Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:16:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 94 26 3388 3388 494 Max 95 95 27 3393 3393 497 Sum 3397 3397 949 122025 122025 17833 bravais-lattice index = 14 lattice parameter (alat) = 11.5613 a.u. unit-cell volume = 1261.9376 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.561344 celldm(2)= 1.000000 celldm(3)= 0.816607 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.816607 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.224580 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Co 17.00 58.93320 Co( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 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 ) ( 0.4083034 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4083034 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4083034 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4083034 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083034 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083034 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083034 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083034 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2449159), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4898319), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2449159), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4898319), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2449159), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4898319), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2449159), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4898319), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2449159), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4898319), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2449159), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4898319), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 122025 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.35 Mb ( 864, 178) NL pseudopotentials 2.69 Mb ( 432, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3390) G-vector shells 0.01 Mb ( 1510) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.39 Mb ( 864, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 2.22 Mb ( 408, 2, 178) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 147.98850, renormalised to 148.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 99.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.60E-04, avg # of iterations = 1.3 total cpu time spent up to now is 48.8 secs total energy = -1534.49077477 Ry Harris-Foulkes estimate = -1535.44226964 Ry estimated scf accuracy < 1.27061908 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-04, avg # of iterations = 3.0 total cpu time spent up to now is 72.8 secs total energy = -1533.90957380 Ry Harris-Foulkes estimate = -1535.66245947 Ry estimated scf accuracy < 5.05333757 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-04, avg # of iterations = 6.1 total cpu time spent up to now is 103.0 secs total energy = -1532.99662028 Ry Harris-Foulkes estimate = -1536.61875669 Ry estimated scf accuracy < 44.07702746 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-04, avg # of iterations = 4.8 total cpu time spent up to now is 132.3 secs total energy = -1534.96749022 Ry Harris-Foulkes estimate = -1535.10495856 Ry estimated scf accuracy < 0.85634329 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 149.8 secs total energy = -1535.01204935 Ry Harris-Foulkes estimate = -1535.02679154 Ry estimated scf accuracy < 0.17112643 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 1.6 total cpu time spent up to now is 166.5 secs total energy = -1535.01349688 Ry Harris-Foulkes estimate = -1535.01797577 Ry estimated scf accuracy < 0.05812187 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-05, avg # of iterations = 1.4 total cpu time spent up to now is 182.9 secs total energy = -1535.01473293 Ry Harris-Foulkes estimate = -1535.01543497 Ry estimated scf accuracy < 0.00821802 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 6.3 total cpu time spent up to now is 207.3 secs total energy = -1535.01562803 Ry Harris-Foulkes estimate = -1535.01563658 Ry estimated scf accuracy < 0.00003226 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 4.8 total cpu time spent up to now is 235.4 secs total energy = -1535.01565971 Ry Harris-Foulkes estimate = -1535.01566163 Ry estimated scf accuracy < 0.00001530 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.2 total cpu time spent up to now is 251.6 secs total energy = -1535.01566031 Ry Harris-Foulkes estimate = -1535.01566043 Ry estimated scf accuracy < 0.00000099 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 3.1 total cpu time spent up to now is 272.0 secs total energy = -1535.01566043 Ry Harris-Foulkes estimate = -1535.01566045 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 3.4 total cpu time spent up to now is 293.