Program PWSCF v.5.4.0 starts on 22Mar2017 at 8:18:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 42 11 2570 1515 220 Max 60 43 12 2577 1535 226 Sum 4267 3037 847 185165 109843 16049 bravais-lattice index = 14 lattice parameter (alat) = 13.8621 a.u. unit-cell volume = 1883.5417 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 4 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 324.0000 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)= 13.862134 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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. # 4 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Ir 17.00 192.21700 Ir( 1.00) In 13.00 114.81800 In( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 185165 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 109843 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.14 Mb ( 390, 192) NL pseudopotentials 1.18 Mb ( 195, 398) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2577) G-vector shells 0.01 Mb ( 820) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.57 Mb ( 390, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.33 Mb ( 398, 2, 192) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 159.97862, renormalised to 160.00000 Starting wfc are 218 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 25.9 secs total energy = -1475.45909110 Ry Harris-Foulkes estimate = -1478.92907013 Ry estimated scf accuracy < 4.50627248 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 4.1 total cpu time spent up to now is 48.5 secs total energy = -1475.79921665 Ry Harris-Foulkes estimate = -1480.44753051 Ry estimated scf accuracy < 11.33771892 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 3.2 total cpu time spent up to now is 68.7 secs total energy = -1477.82438008 Ry Harris-Foulkes estimate = -1478.08011114 Ry estimated scf accuracy < 0.72339218 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 2.2 total cpu time spent up to now is 83.7 secs total energy = -1477.93201383 Ry Harris-Foulkes estimate = -1477.97839647 Ry estimated scf accuracy < 0.12985830 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 3.7 total cpu time spent up to now is 102.2 secs total energy = -1477.95382545 Ry Harris-Foulkes estimate = -1477.97547083 Ry estimated scf accuracy < 0.06105749 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-05, avg # of iterations = 1.7 total cpu time spent up to now is 115.8 secs total energy = -1477.96091714 Ry Harris-Foulkes estimate = -1477.96199562 Ry estimated scf accuracy < 0.00292001 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 5.0 total cpu time spent up to now is 142.5 secs total energy = -1477.96393824 Ry Harris-Foulkes estimate = -1477.96457733 Ry estimated scf accuracy < 0.00224430 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 1.0 total cpu time spent up to now is 156.2 secs total energy = -1477.96388798 Ry Harris-Foulkes estimate = -1477.96406454 Ry estimated scf accuracy < 0.00053565 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 3.1 total cpu time spent up to now is 173.7 secs total energy = -1477.96408630 Ry Harris-Foulkes estimate = -1477.96410324 Ry estimated scf accuracy < 0.00005585 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 1.2 total cpu time spent up to now is 186.7 secs total energy = -1477.96408474 Ry Harris-Foulkes estimate = -1477.96409012 Ry estimated scf accuracy < 0.00001322 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-09, avg # of iterations = 3.2 total cpu time spent up to now is 206.4 secs total energy = -1477.96409103 Ry Harris-Foulkes estimate = -1477.96409236 Ry estimated scf accuracy < 0.00000416 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 1.2 total cpu time spent up to now is 220.9 secs total energy = -1477.96409104 Ry Harris-Foulkes estimate = -1477.96409131 Ry estimated scf accuracy < 0.00000082 Ry iteration # 13 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 3.3 total cpu time spent up to now is 240.4 secs total energy = -1477.96409143 Ry Harris-Foulkes estimate = -1477.96409146 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-11, avg # of iterations = 1.4 total cpu time spent up to now is 253.6 secs total energy = -1477.96409143 Ry Harris-Foulkes estimate = -1477.96409144 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 271.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13635 PWs) bands (ev): -81.2858 -81.2858 -48.1566 -48.1566 -34.6671 -34.6671 -34.6671 -34.6671 -9.9839 -9.9839 -9.1897 -9.1897 -9.1897 -9.1897 -9.1872 -9.1872 -9.1379 -9.1379 -9.0116 -9.0116 -9.0074 -9.0074 -9.0074 -9.0074 -5.4977 -5.4977 -5.4977 -5.4977 -4.9047 -4.9047 -4.9047 -4.9047 -4.8688 -4.8688 -4.8688 -4.8688 -4.8470 -4.8470 -4.8069 -4.8069 -4.8069 -4.8069 -4.7921 -4.7921 -4.7457 -4.7457 -4.7457 -4.7457 -4.7135 -4.7135 -4.6405 -4.6405 -4.6222 -4.6222 -4.6222 -4.6222 -4.4937 -4.4937 -4.0642 -4.0642 -4.0511 -4.0511 -4.0311 -4.0311 -4.0311 -4.0311 -4.0127 -4.0127 -4.0052 -4.0052 -4.0052 -4.0052 -3.9548 -3.9548 -3.9405 -3.9405 -3.9405 -3.9405 -3.8991 -3.8991 -3.8991 -3.8991 -3.8669 -3.8669 -3.8669 -3.8669 -3.7901 -3.7901 -3.7390 -3.7390 -3.7312 -3.7312 -3.7312 -3.7312 0.5149 0.5149 2.9365 2.9365 2.9861 2.9861 2.9955 2.9955 2.9955 2.9955 3.4066 3.4066 3.4066 3.4066 3.6655 3.6655 4.9593 4.9593 4.9881 4.9881 4.9881 4.9881 5.2562 5.2562 5.2830 5.2830 5.2830 5.2830 5.3981 5.3981 5.3981 5.3981 5.4382 5.4382 6.0049 6.0049 6.0555 6.0555 6.0555 6.0555 6.5740 6.5740 6.6204 6.6204 6.6204 6.6204 6.8397 6.8397 6.8397 6.8397 6.9724 6.9724 6.9724 6.9724 8.0605 8.0605 8.0605 8.0605 8.4940 8.4940 8.5740 8.5740 8.8530 8.8530 8.8530 8.8530 9.1191 9.1191 12.0357 12.0357 12.0823 12.0823 12.0823 12.0823 12.3808 12.3808 12.7070 12.7070 12.7070 12.7070 13.4367 13.4367 13.4367 13.4367 13.5670 13.5670 14.3078 14.3078 15.3100 15.3100 16.2805 16.2805 16.2904 16.2904 16.2918 16.2921 16.3027 16.3027 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 13698 PWs) bands (ev): -81.2858 -81.2858 -48.1567 -48.1567 -34.6672 -34.6672 -34.6672 -34.6672 -9.9457 -9.9457 -9.2902 -9.2902 -9.1928 -9.1927 -9.1913 -9.1913 -9.1440 -9.1440 -9.0079 -9.0079 -9.0049 -9.0049 -8.9368 -8.9368 -5.4985 -5.4964 -5.4964 -5.4957 -4.9032 -4.8971 -4.8971 -4.8944 -4.8791 -4.8700 -4.8700 -4.8600 -4.8368 -4.8368 -4.8210 -4.8186 -4.8186 -4.8013 -4.7976 -4.7976 -4.7622 -4.7587 -4.7512 -4.7512 -4.7238 -4.7238 -4.6685 -4.6685 -4.6305 -4.5935 -4.5855 -4.5855 -4.5082 -4.5082 -4.0659 -4.0659 -4.0500 -4.0483 -4.0483 -4.0329 -4.0297 -4.0297 -4.0170 -4.0170 -4.0065 -3.9994 -3.9994 -3.9938 -3.9767 -3.9767 -3.9472 -3.9472 -3.9465 -3.9427 -3.9149 -3.9139 -3.9139 -3.9103 -3.8863 -3.8863 -3.8712 -3.8541 -3.7972 -3.7972 -3.7255 -3.7255 -3.7077 -3.7047 -3.6909 -3.6909 0.6357 0.6357 2.6903 2.6903 3.0302 3.0302 3.0526 3.0526 3.0696 3.0700 3.4684 3.4684 3.4750 3.4816 3.7852 3.7852 4.6272 4.6272 4.6285 4.6336 4.8753 4.8753 5.2286 5.2291 5.2291 5.2477 5.4441 5.4441 5.5471 5.5471 5.6655 5.6795 5.6901 5.6901 5.9758 5.9758 6.0126 6.0232 6.1676 6.1676 6.3755 6.3755 6.4061 6.4084 6.5787 6.5787 6.9207 6.9246 6.9316 6.9316 7.0211 7.0258 7.0291 7.0291 7.7838 7.7838 7.9882 7.9882 8.0596 8.0785 8.4595 8.4595 8.6850 8.6850 8.8711 8.8731 10.2072 10.2072 11.8774 11.8774 11.9393 11.9811 12.0124 12.0124 12.4422 12.4422 13.1048 13.1091 13.1091 13.1672 13.5644 13.5824 13.5824 13.5897 13.7545 13.7545 14.2916 14.2916 15.3566 15.3566 15.6316 15.6372 15.6836 15.6836 15.9128 15.9128 16.1626 16.1626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 13762 PWs) bands (ev): -81.2859 -81.2859 -48.1568 -48.1568 -34.6672 -34.6672 -34.6672 -34.6672 -9.8997 -9.8997 -9.3777 -9.3777 -9.1958 -9.1958 -9.1947 -9.1947 -9.1427 -9.1427 -9.0053 -9.0053 -9.0026 -9.0026 -8.8941 -8.8941 -5.4965 -5.4965 -5.4950 -5.4950 -4.8968 -4.8968 -4.8894 -4.8894 -4.8657 -4.8657 -4.8620 -4.8620 -4.8385 -4.8385 -4.8264 -4.8264 -4.8212 -4.8212 -4.7991 -4.7991 -4.7671 -4.7671 -4.7669 -4.7669 -4.7333 -4.7333 -4.6784 -4.6784 -4.6029 -4.6029 -4.5500 -4.5500 -4.5372 -4.5372 -4.0655 -4.0655 -4.0547 -4.0547 -4.0515 -4.0515 -4.0252 -4.0252 -4.0218 -4.0218 -3.9934 -3.9934 -3.9897 -3.9897 -3.9768 -3.9768 -3.9637 -3.9637 -3.9473 -3.9473 -3.9347 -3.9347 -3.9263 -3.9263 -3.9074 -3.9074 -3.8557 -3.8557 -3.8031 -3.8031 -3.7104 -3.7104 -3.6840 -3.6840 -3.6600 -3.6600 0.7690 0.7690 2.6105 2.6105 2.9085 2.9085 3.1770 3.1770 3.2092 3.2092 3.4237 3.4237 3.4532 3.4532 3.7674 3.7674 4.5180 4.5180 4.5460 4.5460 5.0988 5.0988 5.1256 5.1256 5.2626 5.2626 5.4749 5.4749 5.4964 5.4964 5.7764 5.7764 5.7859 5.7859 5.8778 5.8778 5.8861 5.8861 6.2398 6.2398 6.3221 6.3221 6.3578 6.3578 6.5466 6.5466 6.9490 6.9490 6.9631 6.9631 7.0855 7.0855 7.0951 7.0951 7.4262 7.4262 7.8337 7.8337 8.0804 8.0804 8.4089 8.4089 8.6881 8.6881 8.8859 8.8859 10.9381 10.9381 11.6135 11.6135 11.8874 11.8874 11.9702 11.9702 12.7221 12.7221 13.5053 13.5053 13.5336 13.5336 13.6026 13.6026 13.8734 13.8734 13.9104 13.9104 14.1886 14.1886 15.1244 15.1244 15.1401 15.1401 15.3071 15.3071 15.5140 15.5140 15.9798 15.9798 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 13698 PWs) bands (ev): -81.2858 -81.2858 -48.1567 -48.1567 -34.6672 -34.6672 -34.6672 -34.6672 -9.9457 -9.9457 -9.2902 -9.2902 -9.1928 -9.1927 -9.1913 -9.1913 -9.1440 -9.1440 -9.0079 -9.0079 -9.0049 -9.0049 -8.9369 -8.9369 -5.4985 -5.4964 -5.4964 -5.4957 -4.9032 -4.8971 -4.8970 -4.8944 -4.8791 -4.8700 -4.8700 -4.8600 -4.8368 -4.8368 -4.8210 -4.8186 -4.8186 -4.8013 -4.7976 -4.7976 -4.7622 -4.7587 -4.7512 -4.7512 -4.7238 -4.7238 -4.6685 -4.6685 -4.6305 -4.5935 -4.5855 -4.5855 -4.5082 -4.5082 -4.0659 -4.0659 -4.0500 -4.0483 -4.0483 -4.0329 -4.0297 -4.0297 -4.0170 -4.0170 -4.0065 -3.9994 -3.9994 -3.9938 -3.9767 -3.9767 -3.9472 -3.9472 -3.9465 -3.9427 -3.9149 -3.9139 -3.9139 -3.9103 -3.8863 -3.8863 -3.8712 -3.8541 -3.7972 -3.7972 -3.7255 -3.7255 -3.7077 -3.7047 -3.6909 -3.6909 0.6357 0.6357 2.6903 2.6903 3.0302 3.0302 3.0526 3.0526 3.0696 3.0700 3.4684 3.4684 3.4750 3.4816 3.7852 3.7852 4.6272 4.6272 4.6285 4.6336 4.8753 4.8753 5.2286 5.2292 5.2292 5.2477 5.4441 5.4441 5.5471 5.5471 5.6655 5.6795 5.6901 