Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:44: 1 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 166 52 14 17492 3048 450 Max 167 53 15 17499 3081 459 Sum 5997 1885 517 629865 110341 16331 bravais-lattice index = 14 lattice parameter (alat) = 10.8659 a.u. unit-cell volume = 2308.8122 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 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)= 10.865924 celldm(2)= 1.000000 celldm(3)= 1.799652 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 1.799652 ) 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 0.555663 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Cd 12.00 112.41100 Cd( 1.00) F 7.00 18.99840 F( 1.00) Au 11.00 196.96660 Au( 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 ) ( 0.8998261 ) 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 ) ( 0.8998261 ) 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 ) ( 0.8998261 ) 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 ) ( 0.8998261 ) 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 ) ( 0.8998261 ) 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 ) ( 0.8998261 ) 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 ) ( 0.8998261 ) 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 ) ( 0.8998261 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1852210), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1852210), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1852210), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1852210), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1852210), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1852210), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 629865 G-vectors FFT dimensions: ( 90, 90, 160) Smooth grid: 110341 G-vectors FFT dimensions: ( 50, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.56 Mb ( 778, 216) NL pseudopotentials 2.54 Mb ( 389, 428) Each V/rho on FFT grid 0.62 Mb ( 40500) Each G-vector array 0.13 Mb ( 17499) G-vector shells 0.06 Mb ( 7687) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.26 Mb ( 778, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 2.82 Mb ( 428, 2, 216) Arrays for rho mixing 4.94 Mb ( 40500, 8) Initial potential from superposition of free atoms starting charge 179.99184, renormalised to 180.00000 Starting wfc are 236 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 30.5 secs total energy = -1316.89939149 Ry Harris-Foulkes estimate = -1321.60135683 Ry estimated scf accuracy < 5.84835782 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 4.1 total cpu time spent up to now is 59.7 secs total energy = -1317.71848625 Ry Harris-Foulkes estimate = -1323.24910251 Ry estimated scf accuracy < 12.43624776 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 2.2 negative rho (up, down): 8.162E-03 0.000E+00 total cpu time spent up to now is 79.5 secs total energy = -1320.08684037 Ry Harris-Foulkes estimate = -1320.10482142 Ry estimated scf accuracy < 0.05227275 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 6.8 negative rho (up, down): 3.068E-03 0.000E+00 total cpu time spent up to now is 126.0 secs total energy = -1320.12542668 Ry Harris-Foulkes estimate = -1320.12944222 Ry estimated scf accuracy < 0.00899522 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-06, avg # of iterations = 2.0 negative rho (up, down): 8.030E-04 0.000E+00 total cpu time