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15303 PWs) bands (ev): -73.7786 -73.7786 -73.7582 -73.7582 -39.4683 -39.4683 -39.4200 -39.4200 -37.7844 -37.7844 -37.7052 -37.7052 -37.6749 -37.6749 -37.6627 -37.6627 -36.5666 -36.5666 -36.4593 -36.4593 -36.4429 -36.4429 -36.4392 -36.4392 -36.4365 -36.4365 -36.4215 -36.4215 -36.3652 -36.3652 -36.3647 -36.3647 -14.1687 -14.1687 -14.1653 -14.1653 -14.1016 -14.1016 -14.0398 -14.0398 -14.0306 -14.0306 -14.0253 -14.0253 -14.0157 -14.0157 -13.7346 -13.7346 -12.2205 -12.2205 -12.1903 -12.1903 -12.1741 -12.1741 -12.0742 -12.0742 -12.0564 -12.0564 -12.0185 -12.0185 -11.9973 -11.9973 -11.9799 -11.9799 -11.9384 -11.9384 -11.9322 -11.9322 -11.8781 -11.8781 -11.6918 -11.6918 -11.6714 -11.6714 -11.6544 -11.6544 -11.5158 -11.5158 -11.4589 -11.4589 4.6861 4.6861 8.5454 8.5454 10.5620 10.5620 12.2376 12.2376 12.2706 12.2706 12.5848 12.5848 14.0385 14.0385 14.0481 14.0481 14.3830 14.3830 14.8742 14.8742 14.9552 14.9552 14.9751 14.9751 15.1059 15.1059 15.3673 15.3673 15.5990 15.5990 15.6166 15.6166 15.8009 15.8009 15.8036 15.8036 15.8377 15.8377 16.2364 16.2364 16.2764 16.2764 16.4173 16.4173 16.5136 16.5136 16.7116 16.7116 16.8578 16.8578 17.2561 17.2561 17.2564 17.2564 17.2682 17.2682 17.3887 17.3887 17.4470 17.4470 17.5863 17.5863 17.7970 17.7970 17.8050 17.8050 17.8617 17.8617 18.0330 18.0330 18.6049 18.6049 18.7858 18.7858 19.2251 19.2251 19.2906 19.2906 19.3208 19.3208 19.3717 19.3717 19.3959 19.3959 19.5444 19.5444 19.7778 19.7778 19.8233 19.8233 20.3807 20.3807 20.8794 20.8794 20.9159 20.9159 21.0064 21.0064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 15223 PWs) bands (ev): -73.7767 -73.7767 -73.7589 -73.7589 -39.4629 -39.4629 -39.4241 -39.4241 -37.7731 -37.7731 -37.7024 -37.7024 -37.6776 -37.6776 -37.6750 -37.6750 -36.5528 -36.5528 -36.4571 -36.4571 -36.4386 -36.4386 -36.4357 -36.4357 -36.4353 -36.4353 -36.4322 -36.4322 -36.3727 -36.3727 -36.3718 -36.3718 -14.1594 -14.1594 -14.1514 -14.1514 -14.0638 -14.0638 -14.0560 -14.0560 -14.0427 -14.0427 -14.0381 -14.0381 -14.0203 -14.0203 -13.7634 -13.7634 -12.2085 -12.2085 -12.1932 -12.1932 -12.1544 -12.1544 -12.1099 -12.1099 -12.0808 -12.0808 -12.0495 -12.0495 -11.9801 -11.9801 -11.9485 -11.9485 -11.9167 -11.9167 -11.8903 -11.8903 -11.8551 -11.8551 -11.7073 -11.7073 -11.6713 -11.6713 -11.6274 -11.6274 -11.5242 -11.5242 -11.5208 -11.5208 4.8927 4.8927 7.6575 7.6575 11.6719 11.6719 12.3328 12.3328 12.3594 12.3594 12.8569 12.8569 13.7138 13.7138 13.7196 13.7196 14.6365 14.6365 14.8175 14.8175 15.0088 15.0088 15.1446 15.1446 15.1573 15.1573 15.1863 15.1863 15.3873 15.3873 15.5748 15.5748 15.6494 15.6494 15.9285 15.9285 15.9376 15.9376 16.3800 16.3800 16.4267 16.4267 16.4298 16.4298 16.5973 16.5973 16.8889 16.8889 16.9214 16.9214 17.0383 17.0383 17.0817 17.0817 17.2256 17.2256 17.2371 17.2371 17.2379 17.2379 17.5098 17.5098 17.5698 17.5698 17.9016 17.9016 18.2460 18.2460 18.2543 18.2543 18.5241 18.5241 18.7526 18.7526 19.1332 19.1332 19.2012 19.2012 19.2085 19.2085 19.5807 19.5807 19.5821 19.5821 19.7001 19.7001 19.7807 19.7807 19.7948 19.7948 19.9833 19.9833 20.5875 20.5875 20.6383 20.6383 21.0642 21.0642 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 0.0039 0.0039 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4898 ( 15279 PWs) bands (ev): -73.7717 -73.7717 -73.7650 -73.7650 -39.4503 -39.4503 -39.4355 -39.4355 -37.7440 -37.7440 -37.7065 -37.7065 -37.6948 -37.6948 -37.6853 -37.6853 -36.5167 -36.5167 -36.4719 -36.4719 -36.4513 -36.4513 -36.4443 -36.4443 -36.4162 -36.4162 -36.4136 -36.4136 -36.3922 -36.3922 -36.3906 -36.3906 -14.1322 -14.1322 -14.1154 -14.1154 -14.0944 -14.0944 -14.0740 -14.0740 -14.0547 -14.0547 -14.0433 -14.0433 -13.9573 -13.9573 -13.8448 -13.8448 -12.1915 -12.1915 -12.1890 -12.1890 -12.1637 -12.1637 -12.1513 -12.1513 -12.0753 -12.0753 -12.0634 -12.0634 -11.9379 -11.9379 -11.9186 -11.9186 -11.8823 -11.8823 -11.8444 -11.8444 -11.7944 -11.7944 -11.7610 -11.7610 -11.6679 -11.6679 -11.6404 -11.6404 -11.5862 -11.5862 -11.5483 -11.5483 5.4956 5.4956 6.4492 6.4492 12.6357 12.6357 12.6492 12.6492 13.1388 13.1388 13.1407 13.1407 13.3529 13.3529 13.5098 13.5098 14.5703 