5.6901 5.9758 5.9758 6.0126 6.0232 6.1676 6.1676 6.3755 6.3755 6.4061 6.4084 6.5787 6.5787 6.9207 6.9246 6.9316 6.9316 7.0211 7.0257 7.0291 7.0291 7.7838 7.7838 7.9882 7.9882 8.0596 8.0785 8.4595 8.4595 8.6850 8.6850 8.8711 8.8731 10.2072 10.2072 11.8774 11.8774 11.9393 11.9810 12.0124 12.0124 12.4422 12.4422 13.1048 13.1091 13.1091 13.1672 13.5644 13.5824 13.5824 13.5897 13.7545 13.7545 14.2916 14.2916 15.3566 15.3566 15.6316 15.6372 15.6836 15.6836 15.9128 15.9128 16.1626 16.1626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 13696 PWs) bands (ev): -81.2858 -81.2858 -48.1567 -48.1567 -34.6672 -34.6672 -34.6672 -34.6672 -9.9323 -9.9323 -9.3088 -9.3088 -9.2000 -9.2000 -9.1917 -9.1917 -9.1526 -9.1526 -9.0076 -9.0076 -9.0001 -9.0001 -8.9202 -8.9202 -5.4999 -5.4999 -5.4929 -5.4929 -4.8975 -4.8975 -4.8905 -4.8905 -4.8766 -4.8766 -4.8621 -4.8621 -4.8397 -4.8397 -4.8251 -4.8251 -4.8150 -4.8150 -4.7929 -4.7929 -4.7711 -4.7711 -4.7459 -4.7459 -4.7228 -4.7228 -4.6860 -4.6860 -4.5994 -4.5994 -4.5825 -4.5825 -4.5096 -4.5096 -4.0678 -4.0678 -4.0499 -4.0499 -4.0366 -4.0366 -4.0236 -4.0236 -4.0216 -4.0216 -4.0107 -4.0107 -3.9966 -3.9966 -3.9781 -3.9781 -3.9507 -3.9507 -3.9436 -3.9435 -3.9253 -3.9253 -3.9187 -3.9187 -3.8866 -3.8866 -3.8598 -3.8598 -3.8081 -3.8081 -3.7197 -3.7197 -3.6975 -3.6975 -3.6710 -3.6710 0.6666 0.6666 2.4770 2.4770 3.0260 3.0260 3.2120 3.2120 3.2446 3.2446 3.4740 3.4740 3.5310 3.5310 3.9639 3.9639 4.3575 4.3575 4.3890 4.3890 5.1153 5.1153 5.1580 5.1580 5.2025 5.2025 5.2190 5.2190 5.5389 5.5389 5.7432 5.7432 5.7712 5.7712 5.8576 5.8576 6.1945 6.1945 6.2006 6.2006 6.3947 6.3947 6.4340 6.4340 6.4518 6.4518 6.8852 6.8852 6.9069 6.9069 6.9712 6.9712 7.0905 7.0905 7.7987 7.7987 8.0264 8.0264 8.0716 8.0716 8.4709 8.4709 8.6638 8.6638 8.8560 8.8560 10.4392 10.4392 11.3127 11.3127 12.0152 12.0152 12.6424 12.6424 12.6581 12.6581 12.7398 12.7398 13.3387 13.3387 13.6902 13.6902 13.7540 13.7540 13.8585 13.8585 14.2610 14.2610 15.3386 15.3386 15.4011 15.4011 15.4850 15.4850 15.7588 15.7588 15.8415 15.8415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 13685 PWs) bands (ev): -81.2858 -81.2858 -48.1567 -48.1567 -34.6672 -34.6672 -34.6672 -34.6672 -9.8848 -9.8840 -9.3916 -9.3873 -9.2181 -9.2170 -9.1989 -9.1983 -9.1392 -9.1331 -9.0069 -9.0046 -9.0002 -8.9992 -8.8838 -8.8772 -5.5054 -5.4990 -5.4921 -5.4846 -4.8908 -4.8893 -4.8844 -4.8817 -4.8698 -4.8680 -4.8597 -4.8550 -4.8453 -4.8434 -4.8349 -4.8332 -4.8224 -4.8208 -4.8109 -4.8034 -4.7819 -4.7809 -4.7552 -4.7359 -4.7356 -4.7220 -4.7079 -4.6831 -4.6071 -4.5880 -4.5735 -4.5415 -4.5396 -4.5158 -4.0799 -4.0643 -4.0558 -4.0452 -4.0413 -4.0378 -4.0375 -4.0258 -4.0188 -4.0165 -4.0064 -3.9962 -3.9932 -3.9912 -3.9817 -3.9768 -3.9637 -3.9626 -3.9528 -3.9507 -3.9462 -3.9457 -3.9357 -3.9346 -3.9185 -3.8825 -3.8582 -3.8506 -3.8160 -3.8048 -3.7377 -3.6935 -3.6729 -3.6643 -3.6385 -3.6384 0.7908 0.7932 2.3856 2.3863 2.8972 2.9030 3.2358 3.2419 3.3422 3.3467 3.5406 3.5429 3.6880 3.6911 3.9966 4.0111 4.4086 4.4089 4.5000 4.5003 4.7934 4.8120 4.8819 4.9025 5.1802 5.1996 5.2587 5.2651 5.3600 5.3723 5.7375 5.7420 5.7655 5.7695 6.0568 6.0744 6.1603 6.1640 6.2783 6.3021 6.3335 6.3386 6.3462 6.3759 6.4700 6.4855 6.7149 6.7239 6.9480 6.9516 7.0299 7.0310 7.1326 7.1340 7.7541 7.7749 7.9263 7.9644 8.1325 8.1592 8.4188 8.4330 8.5775 8.5967 8.8083 8.8099 11.1165 