spent up to now is 144.0 secs total energy = -1320.12658745 Ry Harris-Foulkes estimate = -1320.12686394 Ry estimated scf accuracy < 0.00077306 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-07, avg # of iterations = 2.8 negative rho (up, down): 3.767E-04 0.000E+00 total cpu time spent up to now is 165.9 secs total energy = -1320.12672965 Ry Harris-Foulkes estimate = -1320.12677950 Ry estimated scf accuracy < 0.00012871 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 4.0 negative rho (up, down): 4.152E-04 0.000E+00 total cpu time spent up to now is 191.6 secs total energy = -1320.12677284 Ry Harris-Foulkes estimate = -1320.12677605 Ry estimated scf accuracy < 0.00000888 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 2.7 negative rho (up, down): 4.426E-04 0.000E+00 total cpu time spent up to now is 213.0 secs total energy = -1320.12677446 Ry Harris-Foulkes estimate = -1320.12677473 Ry estimated scf accuracy < 0.00000063 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 3.8 negative rho (up, down): 4.428E-04 0.000E+00 total cpu time spent up to now is 237.9 secs total energy = -1320.12677466 Ry Harris-Foulkes estimate = -1320.12677467 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 3.0 negative rho (up, down): 4.391E-04 0.000E+00 total cpu time spent up to now is 258.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13773 PWs) bands (ev): -19.6771 -19.6771 -19.5176 -19.5176 -19.2933 -19.2933 -19.2902 -19.2902 -19.2320 -19.2320 -19.2308 -19.2308 -19.2074 -19.2074 -19.1613 -19.1613 -19.1611 -19.1611 -19.0565 -19.0565 -19.0508 -19.0508 -19.0263 -19.0263 -18.9851 -18.9851 -18.9566 -18.9566 -18.8237 -18.8237 -18.8145 -18.8145 -4.5197 -4.5197 -4.4661 -4.4661 -4.3774 -4.3774 -4.3131 -4.3131 -4.2895 -4.2895 -4.0755 -4.0755 -3.7744 -3.7744 -3.7671 -3.7671 -3.6776 -3.6776 -3.3416 -3.3416 -3.3181 -3.3181 -3.2532 -3.2532 -3.2217 -3.2217 -3.1096 -3.1096 -3.0074 -3.0074 -3.0025 -3.0025 -2.8750 -2.8750 -2.7086 -2.7086 -2.6038 -2.6038 -2.3541 -2.3541 -2.3279 -2.3279 -2.1789 -2.1789 -2.1335 -2.1335 -2.0619 -2.0619 -1.9592 -1.9592 -1.7910 -1.7910 -1.7791 -1.7791 -1.7620 -1.7620 -1.5437 -1.5437 -1.3745 -1.3745 -1.3359 -1.3359 -1.1941 -1.1941 -1.1494 -1.1494 -1.1082 -1.1082 -0.9877 -0.9877 -0.9772 -0.9772 -0.7631 -0.7631 -0.6824 -0.6824 -0.6408 -0.6408 -0.5874 -0.5874 -0.2085 -0.2085 -0.0730 -0.0730 -0.0534 -0.0534 0.0706 0.0706 0.1226 0.1226 0.3631 0.3631 0.4068 0.4068 0.4425 0.4425 0.5279 0.5279 0.5366 0.5366 0.5822 0.5822 0.6098 0.6098 0.6302 0.6302 0.6474 0.6474 0.6768 0.6768 0.7081 0.7081 0.7293 0.7293 0.7817 0.7817 0.8051 0.8051 0.8902 0.8902 0.9286 0.9286 0.9480 0.9480 1.6394 1.6394 1.7825 1.7825 1.8732 1.8732 1.8979 1.8979 1.9646 1.9646 1.9901 1.9901 2.0293 2.0293 2.2754 2.2754 2.5541 2.5541 2.6029 2.6029 2.6459 2.6459 2.7117 2.7117 4.9206 4.9206 4.9697 4.9697 5.4648 5.4648 5.5088 5.5088 6.3558 6.3558 8.1685 8.1685 8.5775 8.5775 10.6629 10.6629 10.9187 10.9187 11.0182 11.0182 11.3529 11.3529 11.6903 11.6903 11.7070 11.7070 11.9235 11.9235 12.5041 12.5041 12.5926 12.5926 12.6484 12.6484 13.5997 13.5997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852 ( 13828 PWs) bands (ev): -19.6465 -19.6465 -19.5705 -19.5705 -19.2926 -19.2926 -19.2910 -19.2910 -19.2188 -19.2188 -19.2178 -19.2178 -19.1860 -19.1860 -19.1851 -19.1851 -19.1499 -19.1499 -19.0704 -19.0704 -19.0322 -19.0322 -19.0126 -19.0126 -18.9985 -18.9985 -18.9744 -18.9744 -18.8214 -18.8214 -18.8169 -18.8169 -4.4923 -4.4923 -4.4235 -4.4235 -4.4229 -4.4229 -4.3482 -4.3482 -4.2219 -4.2219 -3.9968 -3.9968 -3.9520 -3.9520 -3.6887 -3.6887 -3.5062 -3.5062 -3.5001 -3.5001 -3.3603 -3.3603 -3.3534 -3.3534 -3.2232 -3.2232 -3.1065 -3.1065 -3.0800 -3.0800 -3.0448 -3.0448 -2.8708 -2.8708 -2.6886 -2.6886 -2.5387 -2.5387 -2.4319 -2.4319 -2.3692 -2.3692 -2.2561 -2.2561 -2.0652 -2.0652 -2.0490 -2.0490 -1.8082 -1.8082 -1.7527 -1.7527 -1.6959 -1.6959 -1.5598 -1.5598 -1.5339 -1.5339 -1.3316 -1.3316 -1.3144 -1.3144 -1.2505 -1.2505 -1.1403 -1.1403 -1.1098 -1.1098 -1.0928 -1.0928 -0.9212 -0.9212 -0.8145 -0.8145 -0.7694 -0.7694 -0.5348 -0.5348 -0.5253 -0.5253 -0.2653 -0.2653 -0.2434 -0.2434 -0.1181 -0.1181 0.0044 0.0044 0.2156 0.2156 0.4038 0.4038 0.4074 0.4074 0.4462 0.4462 0.4621 0.4621 0.4823 0.4823 0.4906 0.4906 0.5160 0.5160 0.6647 0.6647 0.6972 0.6972 0.7096 0.7096 0.7361 0.7361 0.7753 0.7753 0.7804 0.7804 0.8200 0.8200 0.8605 0.8605 0.9270 0.9270 0.9432 0.9432 1.7113 1.7113 1.7938 1.7938 1.9009 1.9009 1.9020 1.9020 1.9468 1.9468 1.9574 1.9574 2.0975 2.0975 2.2202 2.2202 2.5770 2.5770 2.6231 2.6231 2.6318 2.6318 2.6862 2.6862 5.0563 5.0563 5.1049 5.1049 5.3281 5.3281 5.3741 5.3741 6.6394 6.6394 7.3705 7.3705 9.4414 9.4414 10.3203 10.3203 10.9441 10.9441 10.9939 10.9939 11.4439 11.4439 11.6207 11.6207 11.7580 11.7580 11.8702 11.8702 12.2447 12.2447 12.2859 12.2859 13.2083 13.2083 13.9652 13.9653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13766 PWs) bands (ev): -19.6333 -19.6333 -19.4894 -19.4894 -19.3656 -19.3656 -19.3329 -19.3329 -19.2878 -19.2878 -19.2250 -19.2250 -19.1968 -19.1968 -19.1777 -19.1777 -19.0869 -19.0869 -19.0405 -19.0405 -19.0206 -19.0206 -19.0026 -19.0026 -18.9845 -18.9845 -18.9495 -18.9495 -18.8478 -18.8478 -18.8469 -18.8469 -4.4915 -4.4915 -4.4494 -4.4494 -4.3932 -4.3932 -4.3326 -4.3326 -4.2509 -4.2509 -4.0347 -4.0347 -3.8722 -3.8722 -3.7356 -3.7356 -3.5543 -3.5543 -3.5022 -3.5022 -3.3142 -3.3142 -3.2268 -3.2268 -3.1385 -3.1385 -3.0731 -3.0731 -2.9967 -2.9967 -2.9417 -2.9417 -2.9096 -2.9096 -2.6704 -2.6704 -2.6182 -2.6182 -2.5008 -2.5008 -2.4334 -2.4334 -2.3567 -2.3567 -2.1282 -2.1282 -2.0814 -2.0814 -1.9193 -1.9193 -1.7780 -1.7780 -1.7409 -1.7409 -1.6277 -1.6277 -1.4934 -1.4934 -1.4383 -1.4383 -1.3239 -1.3239 -1.2205 -1.2205 -1.1749 -1.1749 -0.9748 -0.9748 -0.8418 -0.8418 -0.7778 -0.7778 -0.7063 -0.7063 -0.6339 -0.6339 -0.5331 -0.5331 -0.4554 -0.4554 -0.2629 -0.2629 -0.1836 -0.1836 -0.1294 -0.1294 0.0379 0.0379 0.0563 0.0563 0.0884 0.0884 0.1561 0.1561 0.1749 0.1749 0.2170 0.2170 0.3355 0.3355 0.4831 0.4831 0.5150 0.5150 0.6225 0.6225 0.6330 0.6330 0.7086 0.7086 0.7438 0.7438 0.8547 0.8547 0.8746 0.8746 0.9948 0.9948 1.0848 1.0848 1.1354 1.1354 1.1769 1.1769 1.7058 1.7058 1.8414 1.8414 1.8544 1.8544 1.9238 1.9238 1.9441 1.9441 2.0710 2.0710 2.1000 2.1000 2.2355 2.2355 2.4691 2.4691 2.5250 2.5250 2.5574 2.5574 2.6214 2.6214 4.9490 4.9490 5.0361 5.0361 5.3407 5.3407 5.4266 5.4266 6.7496 6.7496 8.4687 8.4687 8.8176 8.8176 9.6845 9.6845 10.3687 10.3687 10.7122 10.7122 11.6955 11.6955 11.7445 11.7445 11.9500 11.9500 12.0420 12.0420 12.3368 12.3368 12.6549 12.6549 12.9065 12.9065 13.6637 13.6638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852 ( 13783 PWs) bands (ev): -19.6060 -19.6060 -19.5379 -19.5379 -19.3602 -19.3602 -19.3455 -19.3455 -19.2491 -19.2491 -19.2172 -19.2172 -19.1938 -19.1938 -19.1924 -19.1924 -19.0847 -19.0847 -19.0393 -19.0393 -19.0209 -19.0209 -19.0014 -19.0014 -18.9859 -18.9859 -18.9607 -18.9607 -18.8466 -18.8466 -18.8461 -18.8461 -4.5005 -4.5005 -4.4856 -4.4856 -4.4062 -4.4062 -4.3648 -4.3648 -4.1424 -4.1424 -3.9632 -3.9632 -3.8289 -3.8289 -3.7505 -3.7505 -3.5875 -3.5875 -3.4636 -3.4636 -3.3915 -3.3915 -3.2879 -3.2879 -3.2100 -3.2100 -3.1306 -3.1306 -3.0197 -3.0197 -2.9622 -2.9622 -2.7992 -2.7992 -2.6519 -2.6519 -2.5831 -2.5831 -2.5189 -2.5189 -2.4696 -2.4696 -2.3547 -2.3547 -2.0871 -2.0871 -2.0510 -2.0510 -1.9432 -1.9432 -1.8100 -1.8100 -1.7330 -1.7330 -1.6391 -1.6391 -1.5263 -1.5263 -1.3969 -1.3969 -1.2458 -1.2458 -1.1777 -1.1777 -0.9896 -0.9896 -0.9677 -0.9677 -0.8969 -0.8969 -0.8049 -0.8049 -0.7483 -0.7483 -0.6852 -0.6852 -0.5012 -0.5012 -0.4487 -0.4487 -0.3861 -0.3861 -0.2719 -0.2719 -0.0970 -0.0970 -0.0099 -0.0099 0.0859 0.0859 0.1172 0.1172 0.1820 0.1820 0.2057 0.2057 0.2724 0.2724 0.3332 0.3332 0.4661 0.4661 0.4903 0.4903 0.5598 0.5598 0.6100 0.6100 0.7238 0.7238 0.7737 0.7737 0.8233 0.8233 0.8332 0.8332 1.0395 1.0395 1.0904 1.0904 1.1462 1.1462 1.1693 1.1693 1.7415 1.7415 1.8092 1.8092 1.8777 1.8777 1.9142 1.9142 1.9836 1.9836 2.0593 2.0593 2.1202 2.1202 2.2004 2.2004 2.4907 2.4907 2.5320 2.5320 2.5547 2.5547 2.5994 2.5994 5.0521 5.0521 5.0978 5.0978 5.2507 5.2507 5.3042 5.3042 7.0416 7.0416 7.7417 7.7417 9.5060 9.5060 9.7539 9.7539 10.3086 10.3086 10.5275 10.5275 11.6872 11.6872 11.7431 11.7431 11.9202 11.9202 11.9731 11.9731 12.3787 12.3787 12.6198 12.6198 12.9535 12.9535 13.6093 13.6093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13788 PWs) bands (ev): -19.5446 -19.5446 -19.4778 -19.4778 -19.4236 -19.4236 -19.4085 -19.4085 -19.3148 -19.3148 -19.2111 -19.2111 -19.1995 -19.1995 -19.1967 -19.1967 -19.0343 -19.0343 -19.0115 -19.0115 -19.0003 -19.0003 -18.9946 -18.9946 -18.9505 -18.9505 -18.9141 -18.9141 -18.9131 -18.9131 -18.8963 -18.8963 -4.4879 -4.4879 -4.4444 -4.4444 -4.3734 -4.3734 -4.3627 -4.3627 -4.0973 -4.0973 -4.0632 -4.0632 -3.8928 -3.8928 -3.8769 -3.8769 -3.4866 -3.4866 -3.3285 -3.3285 -3.3283 -3.3283 -3.2559 -3.2559 -3.2024 -3.2024 -3.0586 -3.0586 -3.0445 -3.0445 -2.9111 -2.9111 -2.8378 -2.8378 -2.6382 -2.6382 -2.6236 -2.6236 -2.5977 -2.5977 -2.5031 -2.5031 -2.4371 -2.4371 -2.1546 -2.1546 -2.0796 -2.0796 -1.9703 -1.9703 -1.8420 -1.8420 -1.7505 -1.7505 -1.7398 -1.7398 -1.4361 -1.4361 -1.3475 -1.3475 -1.1197 -1.1197 -1.1103 -1.1103 -0.9751 -0.9751 -0.9246 -0.9246 -0.7629 -0.7629 -0.7569 -0.7569 -0.6429 -0.6429 -0.5448 -0.5448 -0.3934 -0.3934 -0.3564 -0.3564 -0.3127 -0.3127 -0.2346 -0.2346 -0.1639 -0.1639 -0.1566 -0.1566 -0.1107 -0.1107 -0.1085 -0.1085 -0.0749 -0.0749 0.0504 0.0504 0.1335 0.1335 0.1864 0.1864 0.2398 0.2398 0.4562 0.4562 0.5768 0.5768 0.6132 0.6132 0.7627 0.7627 0.7866 0.7866 0.8312 0.8312 0.8710 0.8710 1.2437 1.2437 1.2905 1.2905 1.3385 1.3385 1.3571 1.3571 1.7235 1.7235 1.7328 1.7328 1.8542 1.8542 1.8678 1.8678 2.1408 2.1408 2.1651 2.1651 2.2039 2.2039 2.2164 2.2164 2.3449 2.3449 2.4087 2.4087 2.4551 2.4551 2.4645 2.4645 4.9648 4.9648 5.1954 5.1954 5.2159 5.2159 5.2871 5.2871 7.3726 7.3726 8.7292 8.7292 8.7753 8.7753 9.4209 9.4209 9.5238 9.5238 10.6086 10.6086 11.8867 11.8867 11.9422 11.9422 11.9751 11.9751 12.0974 12.0974 12.1493 12.1493 12.4184 12.4184 13.1339 13.1339 13.5580 13.5581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852 ( 13784 PWs) bands (ev): -19.5239 -19.5239 -19.4696 -19.4696 -19.4635 -19.4635 -19.4297 -19.4297 -19.2682 -19.2682 -19.2164 -19.2164 -19.2018 -19.2018 -19.1917 -19.1917 -19.0421 -19.0421 -19.0198 -19.0198 -19.0046 -19.0046 -19.0000 -19.0000 -18.9393 -18.9393 -18.9200 -18.9200 -18.9043 -18.9043 -18.8964 -18.8964 -4.5325 -4.5325 -4.4961 -4.4961 -4.4134 -4.4134 -4.3741 -4.3741 -3.9904 -3.9904 -3.9091 -3.9091 -3.8702 -3.8702 -3.7226 -3.7226 -3.6910 -3.6910 -3.4796 -3.4796 -3.3101 -3.3101 -3.2389 -3.2389 -3.2020 -3.2020 -3.0735 -3.0735 -2.9719 -2.9719 -2.8801 -2.8801 -2.8493 -2.8493 -2.7218 -2.7218 -2.6718 -2.6718 -2.5995 -2.5995 -2.4629 -2.4629 -2.4102 -2.4102 -2.0746 -2.0746 -2.0438 -2.0438 -1.9137 -1.9137 -1.8587 -1.8587 -1.7899 -1.7899 -1.6848 -1.6848 -1.6062 -1.6062 -1.5031 -1.5031 -1.1969 -1.1969 -1.0946 -1.0946 -0.9819 -0.9819 -0.8924 -0.8924 -0.7140 -0.7140 -0.6356 -0.6356 -0.6047 -0.6047 -0.5743 -0.5743 -0.3907 -0.3907 -0.3602 -0.3602 -0.3288 -0.3288 -0.2791 -0.2791 -0.1714 -0.1714 -0.1421 -0.1421 -0.1152 -0.1152 -0.0465 -0.0465 0.0235 0.0235 0.0554 0.0554 0.1282 0.1282 0.2857 0.2857 0.3131 0.3131 0.4534 0.4534 0.5086 0.5086 0.5174 0.5174 0.7234 0.7234 0.7944 0.7944 0.8135 0.8135 0.8159 0.8159 1.2552 1.2552 1.3032 1.3032 1.3314 1.3314 1.3394 1.3394 1.7500 1.7500 1.7816 1.7816 1.8360 1.8360 1.8513 1.8513 2.1586 2.1586 2.1742 2.1742 2.1935 2.1935 2.1999 2.1999 2.3754 2.3754 2.4099 2.4099 2.4369 2.4369 2.4533 2.4533 5.0222 5.0222 5.1766 5.1766 5.1880 5.1880 5.1973 5.1973 7.6479 7.6479 8.2628 8.2628 8.9083 8.9083 9.2968 9.2968 9.9210 9.9210 10.4388 10.4388 11.9069 11.9069 11.9531 11.9531 12.0555 12.0555 12.0910 12.0910 12.3764 12.3764 12.5365 12.5365 12.8364 12.8364 13.2389 13.2389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13769 PWs) bands (ev): -19.5947 -19.5947 -19.4693 -19.4693 -19.3960 -19.3960 -19.3552 -19.3552 -19.3244 -19.3244 -19.2226 -19.2226 -19.1702 -19.1702 -19.1624 -19.1624 -19.1032 -19.1032 -19.0615 -19.0615 -19.0195 -19.0195 -18.9885 -18.9885 -18.9531 -18.9531 -18.9342 -18.9342 -18.8721 -18.8721 -18.8643 -18.8643 -4.5803 -4.5803 -4.4925 -4.4925 -4.3431 -4.3431 -4.2234 -4.2234 -4.2117 -4.2117 -4.0026 -4.0026 -3.9263 -3.9263 -3.6680 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2.6451 4.8373 4.8373 5.1651 5.1651 5.2529 5.2529 5.4486 5.4486 7.1174 7.1174 8.7052 8.7052 9.0242 9.0242 9.8111 9.8111 9.9632 9.9632 10.3296 10.3296 10.9743 10.9743 11.2919 11.2919 11.9532 11.9532 12.0935 12.0935 12.3529 12.3529 12.7793 12.7793 13.2326 13.2326 13.4128 13.4128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852 ( 13784 PWs) bands (ev): -19.5704 -19.5704 -19.5107 -19.5107 -19.3897 -19.3897 -19.3693 -19.3693 -19.2917 -19.2917 -19.2410 -19.2410 -19.1691 -19.1691 -19.1631 -19.1631 -19.0766 -19.0766 -19.0568 -19.0568 -19.0232 -19.0232 -18.9999 -18.9999 -18.9586 -18.9586 -18.9352 -18.9352 -18.8712 -18.8712 -18.8647 -18.8647 -4.5417 -4.5417 -4.4730 -4.4730 -4.4235 -4.4235 -4.3361 -4.3361 -4.1116 -4.1116 -3.9226 -3.9226 -3.8773 -3.8773 -3.7729 -3.7729 -3.5689 -3.5689 -3.4464 -3.4464 -3.3586 -3.3586 -3.3104 -3.3104 -3.1426 -3.1426 -3.0759 -3.0759 -3.0063 -3.0063 -2.9609 -2.9609 -2.7500 -2.7500 -2.6664 -2.6664 -2.6030 -2.6030 -2.5503 -2.5503 -2.4811 -2.4811 -2.4561 -2.4561 -2.1612 -2.1612 -2.0355 -2.0355 -1.9194 -1.9194 -1.8667 -1.8667 -1.6687 -1.6687 -1.5814 -1.5814 -1.4858 -1.4858 -1.3990 -1.3990 -1.2158 -1.2158 -1.1910 -1.1910 -1.0511 -1.0511 -0.9947 -0.9947 -0.8618 -0.8618 -0.7639 -0.7639 -0.6746 -0.6746 -0.6153 -0.6153 -0.5409 -0.5409 -0.4781 -0.4781 -0.2629 -0.2629 -0.2372 -0.2372 -0.1810 -0.1810 -0.1315 -0.1315 -0.0656 -0.0656 0.0636 0.0636 0.1468 0.1468 0.2299 0.2299 0.3801 0.3801 0.4260 0.4260 0.4651 0.4651 0.4734 0.4734 0.5384 0.5384 0.6002 0.6002 0.7526 0.7526 0.7663 0.7663 0.8074 0.8074 0.8252 0.8252 0.8772 0.8772 0.9096 0.9096 1.2329 1.2329 1.3235 1.3235 1.7047 1.7047 1.7789 1.7789 1.8285 1.8285 1.8695 1.8695 2.0288 2.0288 2.1123 2.1123 2.1786 2.1786 2.2171 2.2171 2.4038 2.4038 2.4392 2.4392 2.5999 2.5999 2.6271 2.6271 4.9525 4.9525 5.1246 5.1246 5.2424 5.2424 5.3277 5.3277 7.4010 7.4010 8.0601 8.0601 9.5471 9.5471 9.8132 9.8132 10.0773 10.0773 10.2395 10.2395 10.9703 10.9703 11.1663 11.1663 11.9565 11.9565 12.0435 12.0435 12.4471 12.4471 12.7561 12.7561 13.0358 13.0358 13.4774 13.4774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13784 PWs) bands (ev): -19.5164 -19.5164 -19.4811 -19.4811 -19.4095 -19.4095 -19.4048 -19.4048 -19.3464 -19.3464 -19.2257 -19.2257 -19.1565 -19.1565 -19.1532 -19.1532 -19.1275 -19.1275 -19.0427 -19.0427 -19.0017 -19.0017 -18.9689 -18.9689 -18.9463 -18.9463 -18.9251 -18.9251 -18.9055 -18.9055 -18.8834 -18.8834 -4.6361 -4.6361 -4.5335 -4.5335 -4.2474 -4.2474 -4.2038 -4.2038 -4.1428 -4.1428 -4.0256 -4.0256 -3.8524 -3.8524 -3.7789 -3.7789 -3.5863 -3.5863 -3.5007 -3.5007 -3.3046 -3.3046 -3.2440 -3.2440 -3.1932 -3.1932 -3.0977 -3.0977 -3.0241 -3.0241 -2.8589 -2.8589 -2.7709 -2.7709 -2.6777 -2.6777 -2.6118 -2.6118 -2.5863 -2.5863 -2.5224 -2.5224 -2.3825 -2.3825 -2.1293 -2.1293 -1.9617 -1.9617 -1.8922 -1.8922 -1.7841 -1.7841 -1.6874 -1.6874 -1.6835 -1.6835 -1.5652 -1.5652 -1.3623 -1.3623 -1.2734 -1.2734 -1.1453 -1.1453 -1.0008 -1.0008 -0.9335 -0.9335 -0.9052 -0.9052 -0.8097 -0.8097 -0.6023 -0.6023 -0.5604 -0.5604 -0.5429 -0.5429 -0.4514 -0.4514 -0.4247 -0.4247 -0.3467 -0.3467 -0.1756 -0.1756 -0.1529 -0.1529 0.0367 0.0367 0.1161 0.1161 0.1294 0.1294 0.1656 0.1656 0.2399 0.2399 0.2852 0.2852 0.3898 0.3898 0.5362 0.5362 0.6068 0.6068 0.6209 0.6209 0.7412 0.7412 0.7964 0.7964 0.8263 0.8263 0.8723 0.8723 1.0527 1.0527 1.1114 1.1114 1.1501 1.1501 1.1691 1.1691 1.5712 1.5712 1.7543 1.7543 1.7989 1.7989 1.8501 1.8501 1.9853 1.9853 2.0723 2.0723 2.1813 2.1813 2.2818 2.2818 2.4395 2.4395 2.4732 2.4732 2.5546 2.5546 2.6210 2.6210 4.7568 4.7568 5.2128 5.2128 5.3389 5.3389 5.3562 5.3562 7.6997 7.6997 8.9542 8.9542 8.9614 8.9614 9.6550 9.6550 9.6630 9.6630 10.1699 10.1699 10.9894 10.9894 11.0336 11.0336 11.4174 11.4174 11.8467 11.8467 12.2592 12.2592 12.9483 12.9483 13.3020 13.3020 13.6322 13.6322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852 ( 13784 PWs) bands (ev): -19.4974 -19.4974 -19.4671 -19.4671 -19.4460 -19.4460 -19.4272 -19.4272 -19.3123 -19.3123 -19.2580 -19.2580 -19.1483 -19.1483 -19.1461 -19.1461 -19.1024 -19.1024 -19.0594 -19.0594 -18.9912 -18.9912 -18.9702 -18.9702 -18.9486 -18.9486 -18.9213 -18.9213 -18.9098 -18.9098 -18.8894 -18.8894 -4.5761 -4.5761 -4.4918 -4.4918 -4.3897 -4.3897 -4.3251 -4.3251 -4.0644 -4.0644 -3.9454 -3.9454 -3.8790 -3.8790 -3.7586 -3.7586 -3.6370 -3.6370 -3.4398 -3.4398 -3.3337 -3.3337 -3.2022 -3.2022 -3.1184 -3.1184 -3.0510 -3.0510 -2.9485 -2.9485 -2.9132 -2.9132 -2.7949 -2.7949 -2.7004 -2.7004 -2.6642 -2.6642 -2.6168 -2.6168 -2.5496 -2.5496 -2.4494 -2.4494 -2.1173 -2.1173 -1.9793 -1.9793 -1.8603 -1.8603 -1.7816 -1.7816 -1.7405 -1.7405 -1.6408 -1.6408 -1.5277 -1.5277 -1.4469 -1.4469 -1.2915 -1.2915 -1.0805 -1.0805 -1.0403 -1.0403 -0.9098 -0.9098 -0.8267 -0.8267 -0.7707 -0.7707 -0.6589 -0.6589 -0.5869 -0.5869 -0.5154 -0.5154 -0.4632 -0.4632 -0.4462 -0.4462 -0.3932 -0.3932 -0.0434 -0.0434 0.0056 0.0056 0.0497 0.0497 0.1046 0.1046 0.1620 0.1620 0.2327 0.2327 0.2436 0.2436 0.2607 0.2607 0.3597 0.3597 0.4490 0.4490 0.4808 0.4808 0.4962 0.4962 0.7413 0.7413 0.8037 0.8037 0.8132 0.8132 0.8406 0.8406 1.0782 1.0782 1.1115 1.1115 1.1497 1.1497 1.1745 1.1745 1.6289 1.6289 1.7232 1.7232 1.8160 1.8160 1.8735 1.8735 2.0235 2.0235 2.0743 2.0743 2.1856 2.1856 2.2811 2.2811 2.4579 2.4579 2.4975 2.4975 2.5266 2.5266 2.5865 2.5865 4.8793 4.8793 5.1655 5.1655 5.2431 5.2431 5.3146 5.3146 7.9600 7.9600 8.5283 8.5283 9.1298 9.1298 9.4826 9.4826 9.9475 9.9475 10.1234 10.1234 11.0148 11.0148 11.0281 11.0281 11.4554 11.4554 11.7062 11.7062 12.6113 12.6113 12.9184 12.9184 13.1585 13.1585 13.5236 13.5236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13788 PWs) bands (ev): -19.4838 -19.4838 -19.4824 -19.4824 -19.3958 -19.3958 -19.3958 -19.3958 -19.3664 -19.3664 -19.2344 -19.2344 -19.2024 -19.2024 -19.1245 -19.1245 -19.0837 -19.0837 -19.0682 -19.0682 -19.0230 -19.0230 -19.0041 -19.0041 -18.9408 -18.9408 -18.9176 -18.9176 -18.9084 -18.9084 -18.8665 -18.8665 -4.7045 -4.7045 -4.6053 -4.6053 -4.1733 -4.1733 -4.1528 -4.1528 -4.0459 -4.0459 -3.9816 -3.9816 -3.7831 -3.7831 -3.7423 -3.7423 -3.6925 -3.6925 -3.6621 -3.6621 -3.2892 -3.2892 -3.2419 -3.2419 -3.1686 -3.1686 -3.0703 -3.0703 -3.0666 -3.0666 -2.8796 -2.8796 -2.7755 -2.7755 -2.6812 -2.6812 -2.5876 -2.5876 -2.5257 -2.5257 -2.4358 -2.4358 -2.3962 -2.3962 -2.2692 -2.2692 -1.8027 -1.8027 -1.7901 -1.7901 -1.6955 -1.6955 -1.5475 -1.5475 -1.5451 -1.5451 -1.4960 -1.4960 -1.4800 -1.4800 -1.3282 -1.3282 -1.2751 -1.2751 -1.1907 -1.1907 -1.0546 -1.0546 -0.9808 -0.9808 -0.8357 -0.8357 -0.7706 -0.7706 -0.6437 -0.6437 -0.6025 -0.6025 -0.5386 -0.5386 -0.4261 -0.4261 -0.2816 -0.2816 -0.1641 -0.1641 -0.1424 -0.1424 0.1353 0.1353 0.1365 0.1365 0.4028 0.4028 0.4298 0.4298 0.4425 0.4425 0.5248 0.5248 0.5918 0.5918 0.6297 0.6297 0.6383 0.6383 0.6675 0.6675 0.7101 0.7101 0.7653 0.7653 0.7901 0.7901 0.8014 0.8014 0.8092 0.8092 0.8424 0.8424 0.8875 0.8875 0.9157 0.9157 1.4193 1.4193 1.6365 1.6365 1.7871 1.7871 1.8624 1.8624 1.9044 1.9044 2.0396 2.0396 2.1995 2.1995 2.3000 2.3000 2.4965 2.4965 2.5171 2.5171 2.6378 2.6378 2.7219 2.7219 4.6342 4.6342 5.2138 5.2138 5.3864 5.3864 5.4358 5.4358 8.2196 8.2196 9.1507 9.1507 9.3252 9.3252 9.3692 9.3692 10.1347 10.1347 10.1483 10.1483 10.1979 10.1979 10.4009 10.4009 10.7521 10.7521 11.5990 11.5990 12.6096 12.6096 12.7966 12.7966 13.3335 13.3335 13.3363 13.3363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852 ( 13804 PWs) bands (ev): -19.4649 -19.4649 -19.4637 -19.4637 -19.4215 -19.4215 -19.4211 -19.4211 -19.3471 -19.3471 -19.2943 -19.2943 -19.1413 -19.1413 -19.1160 -19.1160 -19.0960 -19.0960 -19.0867 -19.0867 -18.9970 -18.9970 -18.9778 -18.9778 -18.9555 -18.9555 -18.9300 -18.9300 -18.9057 -18.9057 -18.8795 -18.8795 -4.6112 -4.6112 -4.4993 -4.4993 -4.3632 -4.3632 -4.2339 -4.2339 -4.1213 -4.1213 -3.9736 -3.9736 -3.9478 -3.9478 -3.8286 -3.8286 -3.5333 -3.5333 -3.3846 -3.3846 -3.3748 -3.3748 -3.1234 -3.1234 -3.0829 -3.0829 -3.0042 -3.0042 -2.9805 -2.9805 -2.8790 -2.8790 -2.7803 -2.7803 -2.7509 -2.7509 -2.6985 -2.6985 -2.6307 -2.6307 -2.5765 -2.5765 -2.4459 -2.4459 -2.1352 -2.1352 -1.7950 -1.7950 -1.7731 -1.7731 -1.7511 -1.7511 -1.6675 -1.6675 -1.6089 -1.6089 -1.4275 -1.4275 -1.3834 -1.3834 -1.3830 -1.3830 -1.2986 -1.2986 -1.0577 -1.0577 -1.0133 -1.0133 -0.9376 -0.9376 -0.7987 -0.7987 -0.7734 -0.7734 -0.6585 -0.6585 -0.6463 -0.6463 -0.5810 -0.5810 -0.3878 -0.3878 -0.3130 -0.3130 -0.0297 -0.0297 0.0021 0.0021 0.2384 0.2384 0.2493 0.2493 0.3717 0.3717 0.3938 0.3938 0.4215 0.4215 0.4242 0.4242 0.4390 0.4390 0.4743 0.4743 0.5061 0.5061 0.5182 0.5182 0.7393 0.7393 0.7857 0.7857 0.8002 0.8002 0.8389 0.8389 0.8443 0.8443 0.8475 0.8475 0.8813 0.8813 0.8933 0.8933 1.4897 1.4897 1.5926 1.5926 1.8439 1.8439 1.8947 1.8947 1.9728 1.9728 2.0434 2.0434 2.2232 2.2232 2.2822 2.2822 2.5201 2.5201 2.5638 2.5638 2.5955 2.5955 2.6704 2.6704 4.8018 4.8018 5.1735 5.1735 5.2680 5.2680 5.3790 5.3790 8.4485 8.4485 8.8986 8.8986 9.4954 9.4954 9.5348 9.5348 9.8904 9.8904 9.9152 9.9152 10.2458 10.2458 10.3476 10.3476 11.0081 11.0081 11.4258 11.4258 12.9350 12.9350 13.1575 13.1575 13.3745 13.3745 13.5202 13.5202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.4622 ev ! total energy = -1320.12677466 Ry Harris-Foulkes estimate = -1320.12677466 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -649.21498528 Ry hartree contribution = 447.57415457 Ry xc contribution = -325.59648350 Ry ewald contribution = -792.88946045 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CdxAuF4x2.save init_run : 13.16s CPU 9.03s WALL ( 1 calls) electrons : 324.02s CPU 247.14s WALL ( 1 calls) Called by init_run: wfcinit : 8.98s CPU 5.94s WALL ( 1 calls) potinit : 0.54s CPU 0.48s WALL ( 1 calls) Called by electrons: c_bands : 238.26s CPU 198.60s WALL ( 10 calls) sum_band : 70.52s CPU 38.62s WALL ( 10 calls) v_of_rho : 0.84s CPU 0.45s WALL ( 11 calls) v_h : 0.06s CPU 0.04s WALL ( 11 calls) v_xc : 0.78s CPU 0.41s WALL ( 11 calls) newd : 14.83s CPU 9.75s WALL ( 11 calls) mix_rho : 0.46s CPU 0.23s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.45s WALL ( 252 calls) cegterg : 229.23s CPU 193.81s WALL ( 120 calls) Called by sum_band: sum_band:bec : 4.21s CPU 2.12s WALL ( 120 calls) addusdens : 11.66s CPU 7.91s WALL ( 10 calls) Called by *egterg: h_psi : 132.65s CPU 95.46s WALL ( 544 calls) s_psi : 11.70s CPU 11.58s WALL ( 544 calls) g_psi : 0.18s CPU 0.26s WALL ( 412 calls) cdiaghg : 58.94s CPU 59.73s WALL ( 532 calls) cegterg:over : 11.41s CPU 11.46s WALL ( 412 calls) cegterg:upda : 9.47s CPU 9.63s WALL ( 412 calls) cegterg:last : 3.69s CPU 3.66s WALL ( 120 calls) cdiaghg:chol : 3.98s CPU 4.06s WALL ( 532 calls) cdiaghg:inve : 3.05s CPU 3.08s WALL ( 532 calls) cdiaghg:para : 6.05s CPU 6.04s WALL ( 1064 calls) Called by h_psi: h_psi:vloc : 106.27s CPU 71.95s WALL ( 544 calls) h_psi:vnl : 25.31s CPU 22.72s WALL ( 544 calls) add_vuspsi : 11.20s CPU 10.57s WALL ( 544 calls) General routines calbec : 24.58s CPU 17.50s WALL ( 664 calls) fft : 1.89s CPU 0.99s WALL ( 325 calls) ffts : 0.15s CPU 0.08s WALL ( 84 calls) fftw : 123.62s CPU 78.45s WALL ( 347716 calls) interpolate : 0.53s CPU 0.28s WALL ( 84 calls) Parallel routines fft_scatter : 48.43s CPU 33.58s WALL ( 348125 calls) PWSCF : 5m44.96s CPU 4m28.66s WALL This run was terminated on: 18:48:29 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=