14.5703 14.5755 14.5755 15.0299 15.0299 15.2737 15.2737 15.4719 15.4719 15.4835 15.4835 15.4843 15.4843 15.5192 15.5192 15.7041 15.7041 15.8374 15.8374 15.8485 15.8485 16.0293 16.0293 16.3571 16.3571 16.3889 16.3889 16.5457 16.5457 16.5970 16.5970 16.7622 16.7622 16.8116 16.8116 17.0783 17.0783 17.1345 17.1345 17.1940 17.1940 17.2497 17.2497 17.6237 17.6237 17.6709 17.6709 17.8431 17.8431 17.8925 17.8925 18.0605 18.0605 18.7588 18.7588 18.7744 18.7744 19.0236 19.0236 19.1988 19.1988 19.2707 19.2707 19.4759 19.4759 19.5648 19.5648 19.7762 19.7762 19.8408 19.8408 19.9068 19.9068 19.9149 19.9149 20.6582 20.6582 20.9118 20.9118 20.9507 20.9507 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 0.9997 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 k = 0.0000 0.2500-0.0000 ( 15253 PWs) bands (ev): -73.7787 -73.7787 -73.7574 -73.7574 -39.4681 -39.4681 -39.4200 -39.4200 -37.7842 -37.7842 -37.7054 -37.7054 -37.6747 -37.6747 -37.6628 -37.6628 -36.5541 -36.5541 -36.4790 -36.4790 -36.4593 -36.4593 -36.4482 -36.4482 -36.4082 -36.4082 -36.4062 -36.4062 -36.3711 -36.3711 -36.3695 -36.3695 -14.1607 -14.1607 -14.1555 -14.1555 -14.1083 -14.1083 -14.0959 -14.0959 -14.0330 -14.0330 -14.0277 -14.0277 -13.9339 -13.9339 -13.7621 -13.7621 -12.2060 -12.2060 -12.1864 -12.1864 -12.1770 -12.1770 -12.1111 -12.1111 -12.0778 -12.0778 -12.0492 -12.0492 -11.9719 -11.9719 -11.9600 -11.9600 -11.9355 -11.9355 -11.8796 -11.8796 -11.8503 -11.8503 -11.7303 -11.7303 -11.6746 -11.6746 -11.6167 -11.6167 -11.5520 -11.5520 -11.4829 -11.4829 4.7177 4.7177 8.5607 8.5607 10.5996 10.5996 11.7178 11.7178 12.3614 12.3614 13.2613 13.2613 13.8426 13.8426 14.0815 14.0815 14.1925 14.1925 14.8599 14.8599 14.8845 14.8845 15.0105 15.0105 15.0802 15.0802 15.3133 15.3133 15.4651 15.4651 15.6999 15.6999 15.7194 15.7194 15.7748 15.7748 15.8697 15.8697 15.9187 15.9187 16.3315 16.3315 16.5305 16.5305 16.5501 16.5501 16.6444 16.6444 16.9618 16.9618 17.0614 17.0614 17.1938 17.1938 17.3300 17.3300 17.3888 17.3888 17.4194 17.4194 17.6222 17.6222 17.6409 17.6409 17.8055 17.8055 17.9563 17.9563 18.5149 18.5149 18.7647 18.7647 19.0144 19.0144 19.0716 19.0716 19.1257 19.1257 19.2481 19.2481 19.2949 19.2949 19.4022 19.4022 19.7296 19.7296 20.1553 20.1553 20.3842 20.3842 20.4202 20.4202 20.4325 20.4325 21.0578 21.0578 21.1975 21.1975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2449 ( 15273 PWs) bands (ev): -73.7769 -73.7769 -73.7596 -73.7596 -39.4631 -39.4631 -39.4242 -39.4242 -37.7732 -37.7732 -37.7025 -37.7025 -37.6777 -37.6777 -37.6751 -37.6751 -36.5413 -36.5413 -36.4726 -36.4726 -36.4571 -36.4571 -36.4476 -36.4476 -36.4155 -36.4155 -36.4075 -36.4075 -36.3785 -36.3785 -36.3761 -36.3761 -14.1520 -14.1520 -14.1420 -14.1420 -14.1029 -14.1029 -14.0771 -14.0771 -14.0407 -14.0407 -14.0340 -14.0340 -13.9525 -13.9525 -13.7897 -13.7897 -12.2077 -12.2077 -12.1804 -12.1804 -12.1533 -12.1533 -12.1256 -12.1256 -12.0958 -12.0958 -12.0643 -12.0643 -11.9646 -11.9646 -11.9284 -11.9284 -11.9016 -11.9016 -11.8739 -11.8739 -11.8377 -11.8377 -11.7343 -11.7343 -11.6674 -11.6674 -11.6137 -11.6137 -11.5796 -11.5796 -11.5176 -11.5176 4.9183 4.9183 7.6607 7.6607 11.7443 11.7443 11.9312 11.9312 12.4110 12.4110 13.4118 13.4118 13.6622 13.6622 13.6922 13.6922 14.4873 14.4873 14.8863 14.8863 14.9696 14.9696 14.9904 14.9904 15.2052 15.2052 15.3060 15.3060 15.4531 15.4531 15.4770 15.4770 15.5656 15.5656 15.7882 15.7882 16.0007 16.0007 16.1219 16.1219 16.4197 16.4197 16.5448 16.5448 16.5855 16.5855 16.6426 16.6426 16.7393 16.7393 16.9958 16.9958 17.0633 17.0633 17.2361 17.2361 17.2827 17.2827 17.3909 17.3909 17.4729 17.4729 17.6188 17.6188 18.0174 18.0174 18.1405 18.1405 18.2060 18.2060 18.4183 18.4183 18.6699 18.6699 19.1289 19.1289 19.1800 19.1800 19.4346 19.4346 19.6443 19.6443 19.8063 19.8063 19.9115 19.9115 20.0151 20.0151 20.1981 20.1981 20.2764 20.2764 20.4063 20.4063 20.9647 20.9647 21.1326 21.1326 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 0.9008 0.9008 0.0687 0.0687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4898 ( 15248 PWs) bands (ev): -73.7715 -73.7715 -73.7647 -73.7647 -39.4502 -39.4502 -39.4354 -39.4354 -37.7439 -37.7439 -37.7065 -37.7065 -37.6948 -37.6948 -37.6853 -37.6853 -36.5079 -36.5079 -36.4684 -36.4684 -36.4592 -36.4592 -36.4539 -36.4539 -36.4121 -36.4121 -36.4070 -36.4070 -36.3954 -36.3954 -36.3928 -36.3928 -14.1286 -14.1286 -14.1164 -14.1164 -14.1120 -14.1120 -14.0828 -14.0828 -14.0390 -14.0390 -13.9984 -13.9984 -13.9696 -13.9696 -13.8666 -13.8666 -12.2091 -12.2091 -12.1876 -12.1876 -12.1619 -12.1619 -12.1329 -12.1329 -12.0752 -12.0752 -12.0434 -12.0434 -11.9332 -11.9332 -11.9140 -11.9140 -11.8722 -11.8722 -11.8476 -11.8476 -11.8014 -11.8014 -11.7724 -11.7724 -11.6605 -11.6605 -11.6454 -11.6454 -11.6023 -11.6023 -11.5628 -11.5628 5.5078 5.5078 6.4508 6.4508 12.4897 12.4897 12.6125 12.6125 13.0230 13.0230 13.1567 13.1567 13.5772 13.5772 13.9375 13.9375 14.6894 14.6894 14.7111 14.7111 14.8206 14.8206 15.1640 15.1640 15.3449 15.3449 15.5035 15.5035 15.5147 15.5147 15.5700 15.5700 15.7782 15.7782 15.8441 15.8441 15.8916 15.8916 15.9781 15.9781 16.2051 16.2051 16.2293 16.2293 16.4291 16.4291 16.4906 16.4906 16.5265 16.5265 16.6195 16.6195 16.8391 16.8391 17.1101 17.1101 17.1476 17.1476 17.2558 17.2558 17.4894 17.4894 17.8245 17.8245 17.8802 17.8802 17.9856 17.9856 18.3956 18.3956 18.5350 18.5350 18.8381 18.8381 18.9155 18.9155 19.1009 19.1009 19.2436 19.2436 19.2966 19.2966 19.7759 19.7759 20.1469 20.1469 20.2643 20.2643 20.3964 20.3964 20.5063 20.5063 20.7234 20.7234 20.7589 20.7589 20.8714 20.8714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 15272 PWs) bands (ev): -73.7789 -73.7789 -73.7575 -73.7575 -39.4681 -39.4681 -39.4201 -39.4201 -37.7841 -37.7841 -37.7057 -37.7057 -37.6748 -37.6748 -37.6628 -37.6628 -36.5249 -36.5249 -36.5173 -36.5173 -36.4591 -36.4591 -36.4528 -36.4528 -36.3881 -36.3881 -36.3869 -36.3869 -36.3835 -36.3835 -36.3831 -36.3831 -14.1419 -14.1419 -14.1390 -14.1390 -14.1282 -14.1282 -14.1271 -14.1271 -14.0333 -14.0333 -14.0299 -14.0299 -13.8376 -13.8376 -13.8355 -13.8355 -12.1880 -12.1880 -12.1782 -12.1782 -12.1641 -12.1641 -12.1609 -12.1609 -12.0828 -12.0828 -12.0786 -12.0786 -11.9736 -11.9736 -11.9676 -11.9676 -11.8639 -11.8639 -11.8537 -11.8537 -11.8005 -11.8005 -11.7935 -11.7935 -11.6477 -11.6477 -11.6355 -11.6355 -11.5455 -11.5455 -11.5363 -11.5363 4.7497 4.7497 8.5762 8.5762 10.6369 10.6369 11.4639 11.4639 12.4920 12.4920 13.6703 13.6703 13.6967 13.6967 14.0872 14.0872 14.1217 14.1217 14.6587 14.6587 14.8722 14.8722 14.9005 14.9005 15.1267 15.1267 15.3798 15.3798 15.4035 15.4035 15.4418 15.4418 15.4826 15.4826 15.7734 15.7734 15.9024 15.9024 16.0647 16.0647 16.0925 16.0925 16.3337 16.3337 16.6795 16.6795 16.7261 16.7261 17.1221 17.1221 17.2558 17.2558 17.2839 17.2839 17.3511 17.3511 17.5236 17.5236 17.5330 17.5330 17.6191 17.6191 17.6612 17.6612 17.7462 17.7462 17.9219 17.9219 18.3808 18.3808 18.6447 18.6447 18.8895 18.8895 18.8948 18.8948 19.2544 19.2544 19.2675 19.2675 19.4264 19.4264 19.7612 19.7612 19.8297 19.8297 20.0955 20.0955 20.3610 20.3610 20.9267 20.9267 21.0191 21.0191 21.0698 21.0698 21.1003 21.1003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2449 ( 15260 PWs) bands (ev): -73.7769 -73.7769 -73.7595 -73.7595 -39.4630 -39.4630 -39.4242 -39.4242 -37.7732 -37.7732 -37.7026 -37.7026 -37.6777 -37.6777 -37.6751 -37.6751 -36.5142 -36.5142 -36.5077 -36.5077 -36.4571 -36.4571 -36.4523 -36.4523 -36.3951 -36.3951 -36.3944 -36.3944 -36.3880 -36.3880 -36.3874 -36.3874 -14.1380 -14.1380 -14.1367 -14.1367 -14.1128 -14.1128 -14.1057 -14.1057 -14.0386 -14.0386 -14.0337 -14.0337 -13.8643 -13.8643 -13.8573 -13.8573 -12.2031 -12.2031 -12.1728 -12.1728 -12.1406 -12.1406 -12.1379 -12.1379 -12.1072 -12.1072 -12.0953 -12.0953 -11.9461 -11.9461 -11.9209 -11.9209 -11.8764 -11.8764 -11.8564 -11.8564 -11.7891 -11.7891 -11.7785 -11.7785 -11.6653 -11.6653 -11.6482 -11.6482 -11.5721 -11.5721 -11.5441 -11.5441 4.9441 4.9441 7.6638 7.6638 11.7175 11.7175 11.8204 11.8204 12.4851 12.4851 13.4578 13.4578 13.6752 13.6752 14.0912 14.0912 14.3071 14.3071 14.7585 14.7585 14.8883 14.8883 15.0898 15.0898 15.1904 15.1904 15.2296 15.2296 15.3493 15.3493 15.4500 15.4500 15.6488 15.6488 15.6724 15.6724 15.8277 15.8277 15.9243 15.9243 16.2685 16.2685 16.6059 16.6059 16.6241 16.6241 16.7564 16.7564 16.7687 16.7687 16.9570 16.9570 17.1100 17.1100 17.1638 17.1638 17.4578 17.4578 17.4835 17.4835 17.6021 17.6021 17.6779 17.6779 17.8320 17.8320 17.9338 17.9338 18.1948 18.1948 18.3779 18.3779 18.6184 18.6184 18.8215 18.8215 19.3470 19.3470 19.5950 19.5950 19.6804 19.6804 19.8503 19.8503 20.0529 20.0529 20.1432 20.1432 20.6254 20.6254 20.7421 20.7421 20.7532 20.7532 21.0201 21.0201 21.1407 21.1408 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 0.1440 0.1440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4898 ( 15218 PWs) bands (ev): -73.7711 -73.7711 -73.7647 -73.7647 -39.4502 -39.4502 -39.4353 -39.4353 -37.7439 -37.7439 -37.7064 -37.7064 -37.6948 -37.6948 -37.6853 -37.6853 -36.4874 -36.4874 -36.4836 -36.4836 -36.4617 -36.4617 -36.4596 -36.4596 -36.4060 -36.4060 -36.4023 -36.4023 -36.3994 -36.3994 -36.3967 -36.3967 -14.1274 -14.1274 -14.1222 -14.1222 -14.1064 -14.1064 -14.0985 -14.0985 -14.0078 -14.0078 -13.9980 -13.9980 -13.9306 -13.9306 -13.9197 -13.9197 -12.2085 -12.2085 -12.1915 -12.1915 -12.1602 -12.1602 -12.1498 -12.1498 -12.0408 -12.0408 -12.0160 -12.0160 -11.9481 -11.9481 -11.9088 -11.9088 -11.8728 -11.8728 -11.8402 -11.8402 -11.8061 -11.8061 -11.7835 -11.7835 -11.6637 -11.6637 -11.6394 -11.6394 -11.6142 -11.6142 -11.5843 -11.5843 5.5200 5.5200 6.4522 6.4522 12.4087 12.4087 12.5843 12.5843 12.9308 12.9308 13.2673 13.2673 13.7437 13.7437 14.4101 14.4101 14.6220 14.6220 14.7399 14.7399 14.9131 14.9131 15.2414 15.2414 15.2593 15.2593 15.3285 15.3285 15.4439 15.4439 15.5321 15.5321 15.5696 15.5696 15.7364 15.7364 15.7924 15.7924 15.9163 15.9163 15.9417 15.9417 16.0394 16.0394 16.3020 16.3020 16.4011 16.4011 16.6827 16.6827 16.8699 16.8699 16.9148 16.9148 17.1507 17.1507 17.1999 17.1999 17.3638 17.3638 17.5573 17.5573 17.7751 17.7751 17.8697 17.8697 17.9762 17.9762 18.2027 18.2027 18.2444 18.2444 18.4086 18.4086 18.6081 18.6081 19.3102 19.3102 19.5132 19.5132 19.7575 19.7575 19.8966 19.8966 20.3384 20.3384 20.5297 20.5297 20.6342 20.6342 20.7787 20.7787 20.8018 20.8018 21.0207 21.0207 21.0591 21.0591 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 0.0858 0.0858 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 15255 PWs) bands (ev): -73.7787 -73.7787 -73.7575 -73.7575 -39.4681 -39.4681 -39.4200 -39.4200 -37.7841 -37.7841 -37.7055 -37.7055 -37.6748 -37.6748 -37.6628 -37.6628 -36.5435 -36.5435 -36.4910 -36.4910 -36.4584 -36.4584 -36.4443 -36.4443 -36.4234 -36.4234 -36.3862 -36.3862 -36.3845 -36.3845 -36.3643 -36.3643 -14.1677 -14.1677 -14.1356 -14.1356 -14.1324 -14.1324 -14.0899 -14.0899 -14.0297 -14.0297 -14.0143 -14.0143 -13.9158 -13.9158 -13.7867 -13.7867 -12.1998 -12.1998 -12.1886 -12.1886 -12.1700 -12.1700 -12.1447 -12.1447 -12.0609 -12.0609 -12.0499 -12.0499 -11.9802 -11.9802 -11.9564 -11.9564 -11.9043 -11.9043 -11.8610 -11.8610 -11.8539 -11.8539 -11.7473 -11.7473 -11.6814 -11.6814 -11.6009 -11.6009 -11.5828 -11.5828 -11.4885 -11.4885 4.7445 4.7445 8.5726 8.5726 10.6301 10.6301 11.7745 11.7745 12.1024 12.1024 13.5006 13.5006 13.8669 13.8669 14.0545 14.0545 14.1977 14.1977 14.6743 14.6743 14.9614 14.9614 15.0835 15.0835 15.1153 15.1153 15.3184 15.3184 15.3416 15.3416 15.3476 15.3476 15.6920 15.6920 15.7397 15.7397 15.8899 15.8899 15.9403 15.9403 16.1692 16.1692 16.3565 16.3565 16.4417 16.4417 16.7728 16.7728 17.0905 17.0905 17.1972 17.1972 17.3023 17.3023 17.3489 17.3489 17.4146 17.4146 17.4894 17.4894 17.6240 17.6240 17.6633 17.6633 17.8640 17.8640 17.9388 17.9388 18.6192 18.6192 18.6738 18.6738 18.7116 18.7116 19.0584 19.0584 19.3402 19.3402 19.3977 19.3977 19.4980 19.4980 19.5092 19.5092 19.5218 19.5218 20.0044 20.0044 20.6423 20.6423 20.7023 20.7023 20.8354 20.8354 20.9584 20.9584 21.0787 21.0787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2449 ( 15254 PWs) bands (ev): -73.7767 -73.7767 -73.7595 -73.7595 -39.4630 -39.4630 -39.4242 -39.4242 -37.7732 -37.7732 -37.7026 -37.7026 -37.6777 -37.6777 -37.6751 -37.6751 -36.5316 -36.5316 -36.4842 -36.4842 -36.4560 -36.4560 -36.4369 -36.4369 -36.4333 -36.4333 -36.3919 -36.3919 -36.3900 -36.3900 -36.3720 -36.3720 -14.1555 -14.1555 -14.1302 -14.1302 -14.1206 -14.1206 -14.0669 -14.0669 -14.0374 -14.0374 -14.0271 -14.0271 -13.9358 -13.9358 -13.8132 -13.8132 -12.1992 -12.1992 -12.1808 -12.1808 -12.1612 -12.1612 -12.1322 -12.1322 -12.0796 -12.0796 -12.0638 -12.0638 -11.9625 -11.9625 -11.9330 -11.9330 -11.8937 -11.8937 -11.8645 -11.8645 -11.8297 -11.8297 -11.7564 -11.7564 -11.6659 -11.6659 -11.6209 -11.6209 -11.5950 -11.5950 -11.5159 -11.5159 4.9398 4.9398 7.6623 7.6623 11.8005 11.8005 11.9768 11.9768 12.2291 12.2291 13.4975 13.4975 13.6528 13.6528 13.7986 13.7986 14.5579 14.5579 14.8108 14.8108 14.9879 14.9879 15.0551 15.0551 15.1419 15.1419 15.2473 15.2473 15.2768 15.2768 15.4115 15.4115 15.5994 15.5994 15.7968 15.7968 16.0002 16.0002 16.0894 16.0894 16.1667 16.1667 16.4790 16.4790 16.5104 16.5104 16.7687 16.7687 16.8185 16.8185 16.9925 16.9925 17.0331 17.0331 17.1453 17.1453 17.1765 17.1765 17.3769 17.3769 17.6635 17.6635 17.7255 17.7255 17.8733 17.8733 18.2262 18.2262 18.2972 18.2972 18.4892 18.4892 18.5498 18.5498 19.0761 19.0761 19.2312 19.2312 19.5038 19.5038 19.6937 19.6937 19.7460 19.7460 19.8695 19.8695 20.2797 20.2797 20.2992 20.2992 20.4893 20.4893 20.7824 20.7824 20.8297 20.8297 20.9464 20.9464 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 0.0165 