11.1217 11.3453 11.3464 11.7039 11.7105 12.2271 12.2363 13.1847 13.1950 13.6145 13.6517 13.7099 13.7171 13.8619 13.8744 13.9347 13.9665 14.0099 14.0426 14.2308 14.2736 14.6769 14.6910 14.8710 14.8714 15.1619 15.1763 15.3631 15.3696 15.4703 15.4724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 13683 PWs) bands (ev): -81.2858 -81.2858 -48.1567 -48.1567 -34.6672 -34.6672 -34.6671 -34.6671 -9.9014 -9.9007 -9.3673 -9.3630 -9.2198 -9.2172 -9.1951 -9.1945 -9.1361 -9.1257 -9.0095 -9.0049 -9.0033 -9.0011 -8.8963 -8.8892 -5.5043 -5.4998 -5.4925 -5.4860 -4.8956 -4.8940 -4.8866 -4.8847 -4.8740 -4.8677 -4.8642 -4.8573 -4.8420 -4.8385 -4.8291 -4.8286 -4.8236 -4.8152 -4.8063 -4.7971 -4.7849 -4.7711 -4.7502 -4.7433 -4.7378 -4.7227 -4.6959 -4.6728 -4.6152 -4.5999 -4.5753 -4.5449 -4.5357 -4.5113 -4.0774 -4.0604 -4.0572 -4.0508 -4.0432 -4.0381 -4.0312 -4.0281 -4.0192 -4.0175 -4.0123 -3.9932 -3.9887 -3.9854 -3.9798 -3.9797 -3.9634 -3.9598 -3.9501 -3.9498 -3.9358 -3.9341 -3.9300 -3.9287 -3.9150 -3.8850 -3.8573 -3.8565 -3.8104 -3.7837 -3.7582 -3.7040 -3.6769 -3.6725 -3.6526 -3.6499 0.7563 0.7586 2.5482 2.5483 2.8380 2.8403 3.0920 3.0932 3.2078 3.2146 3.5731 3.5772 3.7075 3.7200 3.9699 3.9734 4.4235 4.4652 4.5842 4.5923 4.6459 4.6542 5.0656 5.0796 5.2857 5.2902 5.3256 5.3328 5.3586 5.3689 5.6980 5.7044 5.7497 5.7518 6.0930 6.1077 6.1872 6.1906 6.2979 6.3086 6.3190 6.3368 6.3543 6.3623 6.4225 6.4365 6.7992 6.8194 6.9794 6.9812 7.0382 7.0412 7.0827 7.0905 7.6269 7.6448 7.9112 7.9387 8.1148 8.1290 8.4155 8.4317 8.6125 8.6259 8.8243 8.8280 10.9767 10.9868 11.5619 11.5914 11.7454 11.7659 11.8911 11.9050 13.1581 13.1607 13.3593 13.3728 13.5963 13.6124 13.7526 13.7533 13.7899 13.7963 13.9473 14.0013 14.1565 14.1597 14.8904 14.8999 15.2739 15.3139 15.4024 15.4297 15.4480 15.4604 15.4916 15.5381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 13762 PWs) bands (ev): -81.2859 -81.2859 -48.1568 -48.1568 -34.6672 -34.6672 -34.6672 -34.6672 -9.8997 -9.8997 -9.3777 -9.3777 -9.1958 -9.1958 -9.1947 -9.1947 -9.1427 -9.1427 -9.0053 -9.0053 -9.0025 -9.0025 -8.8941 -8.8941 -5.4965 -5.4965 -5.4950 -5.4950 -4.8968 -4.8968 -4.8894 -4.8894 -4.8657 -4.8657 -4.8620 -4.8620 -4.8385 -4.8385 -4.8264 -4.8264 -4.8212 -4.8212 -4.7991 -4.7991 -4.7671 -4.7671 -4.7669 -4.7669 -4.7333 -4.7333 -4.6783 -4.6783 -4.6029 -4.6029 -4.5500 -4.5500 -4.5372 -4.5372 -4.0655 -4.0655 -4.0547 -4.0547 -4.0515 -4.0515 -4.0252 -4.0252 -4.0218 -4.0218 -3.9934 -3.9934 -3.9897 -3.9897 -3.9768 -3.9768 -3.9637 -3.9637 -3.9473 -3.9473 -3.9347 -3.9347 -3.9263 -3.9263 -3.9074 -3.9074 -3.8557 -3.8557 -3.8031 -3.8031 -3.7104 -3.7104 -3.6840 -3.6840 -3.6600 -3.6600 0.7690 0.7690 2.6105 2.6105 2.9085 2.9085 3.1770 3.1770 3.2092 3.2092 3.4237 3.4237 3.4533 3.4533 3.7674 3.7674 4.5180 4.5180 4.5460 4.5460 5.0988 5.0988 5.1256 5.1256 5.2626 5.2626 5.4749 5.4749 5.4964 5.4964 5.7764 5.7764 5.7859 5.7859 5.8778 5.8778 5.8861 5.8861 6.2398 6.2398 6.3221 6.3221 6.3578 6.3578 6.5466 6.5466 6.9490 6.9490 6.9631 6.9631 7.0855 7.0855 7.0951 7.0951 7.4262 7.4262 7.8337 7.8337 8.0804 8.0804 8.4089 8.4089 8.6881 8.6881 8.8859 8.8859 10.9381 10.9381 11.6135 11.6135 11.8874 11.8874 11.9702 11.9702 12.7221 12.7221 13.5053 13.5053 13.5336 13.5336 13.6026 13.6026 13.8734 13.8734 13.9104 13.9104 14.1886 14.1886 15.1244 15.1244 15.1401 15.1401 15.3071 15.3071 15.5140 15.5140 15.9798 