6.2877 6.3711 6.3731 6.4097 6.4572 6.5045 6.7296 6.7743 6.8272 6.8362 6.8592 6.8868 6.8920 6.8968 6.9338 7.0983 7.1018 7.2007 7.2068 7.2638 7.3043 7.3209 7.3311 7.3767 7.6117 7.6521 7.9700 7.9782 8.0031 8.0669 8.2916 8.3306 8.3367 8.3922 8.3984 8.4418 8.7079 8.7116 8.8014 8.8125 8.9216 8.9389 9.1751 9.2685 9.3251 9.3550 9.4732 9.4876 9.5070 9.5098 9.5379 9.5646 9.5735 9.5910 9.8028 9.8677 10.0418 10.0418 10.0519 10.1058 10.1394 10.1404 10.1585 10.1727 10.2452 10.2769 10.3037 10.3215 10.3403 10.3676 10.8475 10.8617 11.0363 11.0452 11.3964 11.4242 11.4415 11.5027 11.5238 11.5262 11.5430 11.5682 12.1742 12.3091 12.4201 12.5190 12.5426 12.6358 12.6819 12.6826 12.6936 12.6958 12.8833 12.9503 13.5357 13.5393 13.5539 13.5580 13.5644 13.5807 13.5850 13.5993 14.3220 14.3265 14.3498 14.3521 14.4032 14.4621 14.4840 14.4868 14.4871 14.6160 14.6607 14.6929 14.7081 14.8094 14.8176 14.9217 14.9382 14.9907 15.0133 15.1411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17913 PWs) bands (ev): -66.5334 -66.5334 -66.5334 -66.5334 -43.1357 -43.1357 -43.1357 -43.1357 -43.1197 -43.1197 -43.1196 -43.1196 -43.0643 -43.0643 -43.0643 -43.0643 -37.1634 -37.1634 -37.1634 -37.1634 -33.2997 -33.2997 -33.2997 -33.2997 -33.2484 -33.2484 -33.2484 -33.2484 -20.7512 -20.7511 -20.7499 -20.7499 -20.7195 -20.7194 -20.7178 -20.7177 -20.6481 -20.6481 -20.6477 -20.6477 -18.7014 -18.7014 -18.6934 -18.6934 -18.6844 -18.6844 -18.6782 -18.6781 -18.6402 -18.6401 -18.6385 -18.6384 -18.6107 -18.6107 -18.6055 -18.6055 -18.5977 -18.5977 -18.5942 -18.5941 -18.4687 -18.4687 -18.4673 -18.4673 -2.7895 -2.7895 -2.2850 -2.2850 -1.9873 -1.9872 -1.3019 -1.2997 -1.2906 -1.2880 -1.2161 -1.2150 -1.1887 -1.1849 -1.1673 -1.1650 -1.0948 -1.0922 -1.0419 -1.0415 -0.9983 -0.9965 -0.9695 -0.9686 5.3123 5.3137 5.8705 5.8757 6.1048 6.1104 6.2634 6.2637 6.2924 6.3069 6.3356 6.3427 6.3718 6.3878 6.5485 6.5641 6.6123 6.6165 6.8928 6.8996 6.9018 6.9127 7.0507 7.0704 7.1393 7.1661 7.3430 7.3834 7.4507 7.4897 7.6329 7.6418 7.7007 7.7055 7.7651 7.7968 7.9270 7.9693 8.0630 8.0874 8.1017 8.1529 8.4574 8.4697 8.7040 8.7303 8.7485 8.8086 8.8343 8.8515 8.8760 8.8858 8.8875 8.9431 9.0682 9.0698 9.2474 9.2785 9.4564 9.4810 9.5162 9.5273 9.6062 9.6076 9.7228 9.7309 9.7393 9.7524 9.8739 9.8873 10.0683 10.0780 10.1548 10.1905 10.2666 10.2863 10.2967 10.3472 10.4424 10.4461 10.7299 10.7355 11.0445 11.0533 11.1926 11.1996 11.3471 11.3550 11.6149 11.6466 11.7908 11.7967 11.9064 11.9236 12.1188 12.1339 12.5516 12.5545 12.5605 12.5693 12.7042 12.7185 12.8077 12.8131 13.8149 13.8209 13.9217 13.9271 13.9975 13.9991 14.0255 14.0268 14.1292 