0.0165 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 k = 0.2500 0.2500 0.4898 ( 15236 PWs) bands (ev): -73.7715 -73.7715 -73.7645 -73.7645 -39.4502 -39.4502 -39.4354 -39.4354 -37.7439 -37.7439 -37.7065 -37.7065 -37.6949 -37.6949 -37.6853 -37.6853 -36.5007 -36.5007 -36.4706 -36.4706 -36.4594 -36.4594 -36.4550 -36.4550 -36.4173 -36.4173 -36.4017 -36.4017 -36.4000 -36.4000 -36.3921 -36.3921 -14.1252 -14.1252 -14.1198 -14.1198 -14.1085 -14.1085 -14.0723 -14.0723 -14.0321 -14.0321 -13.9902 -13.9902 -13.9763 -13.9763 -13.8859 -13.8859 -12.2083 -12.2083 -12.1822 -12.1822 -12.1519 -12.1519 -12.1170 -12.1170 -12.0747 -12.0747 -12.0505 -12.0505 -11.9417 -11.9417 -11.9007 -11.9007 -11.8759 -11.8759 -11.8608 -11.8608 -11.8076 -11.8076 -11.7802 -11.7802 -11.6572 -11.6572 -11.6420 -11.6420 -11.6091 -11.6091 -11.5682 -11.5682 5.5173 5.5173 6.4508 6.4508 12.4986 12.4986 12.5879 12.5879 13.0762 13.0762 13.1136 13.1136 13.6907 13.6907 14.0199 14.0199 14.4904 14.4904 14.8416 14.8416 15.1368 15.1368 15.2291 15.2291 15.3451 15.3451 15.3916 15.3916 15.4754 15.4754 15.4857 15.4857 15.6731 15.6731 15.7627 15.7627 15.8517 15.8517 15.8708 15.8708 16.0707 16.0707 16.1827 16.1827 16.3618 16.3618 16.3888 16.3888 16.5468 16.5468 16.7207 16.7207 16.8771 16.8771 16.9137 16.9137 17.1589 17.1589 17.2447 17.2447 17.5015 17.5015 17.7636 17.7636 18.0865 18.0865 18.1341 18.1341 18.2537 18.2537 18.5570 18.5570 18.7005 18.7005 18.7275 18.7275 19.0953 19.0953 19.4014 19.4014 19.5923 19.5923 20.0654 20.0654 20.1227 20.1227 20.2412 20.2412 20.4127 20.4127 20.6464 20.6464 20.6773 20.6773 20.8317 20.8317 21.1088 21.1088 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 0.9979 0.9979 0.9355 0.9355 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 15248 PWs) bands (ev): -73.7788 -73.7788 -73.7574 -73.7574 -39.4681 -39.4681 -39.4200 -39.4200 -37.7841 -37.7841 -37.7057 -37.7057 -37.6748 -37.6748 -37.6629 -37.6629 -36.5199 -36.5199 -36.5148 -36.5148 -36.4559 -36.4559 -36.4508 -36.4508 -36.4080 -36.4080 -36.4074 -36.4074 -36.3711 -36.3711 -36.3676 -36.3676 -14.1621 -14.1621 -14.1577 -14.1577 -14.1066 -14.1066 -14.0990 -14.0990 -14.0217 -14.0217 -14.0185 -14.0185 -13.8604 -13.8604 -13.8411 -13.8411 -12.1962 -12.1962 -12.1887 -12.1887 -12.1731 -12.1731 -12.1477 -12.1477 -12.0616 -12.0616 -12.0542 -12.0542 -11.9833 -11.9833 -11.9623 -11.9623 -11.8690 -11.8690 -11.8639 -11.8639 -11.7999 -11.7999 -11.7846 -11.7846 -11.6737 -11.6737 -11.6674 -11.6674 -11.5400 -11.5400 -11.5138 -11.5138 4.7717 4.7717 8.5846 8.5846 10.6611 10.6611 11.6623 11.6623 12.1710 12.1710 13.4997 13.4997 13.8464 13.8464 14.0942 14.0942 14.2896 14.2896 14.5361 14.5361 14.8576 14.8576 14.8874 14.8874 15.1342 15.1342 15.2262 15.2262 15.2621 15.2621 15.5841 15.5841 15.5957 15.5957 15.7999 15.7999 15.8736 15.8736 15.9323 15.9323 16.1066 16.1066 16.1983 16.1983 16.4346 16.4346 16.5933 16.5933 17.2828 17.2828 17.3168 17.3168 17.4074 17.4074 17.4411 17.4411 17.4720 17.4720 17.4893 17.4893 17.6361 17.6361 17.8850 17.8850 17.9377 17.9377 17.9771 17.9771 18.3872 18.3872 18.4298 18.4298 18.5529 18.5529 19.1667 19.1667 19.2645 19.2645 19.3407 19.3407 19.4480 19.4480 19.5556 19.5556 20.0000 20.0000 20.2459 20.2459 20.6685 20.6685 20.7320 20.7320 20.9317 20.9317 21.0066 21.0066 21.1578 21.1578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2449 ( 15236 PWs) bands (ev): -73.7767 -73.7767 -73.7593 -73.7593 -39.4630 -39.4630 -39.4242 -39.4242 -37.7731 -37.7731 -37.7027 -37.7027 -37.6777 -37.6777 -37.6751 -37.6751 -36.5101 -36.5101 -36.5057 -36.5057 -36.4525 -36.4525 -36.4486 -36.4486 -36.4136 -36.4136 -36.4121 -36.4121 -36.3784 -36.3784 -36.3749 -36.3749 -14.1517 -14.1517 -14.1471 -14.1471 -14.0916 -14.0916 -14.0827 -14.0827 -14.0326 -14.0326 -14.0278 -14.0278 -13.8838 -13.8838 -13.8650 -13.8650 -12.1945 -12.1945 -12.1836 -12.1836 -12.1595 -12.1595 -12.1224 -12.1224 -12.0827 -12.0827 -12.0731 -12.0731 -11.9522 -11.9522 -11.9368 -11.9368 -11.8811 -11.8811 -11.8537 -11.8537 -11.8050 -11.8050 -11.7881 -11.7881 -11.6742 -11.6742 -11.6639 -11.6639 -11.5611 -11.5611 -11.5301 -11.5301 4.9614 4.9614 7.6639 7.6639 11.8554 11.8554 11.8904 11.8904 12.2772 12.2772 13.4432 13.4432 13.6799 13.6799 13.9653 13.9653 14.5697 14.5697 14.6872 14.6872 14.8435 14.8435 14.9923 14.9923 15.0919 15.0919 15.1770 15.1770 15.2415 15.2415 15.5186 15.5186 15.7031 15.7031 15.8601 15.8601 15.9291 15.9291 15.9621 15.9621 16.2024 16.2024 16.3544 16.3544 16.4568 16.4568 16.5166 16.5166 16.8467 16.8467 16.9947 16.9947 17.1202 17.1202 17.2707 17.2707 17.3174 17.3174 17.5585 17.5585 