15.9798 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 13685 PWs) bands (ev): -81.2858 -81.2858 -48.1567 -48.1567 -34.6672 -34.6672 -34.6672 -34.6672 -9.8848 -9.8840 -9.3917 -9.3873 -9.2181 -9.2170 -9.1989 -9.1983 -9.1392 -9.1331 -9.0069 -9.0046 -9.0002 -8.9991 -8.8838 -8.8772 -5.5054 -5.4990 -5.4921 -5.4846 -4.8908 -4.8893 -4.8844 -4.8817 -4.8698 -4.8680 -4.8597 -4.8550 -4.8453 -4.8434 -4.8349 -4.8332 -4.8224 -4.8208 -4.8109 -4.8034 -4.7819 -4.7809 -4.7552 -4.7359 -4.7356 -4.7220 -4.7078 -4.6831 -4.6071 -4.5880 -4.5735 -4.5415 -4.5396 -4.5158 -4.0799 -4.0643 -4.0558 -4.0452 -4.0413 -4.0378 -4.0375 -4.0258 -4.0188 -4.0165 -4.0064 -3.9962 -3.9932 -3.9912 -3.9817 -3.9768 -3.9637 -3.9626 -3.9528 -3.9507 -3.9462 -3.9457 -3.9357 -3.9346 -3.9185 -3.8825 -3.8582 -3.8506 -3.8160 -3.8048 -3.7377 -3.6935 -3.6729 -3.6643 -3.6385 -3.6384 0.7908 0.7932 2.3856 2.3863 2.8972 2.9030 3.2358 3.2419 3.3422 3.3467 3.5407 3.5429 3.6880 3.6911 3.9966 4.0111 4.4086 4.4089 4.5000 4.5003 4.7934 4.8120 4.8819 4.9025 5.1802 5.1996 5.2587 5.2651 5.3600 5.3723 5.7375 5.7420 5.7655 5.7695 6.0568 6.0744 6.1603 6.1640 6.2783 6.3021 6.3335 6.3386 6.3462 6.3759 6.4700 6.4855 6.7149 6.7239 6.9480 6.9516 7.0299 7.0310 7.1326 7.1340 7.7541 7.7749 7.9263 7.9644 8.1325 8.1592 8.4188 8.4330 8.5774 8.5967 8.8083 8.8099 11.1165 11.1217 11.3453 11.3464 11.7039 11.7105 12.2271 12.2363 13.1847 13.1950 13.6145 13.6517 13.7099 13.7171 13.8619 13.8744 13.9347 13.9665 14.0099 14.0426 14.2308 14.2736 14.6769 14.6910 14.8710 14.8714 15.1619 15.1763 15.3631 15.3696 15.4703 15.4724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 13720 PWs) bands (ev): -81.2858 -81.2858 -48.1568 -48.1568 -34.6672 -34.6672 -34.6672 -34.6672 -9.8674 -9.8674 -9.4120 -9.4120 -9.2062 -9.2062 -9.1989 -9.1989 -9.1606 -9.1606 -8.9995 -8.9995 -8.9987 -8.9987 -8.8687 -8.8687 -5.5018 -5.5018 -5.4882 -5.4882 -4.8839 -4.8839 -4.8735 -4.8735 -4.8628 -4.8628 -4.8551 -4.8551 -4.8541 -4.8541 -4.8476 -4.8476 -4.8248 -4.8248 -4.8029 -4.8029 -4.7959 -4.7959 -4.7335 -4.7335 -4.7273 -4.7273 -4.7195 -4.7195 -4.5795 -4.5795 -4.5526 -4.5526 -4.5351 -4.5351 -4.0748 -4.0748 -4.0482 -4.0482 -4.0360 -4.0360 -4.0240 -4.0240 -4.0173 -4.0173 -4.0028 -4.0028 -4.0009 -4.0009 -3.9895 -3.9895 -3.9732 -3.9732 -3.9515 -3.9515 -3.9498 -3.9498 -3.9452 -3.9452 -3.8898 -3.8898 -3.8553 -3.8553 -3.8267 -3.8267 -3.6915 -3.6915 -3.6664 -3.6664 -3.6247 -3.6247 0.8134 0.8134 2.1827 2.1827 3.1632 3.1632 3.2863 3.2863 3.6276 3.6276 3.6433 3.6433 3.6988 3.6988 3.9932 3.9932 4.0001 4.0001 4.4033 4.4033 4.8618 4.8618 4.9042 4.9042 4.9415 4.9415 5.3881 5.3881 5.4053 5.4053 5.7782 5.7782 5.8382 5.8382 5.8622 5.8622 6.0659 6.0659 6.1286 6.1286 6.2994 6.2994 6.3941 6.3941 6.6210 6.6210 6.6327 6.6327 6.9687 6.9687 6.9766 6.9766 7.2295 7.2295 7.9632 7.9632 7.9990 7.9990 8.0820 8.0820 8.4838 8.4838 8.6420 8.6420 8.8469 8.8469 10.6440 10.6440 11.5874 11.5874 11.7523 11.7523 12.6716 12.6716 13.6221 13.6221 13.6539 13.6539 13.7153 13.7153 13.8622 13.8622 14.0358 14.0358 14.2243 14.2243 14.3844 14.3844 14.4600 14.4600 14.6724 14.6724 14.7614 14.7614 15.3573 15.3573 15.4739 15.4739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 13685 PWs) bands (ev): -81.2858 -81.2858 -48.1567 -48.1567 -34.6672 -34.6672 -34.6672 -34.6672 -9.8848 -9.8840 -9.3917 -9.3873 -9.2181 -9.2170 -9.1989 -9.1983 -9.1392 -9.1331 -9.0069 -9.0046 -9.0002 -8.9991 -8.8838 -8.8772 -5.5054 -5.4990 -5.4921 -5.4846 -4.8908 -4.8893 -4.8844 -4.8817 -4.8698 -4.8680 -4.8597 -4.8550 -4.8453 -4.8434 -4.8349 -4.8332 -4.8224 -4.8208 -4.8109 -4.8034 -4.7819 -4.7809 -4.7552 -4.7359 -4.7356 -4.7220 -4.7078 -4.6831 -4.6071 -4.5880 -4.5735 -4.5415 -4.5396 -4.5158 -4.0799 -4.0643 -4.0558 -4.0452 -4.0413 -4.0378 -4.0375 -4.0258 -4.0188 -4.0165 -4.0064 -3.9962 -3.9932 -3.9912 -3.9817 -3.9768 -3.9637 -3.9626 -3.9528 -3.9507 -3.9462 -3.9457 -3.9357 -3.9346 -3.9185 -3.8825 -3.8582 -3.8506 -3.8160 -3.8048 -3.7377 -3.6935 -3.6729 -3.6643 -3.6385 -3.6384 0.7908 0.7932 2.3856 2.3863 2.8972 2.9030 3.2358 3.2419 3.3422 3.3467 3.5407 3.5429 3.6880 3.6911 3.9966 4.0111 4.4086 4.4089 4.5000 4.5003 4.7934 4.8120 4.8819 4.9025 5.1802 5.1996 5.2587 5.2651 5.3600 5.3723 5.7375 5.7420 5.7655 5.7695 6.0568 6.0744 6.1604 6.1640 6.2783 6.3021 6.3335 6.3386 6.3462 6.3759 6.4700 6.4855 6.7149 6.7239 6.9480 6.9516 7.0299 7.0310 7.1326 7.1340 7.7541 7.7749 7.9263 7.9644 8.1325 8.1592 8.4188 8.4330 8.5775 8.5967 8.8083 8.8099 11.1165 11.1217 11.3453 11.3464 11.7039 11.7105 12.2271 12.2363 13.1847 13.1950 13.6145 13.6517 13.7099 13.7171 13.8619 13.8744 13.9347 13.9665 14.0099 14.0426 14.2308 14.2736 14.6769 14.6910 14.8710 14.8714 15.1619 15.1763 15.3631 15.3696 15.4703 15.4724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 13683 PWs) bands (ev): -81.2858 -81.2858 -48.1567 -48.1567 -34.6672 -34.6672 -34.6671 -34.6671 -9.9014 -9.9007 -9.3673 -9.3630 -9.2198 -9.2172 -9.1951 -9.1945 -9.1361 -9.1257 -9.0095 -9.0049 -9.0033 -9.0011 -8.8963 -8.8892 -5.5043 -5.4998 -5.4925 -5.4860 -4.8956 -4.8940 -4.8866 -4.8847 -4.8740 -4.8677 -4.8642 -4.8573 -4.8420 -4.8385 -4.8291 -4.8286 -4.8236 -4.8152 -4.8063 -4.7971 -4.7849 -4.7711 -4.7502 -4.7433 -4.7378 -4.7227 -4.6959 -4.6728 -4.6152 -4.5999 -4.5753 -4.5449 -4.5357 -4.5113 -4.0774 -4.0604 -4.0572 -4.0508 -4.0432 -4.0381 -4.0312 -4.0281 -4.0192 -4.0175 -4.0123 -3.9932 -3.9887 -3.9854 -3.9798 -3.9797 -3.9634 -3.9598 -3.9501 -3.9498 -3.9357 -3.9341 -3.9300 -3.9287 -3.9150 -3.8850 -3.8573 -3.8565 -3.8104 -3.7837 -3.7582 -3.7040 -3.6769 -3.6725 -3.6526 -3.6499 0.7563 0.7586 2.5482 2.5483 2.8380 2.8403 3.0920 3.0932 3.2078 3.2146 3.5731 3.5772 3.7075 3.7200 3.9698 3.9734 4.4235 4.4652 4.5842 4.5923 4.6459 4.6541 5.0656 5.0796 5.2857 5.2902 5.3256 5.3328 5.3586 5.3689 5.6980 5.7044 5.7497 5.7518 6.0930 6.1077 6.1872 6.1906 6.2979 6.3087 6.3190 6.3368 6.3543 6.3623 6.4225 6.4365 6.7992 6.8194 6.9794 6.9812 7.0382 7.0412 7.0827 7.0905 7.6269 7.6448 7.9112 7.9387 8.1148 8.1290 8.4155 8.4317 8.6125 8.6259 8.8243 8.8280 10.9767 10.9868 11.5619 11.5914 11.7454 11.7659 11.8911 11.9050 13.1581 13.1607 13.3593 13.3728 13.5963 13.6124 13.7526 13.7533 13.7899 13.7963 13.9473 14.0013 14.1565 14.1597 14.8904 14.8999 15.2739 15.3139 15.4024 15.4297 15.4480 15.4604 15.4916 15.5381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 13676 PWs) bands (ev): -81.2858 -81.2858 -48.1567 -48.1567 -34.6672 -34.6672 -34.6671 -34.6671 -9.8672 -9.8659 -9.4149 -9.4088 -9.2297 -9.2265 -9.2063 -9.1995 -9.1292 -9.1277 -9.0076 -9.0053 -9.0021 -8.9953 -8.8731 -8.8645 -5.5079 -5.5016 -5.4887 -5.4812 -4.8902 -4.8843 -4.8788 -4.8719 -4.8683 -4.8616 -4.8568 -4.8550 -4.8484 -4.8458 -4.8442 -4.8388 -4.8310 -4.8196 -4.8186 -4.8101 -4.8014 -4.7574 -4.7538 -4.7376 -4.7365 -4.7237 -4.7184 -4.6792 -4.6017 -4.5997 -4.5774 -4.5368 -4.5348 -4.5141 -4.0830 -4.0673 -4.0620 -4.0527 -4.0302 -4.0272 -4.0261 -4.0236 -4.0162 -4.0129 -4.0129 -4.0065 -4.0010 -3.9897 -3.9869 -3.9800 -3.9647 -3.9596 -3.9568 -3.9537 -3.9525 -3.9502 -3.9424 -3.9423 -3.9281 -3.8720 -3.8642 -3.8485 -3.8206 -3.7982 -3.7512 -3.6876 -3.6601 -3.6542 -3.6271 -3.6234 0.8274 0.8310 2.3236 2.3245 2.9627 2.9841 2.9854 2.9862 3.5322 3.5455 3.5981 3.6043 3.9239 3.9272 4.1611 4.1695 4.1809 4.1891 4.6438 4.6672 4.6786 4.7135 4.8602 4.8611 4.9960 5.0024 5.1495 5.1761 5.2737 5.2975 5.4290 5.4685 5.9971 6.0230 6.0334 6.0441 6.1852 6.1985 6.3112 6.3251 6.3535 6.3814 6.4176 6.4347 6.4683 6.5412 6.5501 6.5590 6.9499 6.9530 7.0586 7.0650 7.1658 7.1667 7.8812 7.8919 7.9092 7.9588 8.2420 8.3062 8.4516 8.4550 8.5379 8.5869 8.6059 8.6265 11.1274 11.1395 11.5809 11.6062 11.6772 11.6957 12.0537 12.0636 13.6213 13.7188 13.8053 13.8244 13.9322 13.9608 13.9712 14.0107 14.1701 14.1887 14.2983 14.3030 14.3645 14.3880 14.4058 14.4585 14.4617 14.5263 14.5668 14.6471 14.8741 14.8755 14.9582 14.9650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.0168 ev ! total energy = -1477.96409143 Ry Harris-Foulkes estimate = -1477.96409144 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -467.56933017 Ry hartree contribution = 354.78450098 Ry xc contribution = -428.03468481 Ry ewald contribution = -937.14457710 Ry smearing contrib. (-TS) = -0.00000034 Ry convergence has been achieved in 15 iterations Writing output data file In7GeIrO8.save init_run : 10.82s CPU 6.76s WALL ( 1 calls) electrons : 361.11s CPU 261.26s WALL ( 1 calls) Called by init_run: wfcinit : 8.85s CPU 5.64s WALL ( 1 calls) potinit : 0.38s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 279.83s CPU 217.78s WALL ( 15 calls) sum_band : 71.55s CPU 38.03s WALL ( 15 calls) v_of_rho : 0.58s CPU 0.30s WALL ( 16 calls) v_h : 0.03s CPU 0.02s WALL ( 16 calls) v_xc : 0.54s CPU 0.28s WALL ( 16 calls) newd : 8.77s CPU 4.93s WALL ( 16 calls) mix_rho : 0.59s CPU 0.31s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.33s WALL ( 403 calls) cegterg : 271.48s CPU 213.39s WALL ( 195 calls) Called by sum_band: sum_band:bec : 7.49s CPU 3.81s WALL ( 195 calls) addusdens : 2.48s CPU 1.62s WALL ( 15 calls) Called by *egterg: h_psi : 188.79s CPU 132.18s WALL ( 730 calls) s_psi : 13.23s CPU 11.47s WALL ( 730 calls) g_psi : 0.15s CPU 0.14s WALL ( 522 calls) cdiaghg : 51.68s CPU 51.38s WALL ( 717 calls) cegterg:over : 8.59s CPU 8.55s WALL ( 522 calls) cegterg:upda : 5.76s CPU 5.70s WALL ( 522 calls) cegterg:last : 2.46s CPU 2.51s WALL ( 195 calls) cdiaghg:chol : 2.04s CPU 2.13s WALL ( 717 calls) cdiaghg:inve : 1.70s CPU 1.68s WALL ( 717 calls) cdiaghg:para : 3.87s CPU 3.86s WALL ( 1434 calls) Called by h_psi: h_psi:vloc : 161.54s CPU 110.78s WALL ( 730 calls) h_psi:vnl : 26.87s CPU 21.14s WALL ( 730 calls) add_vuspsi : 13.41s CPU 10.63s WALL ( 730 calls) General routines calbec : 23.27s CPU 15.51s WALL ( 925 calls) fft : 1.89s CPU 0.97s WALL ( 480 calls) ffts : 0.26s CPU 0.13s WALL ( 124 calls) fftw : 201.95s CPU 130.89s WALL ( 450548 calls) interpolate : 0.61s CPU 0.32s WALL ( 124 calls) Parallel routines fft_scatter : 142.92s CPU 97.07s WALL ( 451152 calls) PWSCF : 6m24.00s CPU 4m42.52s WALL This run was terminated on: 8:23: 1 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=