14.1322 14.1585 14.1603 14.3140 14.3267 14.3812 14.3894 14.5656 14.5660 14.7313 14.7332 14.7756 14.7861 14.8153 14.8171 14.8741 14.9020 14.9705 14.9860 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1599 ( 17930 PWs) bands (ev): -66.5334 -66.5334 -66.5334 -66.5334 -43.1358 -43.1358 -43.1358 -43.1358 -43.1197 -43.1197 -43.1197 -43.1197 -43.0643 -43.0643 -43.0643 -43.0643 -37.1634 -37.1634 -37.1634 -37.1634 -33.2997 -33.2997 -33.2997 -33.2997 -33.2484 -33.2484 -33.2484 -33.2484 -20.7512 -20.7511 -20.7499 -20.7499 -20.7195 -20.7194 -20.7178 -20.7177 -20.6481 -20.6481 -20.6477 -20.6477 -18.7014 -18.7014 -18.6934 -18.6934 -18.6844 -18.6844 -18.6781 -18.6781 -18.6402 -18.6401 -18.6386 -18.6385 -18.6107 -18.6107 -18.6055 -18.6055 -18.5977 -18.5977 -18.5942 -18.5941 -18.4687 -18.4687 -18.4673 -18.4673 -2.7137 -2.7137 -2.5018 -2.5018 -1.7241 -1.7239 -1.4152 -1.4146 -1.2899 -1.2859 -1.2413 -1.2372 -1.2061 -1.1908 -1.1571 -1.1380 -1.0946 -1.0921 -1.0342 -1.0289 -1.0063 -0.9998 -0.9743 -0.9693 5.5470 5.5501 5.8921 5.9165 6.0692 6.1016 6.2064 6.2361 6.2459 6.2776 6.3202 6.3332 6.3484 6.3570 6.4138 6.4262 6.5636 6.5866 6.6273 6.6502 6.7754 6.7947 6.9117 6.9407 7.1965 7.2314 7.3952 7.4369 7.6058 7.6130 7.6488 7.6659 7.8045 7.8099 7.9622 7.9802 7.9917 8.0079 8.1862 8.2332 8.3538 8.3954 8.4188 8.4458 8.5205 8.5520 8.6188 8.6685 8.6933 8.7328 8.8742 8.8815 8.9372 8.9706 9.2032 9.2351 9.3172 9.3233 9.3796 9.4137 9.5240 9.5748 9.5805 9.6187 9.7030 9.7219 9.7649 9.7875 9.8392 9.8775 9.9872 10.0277 10.1171 10.1574 10.2432 10.2990 10.3559 10.3853 10.4047 10.4595 10.7447 10.7599 10.9057 10.9399 11.2024 11.2114 11.3531 11.3934 11.5267 11.5732 11.7284 11.7558 11.9517 12.0285 12.2172 12.2556 12.3504 12.3923 12.5288 12.5522 12.7445 12.7493 12.8309 12.8443 13.8847 13.8911 13.9345 13.9421 13.9834 13.9865 14.0502 14.0570 14.0919 14.0987 14.1427 14.1450 14.4223 14.4570 14.4754 14.5160 14.5305 14.5577 14.6163 14.6418 14.7434 14.7595 14.7749 14.8022 14.8507 14.8546 14.8976 14.9401 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8839 0.3115 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17945 PWs) bands (ev): -66.5334 -66.5334 -66.5334 -66.5334 -43.1312 -43.1312 -43.1312 -43.1312 -43.1233 -43.1233 -43.1232 -43.1232 -43.0655 -43.0655 -43.0654 -43.0654 -37.1634 -37.1634 -37.1634 -37.1634 -33.2997 -33.2997 -33.2997 -33.2997 -33.2485 -33.2485 -33.2485 -33.2485 -20.7414 -20.7414 -20.7381 -20.7381 -20.7180 -20.7180 -20.7135 -20.7135 -20.6627 -20.6627 -20.6615 -20.6615 -18.7111 -18.7111 -18.7067 -18.7067 -18.6748 -18.6746 -18.6742 -18.6740 -18.6429 -18.6428 -18.6404 -18.6404 -18.5878 -18.5878 -18.5768 -18.5768 -18.5737 -18.5737 -18.5701 -18.5701 -18.5140 -18.5139 -18.5085 -18.5085 -2.3569 -2.3569 -1.9288 -1.9286 -1.8346 -1.8341 -1.6680 -1.6674 -1.4963 -1.4963 -1.3806 -1.3805 -1.2925 -1.2911 -1.2665 -1.2664 -1.1927 -1.1906 -1.1087 -1.1051 -1.0644 -1.0638 -1.0611 -1.0572 5.5683 5.5741 5.7244 5.7344 5.8863 5.8878 6.1063 6.1221 6.2965 6.3247 6.4524 6.4550 6.5082 6.5330 6.8277 6.8284 6.8688 6.8927 6.9229 6.9285 7.1802 7.2011 7.2533 7.2633 7.3039 7.3143 7.4460 7.4588 7.5302 7.5308 7.6375 7.6705 7.7191 7.7422 7.8294 7.8404 8.1335 8.1461 8.1464 8.1700 8.2672 8.2800 8.4307 8.4485 8.4763 8.4788 8.5594 8.5755 8.7526 8.7638 8.8446 8.8804 8.9072 8.9073 9.1299 9.1864 9.2156 9.2531 9.2814 9.2968 9.3325 9.3571 9.6165 9.6558 9.6667 9.6999 9.8575 9.9037 9.9853 9.9912 10.0405 10.0537 10.1383 10.1845 10.2100 10.2622 10.3018 10.3698 10.6565 10.7101 10.7377 10.7514 10.8227 10.8417 10.9705 10.9833 11.1904 11.1998 11.2652 11.2702 11.5097 11.5130 11.7930 11.8226 12.1135 12.1246 12.2703 12.2941 12.5479 12.5665 12.6160 12.6336 13.2036 13.2248 13.6641 13.6727 13.7880 13.7984 14.0150 14.0166 14.0569 14.0629 14.1940 14.1969 14.2802 14.2825 14.3202 14.3250 14.3487 14.3699 14.3747 14.3776 14.4796 14.4964 14.5189 14.5285 14.6534 14.6659 14.8318 14.8366 14.8536 14.8669 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1332 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1599 ( 17915 PWs) bands (ev): -66.5334 -66.5334 -66.5334 -66.5334 -43.1311 -43.1311 -43.1311 -43.1311 -43.1232 -43.1232 -43.1232 -43.1232 -43.0654 -43.0654 -43.0654 -43.0654 -37.1634 -37.1634 -37.1634 -37.1634 -33.2997 -33.2997 -33.2997 -33.2997 -33.2485 -33.2485 -33.2485 -33.2485 -20.7414 -20.7414 -20.7381 -20.7381 -20.7180 -20.7180 -20.7135 -20.7135 -20.6627 -20.6627 -20.6615 -20.6615 -18.7111 -18.7111 -18.7067 -18.7067 -18.6747 -18.6746 -18.6743 -18.6741 -18.6428 -18.6428 -18.6404 -18.6404 -18.5878 -18.5878 -18.5768 -18.5768 -18.5737 -18.5737 -18.5701 -18.5701 -18.5139 -18.5139 -18.5085 -18.5085 -2.2952 -2.2950 -2.1228 -2.1226 -1.7303 -1.7285 -1.6204 -1.6162 -1.5033 -1.5009 -1.3198 -1.3190 -1.2904 -1.2879 -1.2715 -1.2683 -1.2222 -1.2218 -1.1177 -1.1152 -1.0921 -1.0900 -1.0715 -1.0708 5.6165 5.6190 5.7099 5.7151 5.9650 5.9662 6.1622 6.1765 6.3222 6.3435 6.4277 6.4319 6.5273 6.5345 6.6909 6.7103 6.7606 6.7772 6.8994 6.9064 6.9672 6.9854 7.1095 7.1216 7.3084 7.3256 7.4796 7.5091 7.6261 7.6474 7.8144 7.8233 7.8521 7.8787 7.9327 7.9445 8.0476 8.0602 8.1762 8.2099 8.2889 8.2988 8.4236 8.4508 8.5210 8.5506 8.5705 8.6040 8.6822 8.7355 8.8125 8.8468 8.9037 8.9203 9.0344 9.0680 9.2228 