17.6156 17.6156 17.8603 17.8603 17.8856 17.8856 18.0576 18.0576 18.1703 18.1703 18.4707 18.4707 18.6310 18.6310 18.7289 18.7289 19.2894 19.2894 19.5682 19.5682 19.8048 19.8048 19.8340 19.8340 19.9724 19.9724 20.1629 20.1629 20.5303 20.5303 20.6683 20.6683 20.8505 20.8505 21.0693 21.0693 21.1242 21.1242 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 0.9998 0.9998 0.5041 0.5041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4898 ( 15244 PWs) bands (ev): -73.7713 -73.7713 -73.7648 -73.7648 -39.4502 -39.4502 -39.4354 -39.4354 -37.7439 -37.7439 -37.7064 -37.7064 -37.6950 -37.6950 -37.6854 -37.6854 -36.4852 -36.4852 -36.4823 -36.4823 -36.4584 -36.4584 -36.4569 -36.4569 -36.4143 -36.4143 -36.4105 -36.4105 -36.3964 -36.3964 -36.3927 -36.3927 -14.1250 -14.1250 -14.1205 -14.1205 -14.0894 -14.0894 -14.0834 -14.0834 -14.0154 -14.0154 -14.0018 -14.0018 -13.9443 -13.9443 -13.9275 -13.9275 -12.2000 -12.2000 -12.1746 -12.1746 -12.1506 -12.1506 -12.1268 -12.1268 -12.0553 -12.0553 -12.0329 -12.0329 -11.9532 -11.9532 -11.9220 -11.9220 -11.8794 -11.8794 -11.8559 -11.8559 -11.8103 -11.8103 -11.7915 -11.7915 -11.6549 -11.6549 -11.6402 -11.6402 -11.6075 -11.6075 -11.5790 -11.5790 5.5267 5.5267 6.4507 6.4507 12.4965 12.4965 12.5857 12.5857 13.0286 13.0286 13.2403 13.2403 13.7786 13.7786 14.1258 14.1258 14.3143 14.3143 15.0357 15.0357 15.0716 15.0716 15.1880 15.1880 15.2725 15.2725 15.4216 15.4216 15.4375 15.4375 15.4745 15.4745 15.5875 15.5875 15.7711 15.7711 15.8442 15.8442 15.9078 15.9078 15.9696 15.9696 15.9881 15.9881 16.2449 16.2449 16.3982 16.3982 16.6210 16.6210 16.6585 16.6585 16.8063 16.8063 17.0820 17.0820 17.1512 17.1512 17.5256 17.5256 17.7421 17.7421 17.7886 17.7886 17.8237 17.8237 18.1529 18.1529 18.1875 18.1875 18.2655 18.2655 18.4031 18.4031 18.4463 18.4463 19.3293 19.3293 19.7625 19.7625 19.9505 19.9505 20.0064 20.0064 20.2495 20.2495 20.2816 20.2816 20.3957 20.3957 20.5922 20.5922 20.9340 20.9340 21.0023 21.0023 21.0258 21.0258 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 0.7846 0.7846 0.2226 0.2226 0.0009 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 k =-0.5000-0.5000 0.0000 ( 15248 PWs) bands (ev): -73.7792 -73.7792 -73.7570 -73.7570 -39.4680 -39.4680 -39.4202 -39.4202 -37.7840 -37.7840 -37.7059 -37.7059 -37.6747 -37.6747 -37.6630 -37.6630 -36.5156 -36.5156 -36.5111 -36.5111 -36.4507 -36.4507 -36.4471 -36.4471 -36.4216 -36.4216 -36.4216 -36.4216 -36.3665 -36.3665 -36.3612 -36.3612 -14.1707 -14.1707 -14.1658 -14.1658 -14.0954 -14.0954 -14.0862 -14.0862 -14.0047 -14.0047 -14.0019 -14.0019 -13.8843 -13.8843 -13.8528 -13.8528 -12.2065 -12.2065 -12.2005 -12.2005 -12.1670 -12.1670 -12.1378 -12.1378 -12.0455 -12.0455 -12.0357 -12.0357 -11.9852 -11.9852 -11.9419 -11.9419 -11.9075 -11.9075 -11.8715 -11.8715 -11.7794 -11.7794 -11.7705 -11.7705 -11.7119 -11.7119 -11.6945 -11.6945 -11.5325 -11.5325 -11.5006 -11.5006 4.7940 4.7940 8.5931 8.5931 10.6880 10.6880 11.9080 11.9080 11.9526 11.9526 13.2388 13.2388 14.0633 14.0633 14.0726 14.0726 14.5002 14.5002 14.5058 14.5058 14.5376 14.5376 14.6861 14.6861 14.9264 14.9264 15.0227 15.0227 15.4105 15.4105 15.6721 15.6721 15.7068 15.7068 15.9229 15.9229 16.0055 16.0055 16.1076 16.1076 16.1103 16.1103 16.2475 16.2475 16.2977 16.2977 16.3263 16.3263 17.1460 17.1460 17.3427 17.3427 17.3455 17.3455 17.4671 17.4671 17.5749 17.5749 17.7400 17.7400 17.7585 17.7585 17.9765 17.9765 17.9926 17.9926 18.0063 18.0063 18.0709 18.0709 18.3541 18.3541 18.4050 18.4050 19.2453 19.2453 19.2915 19.2915 19.4519 19.4519 19.4773 19.4773 19.7150 19.7150 20.0046 20.0046 20.1637 20.1637 20.5147 20.5147 20.6200 20.6200 20.8155 20.8155 21.2714 21.2714 21.3746 21.3746 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2449 ( 15216 PWs) bands (ev): -73.7765 -73.7765 -73.7592 -73.7592 -39.4630 -39.4630 -39.4241 -39.4241 -37.7731 -37.7731 -37.7028 -37.7028 -37.6776 -37.6776 -37.6751 -37.6751 -36.5068 -36.5068 -36.5027 -36.5027 -36.4427 -36.4427 -36.4389 -36.4389 -36.4307 -36.4307 -36.4303 -36.4303 -36.3746 -36.3746 -36.3693 -36.3693 -14.1582 -14.1582 -14.1524 -14.1524 -14.0794 -14.0794 -14.0680 -14.0680 -14.0200 -14.0200 -14.0171 -14.0171 -13.9059 -13.9059 -13.8768 -13.8768 -12.1899 -12.1899 -12.1863 -12.1863 -12.1674 -12.1674 -12.1146 -12.1146 -12.0585 -12.0585 -12.0549 -12.0549 -11.9552 -11.9552 -11.9356 -11.9356 -11.9096 -11.9096 -11.8580 -11.8580 -11.8175 -11.8175 -11.7945 -11.7945 -11.6806 -11.6806 -11.6756 -11.6756 -11.5525 -11.5525 -11.5194 -11.5194 4.9789 4.9789 7.6640 7.6640 11.9016 11.9016 12.0806 12.0806 12.1196 12.1196 13.3964 