Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:44:54 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 110 52 14 9540 3078 456 Max 111 53 15 9549 3105 465 Sum 3993 1885 517 343697 111325 16515 bravais-lattice index = 14 lattice parameter (alat) = 10.8773 a.u. unit-cell volume = 2330.4018 (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 = 424.0000 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)= 10.877263 celldm(2)= 1.000000 celldm(3)= 1.810806 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 1.810806 ) 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 0.552240 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 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 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 Hg 12.00 200.59000 Hg( 1.00) F 7.00 18.99840 F( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 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 inv. 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 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E 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 0.1840801), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1840801), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1840801), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1840801), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1840801), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1840801), 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: 343697 G-vectors FFT dimensions: ( 72, 72, 135) Smooth grid: 111325 G-vectors FFT dimensions: ( 50, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.64 Mb ( 800, 216) NL pseudopotentials 2.61 Mb ( 400, 428) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.07 Mb ( 9545) G-vector shells 0.03 Mb ( 4534) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.55 Mb ( 800, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 2.82 Mb ( 428, 2, 216) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 179.99941, renormalised to 180.00000 Starting wfc are 236 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 6.6 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 27.1 secs total energy = -1315.13590677 Ry Harris-Foulkes estimate = -1319.83107180 Ry estimated scf accuracy < 5.81485907 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 3.8 total cpu time spent up to now is 53.0 secs total energy = -1315.94470574 Ry Harris-Foulkes estimate = -1321.46913917 Ry estimated scf accuracy < 12.49454046 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 2.0 negative rho (up, down): 3.188E-03 0.000E+00 total cpu time spent up to now is 71.0 secs total energy = -1318.32988269 Ry Harris-Foulkes estimate = -1318.35228138 Ry estimated scf accuracy < 0.05727687 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 5.0 negative rho (up, down): 1.822E-03 0.000E+00 total cpu time spent up to now is 105.8 secs total energy = -1318.36930215 Ry Harris-Foulkes estimate = -1318.37204765 Ry estimated scf accuracy < 0.00616830 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 6.3 negative rho (up, down): 7.286E-04 0.000E+00 total cpu time spent up to now is 129.4 secs total energy = -1318.37018404 Ry Harris-Foulkes estimate = -1318.37028541 Ry estimated scf accuracy < 0.00034024 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 3.2 negative rho (up, down): 7.012E-04 0.000E+00 total cpu time spent up to now is 152.5 secs total energy = -1318.37028208 Ry Harris-Foulkes estimate = -1318.37032837 Ry estimated scf