9.2481 9.2600 9.2687 9.4280 9.4650 9.6721 9.7101 9.7411 9.7750 9.8361 9.8657 9.9383 9.9751 10.0030 10.0582 10.1122 10.1622 10.2417 10.2517 10.3420 10.3887 10.5985 10.6075 10.6947 10.7272 10.8166 10.8442 10.9194 10.9363 11.1805 11.1897 11.3022 11.3313 11.4039 11.4469 11.9369 11.9807 12.0975 12.1190 12.2698 12.2818 12.4139 12.4301 12.7746 12.7891 13.0301 13.0410 13.7580 13.7641 13.8427 13.8518 13.9447 13.9563 14.0680 14.0852 14.1595 14.1766 14.2012 14.2193 14.2611 14.2945 14.3720 14.3779 14.4511 14.4639 14.5269 14.5350 14.5616 14.5805 14.6240 14.6652 14.7437 14.7536 14.7615 14.7799 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.1371 0.0619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 17901 PWs) bands (ev): -66.5334 -66.5334 -66.5334 -66.5334 -43.1324 -43.1324 -43.1322 -43.1322 -43.1222 -43.1222 -43.1222 -43.1222 -43.0652 -43.0652 -43.0651 -43.0651 -37.1634 -37.1634 -37.1634 -37.1634 -33.2997 -33.2997 -33.2997 -33.2997 -33.2484 -33.2484 -33.2484 -33.2484 -20.7414 -20.7414 -20.7412 -20.7411 -20.7179 -20.7176 -20.7172 -20.7169 -20.6588 -20.6588 -20.6587 -20.6587 -18.6975 -18.6972 -18.6965 -18.6962 -18.6884 -18.6881 -18.6875 -18.6871 -18.6416 -18.6415 -18.6410 -18.6410 -18.5918 -18.5917 -18.5884 -18.5883 -18.5759 -18.5758 -18.5733 -18.5732 -18.4999 -18.4998 -18.4997 -18.4997 -2.4930 -2.4930 -2.0391 -2.0390 -1.8300 -1.8296 -1.4668 -1.4666 -1.4529 -1.4521 -1.3209 -1.3180 -1.3032 -1.2980 -1.2205 -1.2156 -1.2105 -1.2079 -1.2030 -1.1996 -1.0361 -1.0334 -1.0262 -1.0214 5.5994 5.6024 5.8192 5.8235 6.0157 6.0220 6.2172 6.2225 6.2411 6.2439 6.3671 6.3955 6.4239 6.4543 6.5853 6.6288 6.6302 6.6861 6.8316 6.8329 7.0734 7.0888 7.1320 7.1421 7.2331 7.2627 7.4827 7.5006 7.5619 7.5769 7.7158 7.7424 7.7899 7.8257 7.9670 7.9968 8.1883 8.2006 8.2231 8.2448 8.2675 8.2741 8.2966 8.3232 8.4988 8.5133 8.6583 8.7271 8.7399 8.8165 8.8801 8.9029 9.0898 9.1005 9.1483 9.1905 9.1952 9.2166 9.3351 9.3849 9.4084 9.4092 9.4521 9.4701 9.5770 9.5860 9.6487 9.6561 9.9796 10.0011 10.0885 10.0940 10.1725 10.1806 10.3514 10.3694 10.4018 10.4111 10.4315 10.4512 10.7030 10.7051 10.8614 10.8773 10.9318 10.9492 11.2359 11.2632 11.4096 11.4235 11.5561 11.5889 11.8209 11.8430 12.0780 12.0911 12.2614 12.2644 12.5210 12.5293 12.7667 12.8001 12.8915 12.9326 13.7419 13.7499 13.9373 13.9388 14.0173 14.0300 14.0612 14.0622 14.1569 14.1579 14.3113 14.3123 14.3626 14.3626 14.4519 14.4614 14.4719 14.4891 14.6396 14.6562 14.7360 14.7460 14.7882 14.8058 14.8112 14.8415 14.8763 14.8859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2277 0.1915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1599 ( 17949 PWs) bands (ev): -66.5334 -66.5334 -66.5334 -66.5334 -43.1324 -43.1324 -43.1324 -43.1324 -43.1223 -43.1223 -43.1223 -43.1223 -43.0653 -43.0653 -43.0652 -43.0652 -37.1634 -37.1634 -37.1634 -37.1634 -33.2997 -33.2997 -33.2997 -33.2997 -33.2485 -33.2485 -33.2485 -33.2485 -20.7414 -20.7413 -20.7413 -20.7412 -20.7178 -20.7177 -20.7171 -20.7170 -20.6588 -20.6588 -20.6588 -20.6588 -18.6974 -18.6973 -18.6964 -18.6963 -18.6884 -18.6882 -18.6874 -18.6872 -18.6415 -18.6414 -18.6412 -18.6411 -18.5918 -18.5917 -18.5884 -18.5883 -18.5759 -18.5759 -18.5733 -18.5733 -18.4999 -18.4999 -18.4997 -18.4997 -2.4261 -2.4261 -2.2391 -2.2390 -1.6005 -1.5990 -1.4511 -1.4486 -1.4264 -1.4231 -1.3858 -1.3847 -1.3489 -1.3449 -1.3289 -1.3271 -1.1594 -1.1574 -1.1159 -1.1134 -1.0737 -1.0728 -1.0452 -1.0449 5.7411 5.7459 5.8492 5.8585 6.0839 6.0938 6.1174 6.1273 6.1545 6.1588 6.3421 6.3507 6.5011 6.5320 6.5928 6.6231 6.6287 6.6488 6.7391 6.7457 6.8198 6.8470 7.0059 7.0549 7.2978 7.3316 7.4851 7.4971 7.6046 7.6241 7.8074 7.8143 7.9334 7.9739 8.0130 8.0303 8.0824 8.1087 8.2872 8.3076 8.3737 8.4054 8.4504 8.4536 8.4879 8.5126 8.5395 8.5816 8.7261 8.7507 8.8628 8.8897 8.9863 9.0008 9.1013 9.1222 9.2268 9.2839 9.3645 9.3771 9.4912 9.5298 9.5623 9.5732 9.6240 9.6377 9.7062 9.7155 9.9070 9.9569 10.0294 10.0779 10.1161 10.1619 10.1910 10.2926 10.3690 10.4240 10.4305 10.4849 10.6961 10.7244 10.8567 10.8770 11.0074 11.0584 11.0744 11.1708 11.3496 11.3989 11.4808 11.5097 11.9484 11.9862 12.1366 12.1504 12.2300 12.2603 12.4462 12.4617 12.7344 12.7430 12.8135 12.8160 13.8312 13.8313 14.0201 14.0304 14.0570 14.0585 14.1403 14.1479 14.1924 14.2240 14.2634 14.2870 14.3114 14.3178 14.4420 14.4556 14.4967 14.5089 14.5284 14.5382 14.6001 14.6155 14.6625 14.6921 14.7714 14.7757 14.8756 14.8925 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9990 0.7484 0.2424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17912 PWs) bands (ev): -66.5334 -66.5334 -66.5334 -66.5334 -43.1287 -43.1287 -43.1287 -43.1287 -43.1253 -43.1253 -43.1252 -43.1252 -43.0658 -43.0658 -43.0657 -43.0657 -37.1634 -37.1634 -37.1634 -37.1634 -33.2997 -33.2997 -33.2997 -33.2997 -33.2485 -33.2485 -33.2485 -33.2485 -20.7323 -20.7322 -20.7320 -20.7319 -20.7188 -20.7185 -20.7185 -20.7182 -20.6671 -20.6671 -20.6671 -20.6670 -18.6995 -18.6995 -18.6991 -18.6991 -18.6757 -18.6754 -18.6751 -18.6748 -18.6550 -18.6548 -18.6546 -18.6544 -18.5793 -18.5791 -18.5777 -18.5776 -18.5609 -18.5609 -18.5599 -18.5598 -18.5226 -18.5226 -18.5222 -18.5221 -2.0312 -2.0304 -1.9656 -1.9645 -1.6722 -1.6682 -1.6323 -1.6299 -1.5986 -1.5973 -1.4846 -1.4834 -1.4674 -1.4670 -1.3643 -1.3641 -1.2571 -1.2565 -1.1476 -1.1445 -1.0906 -1.0873 -1.0571 -1.0566 5.7534 5.7556 5.8537 5.8604 6.0291 6.0316 6.1476 6.1586 6.4434 6.4458 6.4586 6.4659 6.5640 6.5756 6.6897 6.7142 6.7595 6.7679 6.8316 6.8567 7.0242 7.0620 7.1026 7.1182 7.2617 7.2733 7.3047 7.3408 7.4013 7.4084 7.7096 7.7409 7.7655 7.7940 8.0393 8.0746 8.1184 8.1322 8.2195 8.2305 8.2639 8.3087 8.3859 8.4519 8.5240 8.6108 8.6481 8.6552 8.6849 8.6991 8.7315 8.7635 8.8280 8.8306 9.0652 9.0955 9.3112 9.3220 9.4902 9.5027 9.5178 9.5268 9.5576 9.5750 9.8310 9.8476 9.8631 9.8927 9.9373 9.9653 10.1159 10.1421 10.2127 10.2273 10.3275 10.4111 10.5166 10.5212 10.5455 10.6032 10.6609 10.6856 10.7761 10.8032 10.9507 10.9878 11.0195 11.0206 11.1245 11.1383 11.1873 11.2231 11.9082 11.9248 11.9309 11.9511 12.3751 12.3763 12.5073 12.5082 12.5772 12.5783 12.9277 12.9376 13.8044 13.8081 13.8530 13.8553 13.9255 13.9343 14.0161 14.0438 14.0658 14.0727 14.2324 14.2372 14.3727 14.3861 14.4021 14.4068 14.5076 14.5095 14.5255 14.5281 14.5483 14.5798 14.7161 14.7172 14.7263 14.7380 14.8320 14.8383 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1599 ( 17890 PWs) bands (ev): -66.5334 -66.5334 -66.5334 -66.5334 -43.1287 -43.1287 -43.1286 -43.1286 -43.1252 -43.1252 -43.1252 -43.1252 -43.0658 -43.0658 -43.0657 -43.0657 -37.1634 -37.1634 -37.1634 -37.1634 -33.2997 -33.2997 -33.2997 -33.2997 -33.2485 -33.2485 -33.2484 -33.2484 -20.7322 -20.7321 -20.7321 -20.7319 -20.7188 -20.7186 -20.7185 -20.7183 -20.6671 -20.6671 -20.6671 -20.6670 -18.6994 -18.6994 -18.6992 -18.6991 -18.6756 -18.6753 -18.6752 -18.6750 -18.6550 -18.6548 -18.6546 -18.6544 -18.5793 -18.5792 -18.5777 -18.5776 -18.5609 -18.5609 -18.5599 -18.5598 -18.5226 -18.5226 -18.5222 -18.5221 -1.9884 -1.9856 -1.9426 -1.9376 -1.7910 -1.7841 -1.7681 -1.7635 -1.5178 -1.5175 -1.4409 -1.4401 -1.3539 -1.3521 -1.3494 -1.3493 -1.1997 -1.1979 -1.1907 -1.1871 -1.1430 -1.1411 -1.0901 -1.0891 5.7948 5.7964 5.8622 5.8641 6.0685 6.0706 6.1723 6.1862 6.3562 6.3623 6.4150 6.4261 6.5989 6.6078 6.6929 6.7122 6.7613 6.7621 6.8296 6.8411 6.9541 6.9745 7.0392 7.0670 7.2395 7.2481 7.3687 7.4012 7.5769 7.6041 7.7330 7.7463 7.7750 7.7809 7.8419 7.8864 8.0457 8.0484 8.0835 8.1037 8.2529 8.2609 8.3536 8.3804 8.5676 8.6002 8.7991 8.8189 8.8282 8.8364 8.8443 8.8655 8.9153 8.9531 9.0984 9.1161 9.3127 9.3561 9.4468 9.4615 9.5391 9.5598 9.5949 9.6526 9.7831 9.8098 9.8758 9.9074 9.9312 9.9546 10.0558 10.0650 10.2235 10.2494 10.3198 10.3665 10.3947 10.4490 10.5358 10.5626 10.7110 10.7334 10.7603 10.8252 10.8827 10.8956 10.9910 11.0351 11.1337 11.1365 