13.3964 13.7995 13.7995 13.7998 13.7998 14.5454 14.5454 14.7104 14.7104 14.7885 14.7885 14.7901 14.7901 14.8526 14.8526 15.0823 15.0823 15.5669 15.5669 15.5799 15.5799 15.7776 15.7776 15.8267 15.8267 15.9932 15.9932 16.1628 16.1628 16.2275 16.2275 16.2456 16.2456 16.3197 16.3197 16.3501 16.3501 16.7825 16.7825 17.1124 17.1124 17.1318 17.1318 17.2613 17.2613 17.4844 17.4844 17.4937 17.4937 17.5873 17.5873 18.0394 18.0394 18.0803 18.0803 18.0958 18.0958 18.1687 18.1687 18.3791 18.3791 18.3824 18.3824 18.6247 18.6247 19.1822 19.1822 19.5870 19.5870 19.5989 19.5989 19.7945 19.7945 20.2658 20.2658 20.3359 20.3359 20.3728 20.3728 20.6232 20.6232 20.6749 20.6749 21.2050 21.2050 21.3457 21.3457 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 0.9999 0.9999 0.9987 0.9987 0.9959 0.9959 0.5335 0.5335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4898 ( 15220 PWs) bands (ev): -73.7710 -73.7710 -73.7647 -73.7647 -39.4502 -39.4502 -39.4353 -39.4353 -37.7439 -37.7439 -37.7064 -37.7064 -37.6949 -37.6949 -37.6854 -37.6854 -36.4834 -36.4834 -36.4805 -36.4805 -36.4544 -36.4544 -36.4528 -36.4528 -36.4217 -36.4217 -36.4173 -36.4173 -36.3957 -36.3957 -36.3908 -36.3908 -14.1214 -14.1214 -14.1152 -14.1152 -14.0719 -14.0719 -14.0689 -14.0689 -14.0219 -14.0219 -14.0062 -14.0062 -13.9609 -13.9609 -13.9374 -13.9374 -12.1732 -12.1732 -12.1682 -12.1682 -12.1479 -12.1479 -12.1068 -12.1068 -12.0519 -12.0519 -12.0412 -12.0412 -11.9689 -11.9689 -11.9672 -11.9672 -11.8787 -11.8787 -11.8566 -11.8566 -11.8139 -11.8139 -11.8018 -11.8018 -11.6472 -11.6472 -11.6407 -11.6407 -11.6020 -11.6020 -11.5741 -11.5741 5.5335 5.5335 6.4493 6.4493 12.5712 12.5712 12.5971 12.5971 13.2353 13.2353 13.2476 13.2476 13.7579 13.7579 13.8071 13.8071 14.1289 14.1289 15.0171 15.0171 15.2311 15.2311 15.2569 15.2569 15.2676 15.2676 15.3252 15.3252 15.3282 15.3282 15.6174 15.6174 15.6222 15.6222 15.8372 15.8372 15.8714 15.8714 15.8746 15.8746 16.0769 16.0769 16.1661 16.1661 16.1906 16.1906 16.2819 16.2819 16.4524 16.4524 16.6024 16.6024 16.9000 16.9000 16.9300 16.9300 17.3249 17.3249 17.3619 17.3619 17.7111 17.7111 17.9994 17.9994 18.0423 18.0423 18.0814 18.0814 18.1889 18.1889 18.2081 18.2081 18.3446 18.3446 18.3454 18.3454 19.4159 19.4159 19.6429 19.6429 19.8849 19.8849 20.0875 20.0875 20.1023 20.1023 20.1512 20.1512 20.3334 20.3334 20.3524 20.3524 20.9067 20.9067 21.0177 21.0177 21.0226 21.0226 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 0.9999 0.9999 0.9986 0.9986 0.2055 0.2055 0.0594 0.0594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.1705 ev ! total energy = -1535.01566044 Ry Harris-Foulkes estimate = -1535.01566044 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -564.75938317 Ry hartree contribution = 366.49681628 Ry xc contribution = -215.76869380 Ry ewald contribution = -1120.98371403 Ry smearing contrib. (-TS) = -0.00068572 Ry convergence has been achieved in 12 iterations Writing output data file Nb4CoP.save init_run : 9.15s CPU 9.33s WALL ( 1 calls) electrons : 279.94s CPU 282.26s WALL ( 1 calls) Called by init_run: wfcinit : 8.65s CPU 8.74s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 245.15s CPU 247.16s WALL ( 13 calls) sum_band : 32.42s CPU 32.66s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 2.34s CPU 2.37s WALL ( 13 calls) mix_rho : 0.09s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.89s CPU 0.89s WALL ( 486 calls) cegterg : 232.45s CPU 233.88s WALL ( 234 calls) Called by sum_band: sum_band:bec : 2.98s CPU 3.03s WALL ( 234 calls) addusdens : 1.25s CPU 1.27s WALL ( 13 calls) Called by *egterg: h_psi : 135.58s CPU 136.37s WALL ( 991 calls) s_psi : 18.16s CPU 18.09s WALL ( 991 calls) g_psi : 0.36s CPU 0.36s WALL ( 739 calls) cdiaghg : 47.46s CPU 48.06s WALL ( 955 calls) cegterg:over : 12.66s CPU 12.66s WALL ( 739 calls) cegterg:upda : 11.03s CPU 10.99s WALL ( 739 calls) cegterg:last : 4.39s CPU 4.44s WALL ( 234 calls) cdiaghg:chol : 3.10s CPU 3.15s WALL ( 955 calls) cdiaghg:inve : 2.38s CPU 2.44s WALL ( 955 calls) cdiaghg:para : 4.32s CPU 4.39s WALL ( 1910 calls) Called by h_psi: h_psi:vloc : 102.54s CPU 103.36s WALL ( 991 calls) h_psi:vnl : 31.94s CPU 31.91s WALL ( 991 calls) add_vuspsi : 16.82s CPU 16.75s WALL ( 991 calls) General routines calbec : 20.94s CPU 20.95s WALL ( 1225 calls) fft : 0.12s CPU 0.13s WALL ( 249 calls) fftw : 115.70s CPU 116.75s WALL ( 503200 calls) Parallel routines fft_scatter : 35.72s CPU 36.26s WALL ( 503449 calls) PWSCF : 4m57.66s CPU 5m 2.82s WALL This run was terminated on: 17:21:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=