accuracy < 0.00009583 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-08, avg # of iterations = 2.2 negative rho (up, down): 7.152E-04 0.000E+00 total cpu time spent up to now is 171.2 secs total energy = -1318.37030550 Ry Harris-Foulkes estimate = -1318.37030862 Ry estimated scf accuracy < 0.00000793 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 2.4 negative rho (up, down): 7.262E-04 0.000E+00 total cpu time spent up to now is 190.6 secs total energy = -1318.37030729 Ry Harris-Foulkes estimate = -1318.37030743 Ry estimated scf accuracy < 0.00000032 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 4.0 negative rho (up, down): 7.283E-04 0.000E+00 total cpu time spent up to now is 220.1 secs total energy = -1318.37030744 Ry Harris-Foulkes estimate = -1318.37030755 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 3.0 negative rho (up, down): 7.274E-04 0.000E+00 total cpu time spent up to now is 237.6 secs total energy = -1318.37030749 Ry Harris-Foulkes estimate = -1318.37030750 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-12, avg # of iterations = 3.1 negative rho (up, down): 7.271E-04 0.000E+00 total cpu time spent up to now is 258.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13925 PWs) bands (ev): -19.5280 -19.5280 -19.3745 -19.3745 -19.1709 -19.1709 -19.1670 -19.1670 -19.0930 -19.0930 -19.0882 -19.0882 -19.0597 -19.0597 -19.0319 -19.0319 -19.0317 -19.0317 -18.9083 -18.9083 -18.9073 -18.9073 -18.8832 -18.8832 -18.8492 -18.8492 -18.8184 -18.8184 -18.7010 -18.7010 -18.6913 -18.6913 -4.2212 -4.2212 -4.2032 -4.2032 -4.1324 -4.1324 -4.1288 -4.1288 -3.9750 -3.9750 -3.9133 -3.9133 -3.2428 -3.2428 -3.1098 -3.1098 -2.9895 -2.9895 -2.9597 -2.9597 -2.9452 -2.9452 -2.8171 -2.8171 -2.5537 -2.5537 -2.5498 -2.5498 -2.3004 -2.3004 -2.2716 -2.2716 -2.1795 -2.1795 -2.1684 -2.1684 -2.0107 -2.0107 -1.8776 -1.8776 -1.7527 -1.7527 -1.6841 -1.6841 -1.6530 -1.6530 -1.5597 -1.5597 -1.5417 -1.5417 -1.4361 -1.4361 -1.4359 -1.4359 -1.3482 -1.3482 -1.1855 -1.1855 -1.1026 -1.1026 -0.9903 -0.9903 -0.9564 -0.9564 -0.6058 -0.6058 -0.5318 -0.5318 -0.4284 -0.4284 -0.4135 -0.4135 -0.3066 -0.3066 -0.1174 -0.1174 -0.0303 -0.0303 0.0652 0.0652 0.1364 0.1364 0.1511 0.1511 0.2870 0.2870 0.4258 0.4258 0.5052 0.5052 0.5553 0.5553 0.5824 0.5824 0.6376 0.6376 0.7275 0.7275 0.7575 0.7575 0.7653 0.7653 0.7969 0.7969 0.8431 0.8431 0.8812 0.8812 0.9575 0.9575 0.9575 0.9575 1.0283 1.0283 1.0769 1.0769 1.1706 1.1706 1.2027 1.2027 1.4737 1.4737 1.5323 1.5323 1.7742 1.7742 1.9070 1.9070 2.0624 2.0624 2.1334 2.1334 2.1725 2.1725 2.2365 2.2365 2.2381 2.2381 2.6432 2.6432 2.7382 2.7382 2.8111 2.8111 2.8243 2.8243 2.9355 2.9355 5.0854 5.0854 5.1670 5.1670 5.5370 5.5370 5.6770 5.6770 5.7285 5.7285 6.6326 6.6326 8.6659 8.6659 9.9229 9.9229 11.1359 11.1359 11.1971 11.1971 11.5052 11.5052 11.6638 11.6638 11.8770 11.8770 12.0772 12.0772 12.2616 12.2616 12.4532 12.4532 12.5164 12.5164 13.7257 13.8151 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 0.1841 ( 13952 PWs) bands (ev): -19.4983 -19.4983 -19.4249 -19.4249 -19.1699 -19.1699 -19.1680 -19.1680 -19.0812 -19.0812 -19.0770 -19.0770 -19.0521 -19.0521 -19.0498 -19.0498 -19.0056 -19.0056 -18.9296 -18.9296 -18.8887 -18.8887 -18.8701 -18.8701 -18.8607 -18.8607 -18.8355 -18.8355 -18.6986 -18.6986 -18.6938 -18.6938 -4.2122 -4.2122 -4.2044 -4.2044 -4.1216 -4.1216 -4.1186 -4.1186 -3.8390 -3.8390 -3.8295 -3.8295 -3.5533 -3.5533 -3.4575 -3.4575 -2.9035 -2.9035 -2.8555 -2.8555 -2.7856 -2.7856 -2.7634 -2.7634 -2.6073 -2.6073 -2.5777 -2.5777 -2.4569 -2.4569 -2.3225 -2.3225 -2.0698 -2.0698 -2.0569 -2.0569 -1.9963 -1.9963 -1.8151 -1.8151 -1.7514 -1.7514 -1.6486 -1.6486 -1.5878 -1.5878 -1.4957 -1.4957 -1.4813 -1.4813 -1.4292 -1.4292 -1.3697 -1.3697 -1.2919 -1.2919 -1.2088 -1.2088 -1.1373 -1.1373 -1.1105 -1.1105 -0.9442 -0.9442 -0.6440 -0.6440 -0.5702 -0.5702 -0.5372 -0.5372 -0.5261 -0.5261 -0.2728 -0.2728 -0.0716 -0.0716 -0.0501 -0.0501 -0.0159 -0.0159 0.1853 0.1853 0.2442 0.2442 0.2810 0.2810 0.3934 0.3934 0.5273 0.5273 0.5884 0.5884 0.6251 0.6251 0.6533 0.6533 0.6828 0.6828 0.7302 0.7302 0.8204 0.8204 0.8206 0.8206 0.9022 0.9022 0.9245 0.9245 0.9285 0.9285 0.9867 0.9867 0.9871 0.9871 1.0222 1.0222 1.0976 1.0976 1.1754 1.1754 1.3274 1.3274 1.3769 1.3769 1.9079 1.9079 2.0265 2.0265 2.0757 2.0757 2.1177 2.1177 2.1836 2.1836 2.1949 2.1949 2.3685 2.3685 2.5699 2.5699 2.7548 2.7548 2.7985 2.7985 2.8429 2.8429 2.9054 2.9054 5.2308 5.2308 5.3093 5.3093 5.5203 5.5203 5.5895 5.5895 5.7735 5.7735 6.2950 6.2950 9.0455 9.0455 9.6573 9.6573 11.1515 11.1515 11.1820 11.1820 11.5998 11.5998 11.7775 11.7775 11.7854 11.7854 11.9926 11.9926 12.0898 12.0898 12.1381 12.1381 13.1232 13.1232 13.6079 13.6079 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 ( 13910 PWs) bands (ev): -19.4852 -19.4852 -19.3484 -19.3484 -19.2327 -19.2327 -19.2061 -19.2061 -19.1409 -19.1409 -19.0845 -19.0845 -19.0634 -19.0634 -19.0437 -19.0437 -18.9503 -18.9503 -18.8953 -18.8953 -18.8836 -18.8836 -18.8648 -18.8648 -18.8501 -18.8501 -18.8125 -18.8125 -18.7237 -18.7237 -18.7221 -18.7221 -4.2329 -4.2329 -4.1938 -4.1938 -4.1421 -4.1421 -4.1321 -4.1321 -3.8836 -3.8836 -3.8578 -3.8578 -3.3976 -3.3976 -3.2842 -3.2842 -2.9404 -2.9404 -2.8579 -2.8579 -2.7979 -2.7979 -2.6728 -2.6728 -2.5513 -2.5513 -2.5247 -2.5247 -2.4586 -2.4586 -2.4114 -2.4114 -2.1537 -2.1537 -2.1175 -2.1175 -1.9913 -1.9913 -1.8897 -1.8897 -1.7892 -1.7892 -1.7277 -1.7277 -1.6856 -1.6856 -1.5532 -1.5532 -1.4771 -1.4771 -1.4443 -1.4443 -1.4126 -1.4126 -1.2888 -1.2888 -1.2116 -1.2116 -1.0690 -1.0690 -0.9135 -0.9135 -0.8338 -0.8338 -0.6138 -0.6138 -0.5369 -0.5369 -0.4637 -0.4637 -0.3395 -0.3395 -0.2543 -0.2543 -0.0660 -0.0660 0.0185 0.0185 0.0423 0.0423 0.0832 0.0832 0.1495 0.1495 0.1585 0.1585 0.2416 0.2416 0.3042 0.3042 0.3182 0.3182 0.3676 0.3676 0.5316 0.5316 0.7043 0.7043 0.7379 0.7379 0.7654 0.7654 0.8077 0.8077 0.8620 0.8620 0.9485 0.9485 0.9671 0.9671 0.9887 0.9887 1.0920 1.0920 1.2137 1.2137 1.3245 1.3245 1.3827 1.3827 1.4204 1.4204 1.4850 1.4850 1.8994 1.8994 2.0364 2.0364 2.0854 2.0854 2.1592 2.1592 2.1683 2.1683 2.2680 2.2680 2.3233 2.3233 2.5630 2.5630 2.6526 2.6526 2.7386 2.7386 2.7555 2.7555 2.8281 2.8281 5.0273 5.0273 5.2302 5.2302 5.4899 5.4899 5.6420 5.6420 5.8521 5.8521 7.0394 7.0394 8.9168 8.9168 9.4343 9.4343 10.4886 10.4886 10.5532 10.5532 11.7853 11.7853 11.8494 11.8494 12.0688 12.0688 12.1653 12.1653 12.3377 12.3377 12.4491 12.4491 12.6351 12.6351 13.7226 13.7227 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 0.1841 ( 13928 PWs) bands (ev): -19.4589 -19.4589 -19.3939 -19.3939 -19.2280 -19.2280 -19.2157 -19.2157 -19.1068 -19.1068 -19.0781 -19.0781 -19.0598 -19.0598 -19.0574 -19.0574 -18.9444 -18.9444 -18.9034 -18.9034 -18.8806 -18.8806 -18.8640 -18.8640 -18.8487 -18.8487 -18.8236 -18.8236 -18.7223 -18.7223 -18.7214 -18.7214 -4.2619 -4.2619 -4.2359 -4.2359 -4.1497 -4.1497 -4.1244 -4.1244 -3.7548 -3.7548 -3.7182 -3.7182 -3.4887 -3.4887 -3.4280 -3.4280 -2.9313 -2.9313 -2.8617 -2.8617 -2.7450 -2.7450 -2.7205 -2.7205 -2.6312 -2.6312 -2.5446 -2.5446 -2.4900 -2.4900 -2.3255 -2.3255 -2.1655 -2.1655 -2.1025 -2.1025 -1.9905 -1.9905 -1.8610 -1.8610 -1.8095 -1.8095 -1.7846 -1.7846 -1.6520 -1.6520 -1.5287 -1.5287 -1.5107 -1.5107 -1.4418 -1.4418 -1.2874 -1.2874 -1.2468 -1.2468 -1.2058 -1.2058 -1.0976 -1.0976 -0.8352 -0.8352 -0.8250 -0.8250 -0.6067 -0.6067 -0.5636 -0.5636 -0.4496 -0.4496 -0.3602 -0.3602 -0.2456 -0.2456 -0.1200 -0.1200 -0.0325 -0.0325 0.0308 0.0308 0.0924 0.0924 0.1188 0.1188 0.1341 0.1341 0.2035 0.2035 0.2935 0.2935 0.3949 0.3949 0.4751 0.4751 0.5551 0.5551 0.6129 0.6129 0.6589 0.6589 0.7084 0.7084 0.7911 0.7911 0.9157 0.9157 0.9476 0.9476 0.9644 0.9644 0.9889 0.9889 1.1094 1.1094 1.2293 1.2293 1.3052 1.3052 1.3517 1.3517 1.4276 1.4276 1.5007 1.5007 1.9654 1.9654 2.0565 2.0565 2.0996 2.0996 2.1268 2.1268 2.1725 2.1725 2.2480 2.2480 2.3798 2.3798 2.5069 2.5069 2.6702 2.6702 2.7157 2.7157 2.7793 2.7793 2.8188 2.8188 5.1325 5.1325 5.2311 5.2311 5.4192 5.4192 5.4788 5.4788 6.1805 6.1805 6.7297 6.7297 9.1755 9.1755 9.4303 9.4303 10.4195 10.4195 10.4575 10.4575 11.7730 11.7730 11.8642 11.8642 12.0065 12.0065 12.0939 12.0939 12.3638 12.3638 12.4256 12.4256 12.9360 12.9360 13.5603 13.5603 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 ( 13872 PWs) bands (ev): -19.3983 -19.3983 -19.3375 -19.3375 -19.2857 -19.2857 -19.2770 -19.2770 -19.1668 -19.1668 -19.0713 -19.0713 -19.0643 -19.0643 -19.0618 -19.0618 -18.8898 -18.8898 -18.8762 -18.8762 -18.8652 -18.8652 -18.8624 -18.8624 -18.8150 -18.8150 -18.7881 -18.7881 -18.7828 -18.7828 -18.7684 -18.7684 -4.2625 -4.2625 -4.1820 -4.1820 -4.1603 -4.1603 -4.1282 -4.1282 -3.7360 -3.7360 -3.6577 -3.6577 -3.6017 -3.6017 -3.4999 -3.4999 -2.8627 -2.8627 -2.8209 -2.8209 -2.6989 -2.6989 -2.5936 -2.5936 -2.5584 -2.5584 -2.5339 -2.5339 -2.4761 -2.4761 -2.4401 -2.4401 -2.1268 -2.1268 -2.0661 -2.0661 -1.9853 -1.9853 -1.8976 -1.8976 -1.8164 -1.8164 -1.8142 -1.8142 -1.7318 -1.7318 -1.6784 -1.6784 -1.6001 -1.6001 -1.4728 -1.4728 -1.3850 -1.3850 -1.1949 -1.1949 -1.1615 -1.1615 -0.9790 -0.9790 -0.7213 -0.7213 -0.6624 -0.6624 -0.5281 -0.5281 -0.4630 -0.4630 -0.3418 -0.3418 -0.2503 -0.2503 -0.2285 -0.2285 -0.2089 -0.2089 -0.1701 -0.1701 -0.0804 -0.0804 -0.0120 -0.0120 0.0657 0.0657 0.1100 0.1100 0.1618 0.1618 0.2151 0.2151 0.2189 0.2189 0.4013 0.4013 0.4305 0.4305 0.5324 0.5324 0.5802 0.5802 0.6702 0.6702 0.7953 0.7953 0.8183 0.8183 0.9459 0.9459 0.9664 0.9664 0.9845 0.9845 1.1504 1.1504 1.2983 1.2983 1.4801 1.4801 1.5724 1.5724 1.6408 1.6408 1.6769 1.6769 1.9431 1.9431 1.9966 1.9966 2.0336 2.0336 2.1145 2.1145 2.3301 2.3301 2.3350 2.3350 2.4361 2.4361 2.4372 2.4372 2.5297 2.5297 2.6075 2.6075 2.6874 2.6874 2.7023 2.7023 4.9166 4.9166 5.3963 5.3963 5.4111 5.4111 5.5151 5.5151 6.2276 6.2276 7.3506 7.3506 8.8595 8.8595 9.4987 9.4987 9.7174 9.7174 10.2345 10.2345 11.9496 11.9496 12.0032 12.0032 12.1027 12.1027 12.1699 12.1699 12.2610 12.2610 12.5734 12.5734 12.6891 12.6891 13.5682 13.5684 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 0.1841 ( 13912 PWs) bands (ev): -19.3786 -19.3786 -19.3274 -19.3274 -19.3247 -19.3247 -19.2950 -19.2950 -19.1247 -19.1247 -19.0770 -19.0770 -19.0647 -19.0647 -19.0595 -19.0595 -18.8970 -18.8970 -18.8810 -18.8810 -18.8726 -18.8726 -18.8691 -18.8691 -18.8051 -18.8051 -18.7882 -18.7882 -18.7775 -18.7775 -18.7684 -18.7684 -4.3088 -4.3088 -4.2763 -4.2763 -4.1444 -4.1444 -4.1311 -4.1311 -3.5882 -3.5882 -3.5555 -3.5555 -3.5297 -3.5297 -3.4651 -3.4651 -2.9569 -2.9569 -2.8906 -2.8906 -2.7194 -2.7194 -2.6712 -2.6712 -2.5820 -2.5820 -2.4951 -2.4951 -2.4722 -2.4722 -2.4459 -2.4459 -2.2223 -2.2223 -2.1989 -2.1989 -1.9737 -1.9737 -1.8957 -1.8957 -1.8674 -1.8674 -1.8038 -1.8038 -1.6261 -1.6261 -1.5883 -1.5883 -1.5084 -1.5084 -1.4632 -1.4632 -1.3599 -1.3599 -1.2688 -1.2688 -1.1091 -1.1091 -1.0597 -1.0597 -0.6573 -0.6573 -0.5800 -0.5800 -0.5310 -0.5310 -0.4622 -0.4622 -0.3649 -0.3649 -0.2907 -0.2907 -0.2260 -0.2260 -0.2165 -0.2165 -0.1243 -0.1243 -0.0816 -0.0816 -0.0356 -0.0356 0.0106 0.0106 0.0303 0.0303 0.1621 0.1621 0.2266 0.2266 0.3209 0.3209 0.3825 0.3825 0.4932 0.4932 0.5219 0.5219 0.5857 0.5857 0.6924 0.6924 0.7631 0.7631 0.8707 0.8707 0.8718 0.8718 0.9633 0.9633 0.9825 0.9825 1.0917 1.0917 1.3200 1.3200 1.5040 1.5040 1.5866 1.5866 1.6320 1.6320 1.6567 1.6567 1.9404 1.9404 2.0027 2.0027 2.0572 2.0572 2.0832 2.0832 2.3488 2.3488 2.3680 2.3680 2.3939 2.3939 2.4192 2.4192 2.5738 2.5738 2.6186 2.6186 2.6511 2.6511 2.7124 2.7124 5.0086 5.0086 5.2703 5.2703 5.3863 5.3863 5.3935 5.3935 6.5759 6.5759 7.0956 7.0956 9.0508 9.0508 9.4678 9.4678 9.7260 9.7260 10.0896 10.0896 12.0241 12.0241 12.0686 12.0686 12.1700 12.1700 12.2334 12.2334 12.2639 12.2639 12.5050 12.5050 12.7544 12.7544 13.3276 13.3276 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 ( 13929 PWs) bands (ev): -19.4476 -19.4476 -19.3302 -19.3302 -19.2611 -19.2611 -19.2268 -19.2268 -19.1749 -19.1749 -19.0819 -19.0819 -19.0420 -19.0420 -19.0282 -19.0282 -18.9551 -18.9551 -18.9206 -18.9206 -18.8772 -18.8772 -18.8567 -18.8567 -18.8229 -18.8229 -18.8018 -18.8018 -18.7450 -18.7450 -18.7387 -18.7387 -4.3502 -4.3502 -4.2868 -4.2868 -4.0538 -4.0538 -4.0338 -4.0338 -3.8029 -3.8029 -3.7819 -3.7819 -3.4629 -3.4629 -3.3539 -3.3539 -2.9004 -2.9004 -2.8340 -2.8340 -2.7910 -2.7910 -2.5964 -2.5964 -2.5656 -2.5656 -2.5114 -2.5114 -2.4934 -2.4934 -2.4161 -2.4161 -2.1500 -2.1500 -2.0718 -2.0718 -1.9865 -1.9865 -1.9066 -1.9066 -1.8435 -1.8435 -1.7138 -1.7138 -1.6957 -1.6957 -1.5856 -1.5856 -1.5042 -1.5042 -1.4133 -1.4133 -1.3877 -1.3877 -1.2419 -1.2419 -1.2126 -1.2126 -1.0903 -1.0903 -0.8661 -0.8661 -0.7953 -0.7953 -0.5843 -0.5843 -0.5499 -0.5499 -0.4770 -0.4770 -0.3093 -0.3093 -0.2413 -0.2413 -0.1587 -0.1587 -0.0732 -0.0732 -0.0513 -0.0513 -0.0264 -0.0264 0.0818 0.0818 0.1617 0.1617 0.3413 0.3413 0.3588 0.3588 0.4061 0.4061 0.4704 0.4704 0.5687 0.5687 0.6607 0.6607 0.7139 0.7139 0.7498 0.7498 0.7757 0.7757 0.8942 0.8942 0.9403 0.9403 0.9545 0.9545 0.9884 0.9884 1.0348 1.0348 1.1320 1.1320 1.2463 1.2463 1.3225 1.3225 1.4099 1.4099 1.6058 1.6058 1.9464 1.9464 1.9858 1.9858 2.0517 2.0517 2.1196 2.1196 2.1773 2.1773 2.2964 2.2964 2.4540 2.4540 2.5034 2.5034 2.6034 2.6034 2.6564 2.6564 2.7934 2.7934 2.8406 2.8406 4.8400 4.8400 5.3392 5.3392 5.4768 5.4768 5.6410 5.6410 6.1085 6.1085 7.2962 7.2962 9.1311 9.1311 9.4141 9.4141 10.0849 10.0849 10.5176 10.5176 11.0837 11.0837 11.3453 11.3453 12.0088 12.0088 12.2135 12.2135 12.2403 12.2403 12.7529 12.7529 12.8249 12.8249 13.4067 13.4067 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 0.1841 ( 13914 PWs) bands (ev): -19.4245 -19.4245 -19.3683 -19.3683 -19.2555 -19.2555 -19.2382 -19.2382 -19.1446 -19.1446 -19.0981 -19.0981 -19.0367 -19.0367 -19.0339 -19.0339 -18.9337 -18.9337 -18.9162 -18.9162 -18.8831 -18.8831 -18.8629 -18.8629 -18.8271 -18.8271 -18.8041 -18.8041 -18.7448 -18.7448 -18.7386 -18.7386 -4.3040 -4.3040 -4.2541 -4.2541 -4.1754 -4.1754 -4.1194 -4.1194 -3.6929 -3.6929 -3.6319 -3.6319 -3.4985 -3.4985 -3.4338 -3.4338 -2.8783 -2.8783 -2.8120 -2.8120 -2.7677 -2.7677 -2.6881 -2.6881 -2.5984 -2.5984 -2.5430 -2.5430 -2.4866 -2.4866 -2.3968 -2.3968 -2.1478 -2.1478 -2.0749 -2.0749 -1.9956 -1.9956 -1.8905 -1.8905 -1.8348 -1.8348 -1.7407 -1.7407 -1.6851 -1.6851 -1.6192 -1.6192 -1.5060 -1.5060 -1.4316 -1.4316 -1.3366 -1.3366 -1.2767 -1.2767 -1.1923 -1.1923 -1.0596 -1.0596 -0.8170 -0.8170 -0.7761 -0.7761 -0.6528 -0.6528 -0.4495 -0.4495 -0.3878 -0.3878 -0.3278 -0.3278 -0.2104 -0.2104 -0.1405 -0.1405 -0.1234 -0.1234 -0.0264 -0.0264 -0.0086 -0.0086 0.0693 0.0693 0.1617 0.1617 0.2826 0.2826 0.3393 0.3393 0.4232 0.4232 0.4804 0.4804 0.5101 0.5101 0.6011 0.6011 0.6426 0.6426 0.6888 0.6888 0.7332 0.7332 0.8969 0.8969 0.9566 0.9566 0.9808 0.9808 1.0058 1.0058 1.0468 1.0468 1.0807 1.0807 1.2709 1.2709 1.3288 1.3288 1.5022 1.5022 1.6262 1.6262 1.9499 1.9499 2.0021 2.0021 2.0604 2.0604 2.1039 2.1039 2.2347 2.2347 2.3061 2.3061 2.4157 2.4157 2.4620 2.4620 2.6040 2.6040 2.6580 2.6580 2.8108 2.8108 2.8343 2.8343 4.9550 4.9550 5.2048 5.2048 5.4653 5.4653 5.5138 5.5138 6.4599 6.4599 7.0090 7.0090 9.2952 9.2952 9.4276 9.4276 10.1924 10.1924 10.4003 10.4003 11.0600 11.0600 11.2149 11.2149 11.9913 11.9913 12.1230 12.1230 12.4103 12.4103 12.5893 12.5893 13.0732 13.0732 13.4724 13.4724 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 ( 13908 PWs) bands (ev): -19.3719 -19.3719 -19.3398 -19.3398 -19.2756 -19.2756 -19.2735 -19.2735 -19.1954 -19.1954 -19.0827 -19.0827 -19.0303 -19.0303 -19.0203 -19.0203 -18.9771 -18.9771 -18.8960 -18.8960 -18.8664 -18.8664 -18.8378 -18.8378 -18.8198 -18.8198 -18.7955 -18.7955 -18.7767 -18.7767 -18.7550 -18.7550 -4.4184 -4.4184 -4.3454 -4.3454 -4.0036 -4.0036 -3.9819 -3.9819 -3.6772 -3.6772 -3.6336 -3.6336 -3.5517 -3.5517 -3.4888 -3.4888 -2.9047 -2.9047 -2.8403 -2.8403 -2.7199 -2.7199 -2.6090 -2.6090 -2.5907 -2.5907 -2.4807 -2.4807 -2.4685 -2.4685 -2.3908 -2.3908 -2.1582 -2.1582 -2.0631 -2.0631 -1.9816 -1.9816 -1.9426 -1.9426 -1.7846 -1.7846 -1.7614 -1.7614 -1.6676 -1.6676 -1.6273 -1.6273 -1.5181 -1.5181 -1.4409 -1.4409 -1.4277 -1.4277 -1.2495 -1.2495 -1.1636 -1.1636 -1.1057 -1.1057 -0.7728 -0.7728 -0.6965 -0.6965 -0.6109 -0.6109 -0.5571 -0.5571 -0.4070 -0.4070 -0.3716 -0.3716 -0.2479 -0.2479 -0.1639 -0.1639 -0.0365 -0.0365 0.0112 0.0112 0.0525 0.0525 0.1436 0.1436 0.1855 0.1855 0.2270 0.2270 0.2402 0.2402 0.2947 0.2947 0.3135 0.3135 0.3632 0.3632 0.5445 0.5445 0.7290 0.7290 0.7406 0.7406 0.8501 0.8501 0.9353 0.9353 0.9455 0.9455 0.9552 0.9552 0.9897 0.9897 1.0976 1.0976 1.2623 1.2623 1.3146 1.3146 1.3998 1.3998 1.4514 1.4514 1.5314 1.5314 1.7962 1.7962 1.9936 1.9936 2.0097 2.0097 2.1255 2.1255 2.1483 2.1483 2.2718 2.2718 2.3871 2.3871 2.5533 2.5533 2.6572 2.6572 2.7091 2.7091 2.7395 2.7395 2.8207 2.8207 4.7006 4.7006 5.4659 5.4659 5.5296 5.5296 5.5351 5.5351 6.4160 6.4160 7.5351 7.5351 9.0874 9.0874 9.7467 9.7467 9.7562 9.7562 10.0516 10.0516 11.1780 11.1780 11.2354 11.2354 11.4237 11.4237 11.8834 11.8834 12.1660 12.1660 12.9248 12.9248 13.0289 13.0289 13.4188 13.4188 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 0.1841 ( 13900 PWs) bands (ev): -19.3542 -19.3542 -19.3271 -19.3271 -19.3076 -19.3076 -19.2926 -19.2926 -19.1642 -19.1642 -19.1125 -19.1125 -19.0234 -19.0234 -19.0173 -19.0173 -18.9529 -18.9529 -18.9123 -18.9123 -18.8588 -18.8588 -18.8397 -18.8397 -18.8177 -18.8177 -18.7908 -18.7908 -18.7815 -18.7815 -18.7612 -18.7612 -4.3526 -4.3526 -4.2936 -4.2936 -4.1524 -4.1524 -4.1068 -4.1068 -3.6212 -3.6212 -3.5601 -3.5601 -3.5068 -3.5068 -3.4560 -3.4560 -2.8994 -2.8994 -2.8215 -2.8215 -2.6929 -2.6929 -2.6151 -2.6151 -2.5938 -2.5938 -2.5250 -2.5250 -2.5027 -2.5027 -2.3873 -2.3873 -2.1918 -2.1918 -2.0840 -2.0840 -1.9543 -1.9543 -1.9313 -1.9313 -1.8638 -1.8638 -1.7566 -1.7566 -1.6202 -1.6202 -1.5965 -1.5965 -1.5332 -1.5332 -1.4870 -1.4870 -1.3826 -1.3826 -1.2862 -1.2862 -1.1909 -1.1909 -1.0731 -1.0731 -0.7999 -0.7999 -0.7267 -0.7267 -0.6116 -0.6116 -0.4863 -0.4863 -0.4302 -0.4302 -0.3280 -0.3280 -0.2422 -0.2422 -0.1514 -0.1514 -0.0571 -0.0571 -0.0325 -0.0325 0.0892 0.0892 0.1465 0.1465 0.1954 0.1954 0.2690 0.2690 0.2801 0.2801 0.2991 0.2991 0.4249 0.4249 0.4499 0.4499 0.5739 0.5739 0.6068 0.6068 0.6514 0.6514 0.7435 0.7435 0.8712 0.8712 0.9672 0.9672 0.9735 0.9735 1.0320 1.0320 1.0791 1.0791 1.2155 1.2155 1.3258 1.3258 1.3778 1.3778 1.4215 1.4215 1.5090 1.5090 1.8576 1.8576 1.9649 1.9649 2.0379 2.0379 2.1391 2.1391 2.2255 2.2255 2.2778 2.2778 2.3849 2.3849 2.5686 2.5686 2.6653 2.6653 2.7024 2.7024 2.7159 2.7159 2.7992 2.7992 4.8406 4.8406 5.2147 5.2147 5.4814 5.4814 5.5150 5.5150 6.7747 6.7747 7.2931 7.2931 9.2681 9.2681 9.6436 9.6436 9.8526 9.8526 9.9297 9.9297 11.2170 11.2170 11.2281 11.2281 11.4135 11.4135 11.6820 11.6820 12.4748 12.4748 12.8193 12.8193 13.0729 13.0729 13.5981 13.5981 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 ( 13908 PWs) bands (ev): -19.3440 -19.3440 -19.3388 -19.3388 -19.2661 -19.2661 -19.2657 -19.2657 -19.2137 -19.2137 -19.0882 -19.0882 -19.0418 -19.0418 -19.0072 -19.0072 -18.9655 -18.9655 -18.9140 -18.9140 -18.8824 -18.8824 -18.8643 -18.8643 -18.8148 -18.8148 -18.7912 -18.7912 -18.7787 -18.7787 -18.7408 -18.7408 -4.5141 -4.5141 -4.4147 -4.4147 -3.9303 -3.9303 -3.8987 -3.8987 -3.6876 -3.6876 -3.5231 -3.5231 -3.5076 -3.5076 -3.4356 -3.4356 -3.0029 -3.0029 -2.9115 -2.9115 -2.6743 -2.6743 -2.6346 -2.6346 -2.5535 -2.5535 -2.5047 -2.5047 -2.4525 -2.4525 -2.4103 -2.4103 -2.1625 -2.1625 -2.1117 -2.1117 -1.9938 -1.9938 -1.8907 -1.8907 -1.7653 -1.7653 -1.6341 -1.6341 -1.5551 -1.5551 -1.5304 -1.5304 -1.4790 -1.4790 -1.4481 -1.4481 -1.4103 -1.4103 -1.3407 -1.3407 -1.3124 -1.3124 -1.0967 -1.0967 -1.0427 -1.0427 -0.7347 -0.7347 -0.5891 -0.5891 -0.5819 -0.5819 -0.4139 -0.4139 -0.3085 -0.3085 -0.2003 -0.2003 -0.1852 -0.1852 -0.0583 -0.0583 0.0023 0.0023 0.0565 0.0565 0.0766 0.0766 0.1636 0.1636 0.2736 0.2736 0.2764 0.2764 0.4597 0.4597 0.5339 0.5339 0.5690 0.5690 0.6316 0.6316 0.7318 0.7318 0.7395 0.7395 0.7469 0.7469 0.9287 0.9287 0.9530 0.9530 0.9725 0.9725 1.0078 1.0078 1.0251 1.0251 1.1026 1.1026 1.1398 1.1398 1.1689 1.1689 1.4381 1.4381 1.5853 1.5853 1.7035 1.7035 1.8347 1.8347 1.9593 1.9593 2.0496 2.0496 2.1019 2.1019 2.2519 2.2519 2.4156 2.4156 2.5380 2.5380 2.7398 2.7398 2.7489 2.7489 2.8212 2.8212 2.9343 2.9343 4.5591 4.5591 5.5053 5.5053 5.5597 5.5597 5.6078 5.6078 6.6318 6.6318 7.7205 7.7205 9.3855 9.3855 9.5415 9.5415 10.3171 10.3171 10.3339 10.3339 10.4505 10.4505 10.6271 10.6271 10.6512 10.6512 11.5416 11.5416 12.2416 12.2416 12.9037 12.9037 13.2339 13.2339 13.5563 13.5563 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 0.1841 ( 13924 PWs) bands (ev): -19.3270 -19.3270 -19.3227 -19.3227 -19.2885 -19.2885 -19.2866 -19.2866 -19.1946 -19.1946 -19.1426 -19.1426 -18.9984 -18.9984 -18.9863 -18.9863 -18.9780 -18.9780 -18.9325 -18.9325 -18.8612 -18.8612 -18.8412 -18.8412 -18.8267 -18.8267 -18.7983 -18.7983 -18.7793 -18.7793 -18.7533 -18.7533 -4.4003 -4.4003 -4.3233 -4.3233 -4.1086 -4.1086 -4.0932 -4.0932 -3.6575 -3.6575 -3.5831 -3.5831 -3.4874 -3.4874 -3.4533 -3.4533 -2.8277 -2.8277 -2.7533 -2.7533 -2.6388 -2.6388 -2.6292 -2.6292 -2.5689 -2.5689 -2.5316 -2.5316 -2.5101 -2.5101 -2.3638 -2.3638 -2.1922 -2.1922 -2.0377 -2.0377 -1.9754 -1.9754 -1.8946 -1.8946 -1.7575 -1.7575 -1.6486 -1.6486 -1.6279 -1.6279 -1.5935 -1.5935 -1.5197 -1.5197 -1.4509 -1.4509 -1.4495 -1.4495 -1.3388 -1.3388 -1.2308 -1.2308 -1.1259 -1.1259 -1.0801 -1.0801 -0.8405 -0.8405 -0.6180 -0.6180 -0.5717 -0.5717 -0.4928 -0.4928 -0.4159 -0.4159 -0.1633 -0.1633 -0.1614 -0.1614 -0.0997 -0.0997 -0.0145 -0.0145 0.1873 0.1873 0.2521 0.2521 0.2782 0.2782 0.4108 0.4108 0.4544 0.4544 0.5189 0.5189 0.5422 0.5422 0.5475 0.5475 0.5693 0.5693 0.6183 0.6183 0.6937 0.6937 0.8402 0.8402 0.8415 0.8415 0.9508 0.9508 0.9599 0.9599 1.0099 1.0099 1.0227 1.0227 1.0866 1.0866 1.1056 1.1056 1.1778 1.1778 1.2190 1.2190 1.3578 1.3578 1.6803 1.6803 1.7834 1.7834 2.1019 2.1019 2.1820 2.1820 2.1850 2.1850 2.2690 2.2690 2.4586 2.4586 2.5383 2.5383 2.7389 2.7389 2.7721 2.7721 2.7833 2.7833 2.8766 2.8766 4.7390 4.7390 5.2004 5.2004 5.5289 5.5289 5.5802 5.5802 7.0011 7.0011 7.5044 7.5044 9.5708 9.5708 9.7088 9.7088 10.0151 10.0151 10.0951 10.0951 10.4981 10.4981 10.5988 10.5988 10.8546 10.8546 11.3060 11.3060 12.5671 12.5671 13.0220 13.0220 13.2703 13.2703 13.6586 13.6586 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 3.4056 ev ! total energy = -1318.37030749 Ry Harris-Foulkes estimate = -1318.37030749 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -605.58027305 Ry hartree contribution = 426.95105076 Ry xc contribution = -343.63978170 Ry ewald contribution = -796.10130350 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file HgxAuF4x2.save init_run : 11.65s CPU 7.55s WALL ( 1 calls) electrons : 322.53s CPU 248.69s WALL ( 1 calls) Called by init_run: wfcinit : 8.92s CPU 5.71s WALL ( 1 calls) potinit : 0.30s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 253.92s CPU 210.95s WALL ( 11 calls) sum_band : 58.58s CPU 31.52s WALL ( 11 calls) v_of_rho : 0.36s CPU 0.20s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.33s CPU 0.18s WALL ( 12 calls) newd : 9.98s CPU 6.20s WALL ( 12 calls) mix_rho : 0.28s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.97s CPU 0.51s WALL ( 276 calls) cegterg : 243.88s CPU 205.67s WALL ( 132 calls) Called by sum_band: sum_band:bec : 4.58s CPU 2.33s WALL ( 132 calls) addusdens : 7.18s CPU 4.83s WALL ( 11 calls) Called by *egterg: h_psi : 141.81s CPU 101.92s WALL ( 602 calls) s_psi : 13.19s CPU 13.07s WALL ( 602 calls) g_psi : 0.26s CPU 0.30s WALL ( 458 calls) cdiaghg : 57.84s CPU 58.84s WALL ( 590 calls) cegterg:over : 13.50s CPU 13.44s WALL ( 458 calls) cegterg:upda : 10.06s CPU 10.13s WALL ( 458 calls) cegterg:last : 4.72s CPU 4.73s WALL ( 138 calls) cdiaghg:chol : 3.88s CPU 3.99s WALL ( 590 calls) cdiaghg:inve : 2.94s CPU 2.99s WALL ( 590 calls) cdiaghg:para : 5.79s CPU 5.84s WALL ( 1180 calls) Called by h_psi: h_psi:vloc : 112.68s CPU 75.77s WALL ( 602 calls) h_psi:vnl : 28.02s CPU 25.26s WALL ( 602 calls) add_vuspsi : 12.95s CPU 12.03s WALL ( 602 calls) General routines calbec : 26.62s CPU 19.10s WALL ( 734 calls) fft : 1.37s CPU 0.70s WALL ( 356 calls) ffts : 0.10s CPU 0.07s WALL ( 92 calls) fftw : 133.95s CPU 84.90s WALL ( 389776 calls) interpolate : 0.31s CPU 0.16s WALL ( 92 calls) Parallel routines fft_scatter : 49.20s CPU 34.66s WALL ( 390224 calls) PWSCF : 5m41.78s CPU 4m26.08s WALL This run was terminated on: 18:49:20 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=