11.1933 11.2117 11.9200 11.9409 11.9530 11.9638 12.3776 12.3823 12.4352 12.4496 12.6438 12.6560 12.8074 12.8186 13.8467 13.8633 13.9368 13.9453 14.0030 14.0165 14.0668 14.0742 14.0787 14.0912 14.1584 14.1784 14.2223 14.2477 14.3271 14.3446 14.3555 14.3883 14.4077 14.4103 14.5089 14.5245 14.5954 14.6088 14.8677 14.8764 15.0102 15.0324 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.2448 ev ! total energy = -1412.28976366 Ry Harris-Foulkes estimate = -1412.28976367 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -514.38328679 Ry hartree contribution = 339.67324644 Ry xc contribution = -249.51673583 Ry ewald contribution = -988.06241693 Ry smearing contrib. (-TS) = -0.00057056 Ry convergence has been achieved in 11 iterations Writing output data file Nb3RhSe6.save init_run : 13.13s CPU 8.80s WALL ( 1 calls) electrons : 366.06s CPU 262.04s WALL ( 1 calls) Called by init_run: wfcinit : 10.48s CPU 7.09s WALL ( 1 calls) potinit : 0.27s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 281.71s CPU 216.40s WALL ( 12 calls) sum_band : 73.40s CPU 38.93s WALL ( 12 calls) v_of_rho : 0.35s CPU 0.18s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.33s CPU 0.17s WALL ( 12 calls) newd : 10.69s CPU 6.61s WALL ( 12 calls) mix_rho : 0.29s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.16s CPU 0.62s WALL ( 250 calls) cegterg : 268.20s CPU 209.28s WALL ( 120 calls) Called by sum_band: sum_band:bec : 4.95s CPU 2.53s WALL ( 120 calls) addusdens : 7.02s CPU 4.71s WALL ( 12 calls) Called by *egterg: h_psi : 174.22s CPU 114.35s WALL ( 560 calls) s_psi : 13.94s CPU 13.99s WALL ( 560 calls) g_psi : 0.34s CPU 0.35s WALL ( 430 calls) cdiaghg : 49.10s CPU 49.78s WALL ( 540 calls) cegterg:over : 12.58s CPU 12.55s WALL ( 430 calls) cegterg:upda : 11.70s CPU 11.88s WALL ( 430 calls) cegterg:last : 4.29s CPU 4.32s WALL ( 120 calls) cdiaghg:chol : 3.29s CPU 3.35s WALL ( 540 calls) cdiaghg:inve : 2.51s CPU 2.54s WALL ( 540 calls) cdiaghg:para : 4.87s CPU 4.84s WALL ( 1080 calls) Called by h_psi: h_psi:vloc : 147.57s CPU 88.05s WALL ( 560 calls) h_psi:vnl : 25.53s CPU 25.46s WALL ( 560 calls) add_vuspsi : 12.72s CPU 12.81s WALL ( 560 calls) General routines calbec : 26.30s CPU 19.54s WALL ( 680 calls) fft : 1.22s CPU 0.64s WALL ( 366 calls) ffts : 0.25s CPU 0.13s WALL ( 96 calls) fftw : 180.86s CPU 103.08s WALL ( 329940 calls) interpolate : 0.46s CPU 0.24s WALL ( 96 calls) Parallel routines fft_scatter : 59.54s CPU 39.22s WALL ( 330402 calls) PWSCF : 6m27.32s CPU 4m41.73s WALL This run was terminated on: 18:31: 0 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=