Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:22 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 94 94 25 3950 3950 559 Max 95 95 26 3953 3953 564 Sum 3403 3403 925 142269 142269 20241 bravais-lattice index = 14 lattice parameter (alat) = 10.9245 a.u. unit-cell volume = 1006.4524 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.924506 celldm(2)= 1.000000 celldm(3)= 0.891368 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.891368 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.121871 ) PseudoPot. # 1 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. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) Li 3.00 6.94100 Li( 1.00) Y 11.00 88.90590 Y( 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2243742), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4487483), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2243742), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4487483), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2243742), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4487483), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2243742), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4487483), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2243742), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4487483), wk = 0.0960000 k( 16) = ( 0.0000000 -0.2309401 0.2243742), wk = 0.0480000 k( 17) = ( 0.0000000 -0.2309401 0.4487483), wk = 0.0480000 k( 18) = ( 0.0000000 -0.4618802 0.2243742), wk = 0.0480000 k( 19) = ( 0.0000000 -0.4618802 0.4487483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 -0.4000000 0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0480000 Dense grid: 142269 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.87 Mb ( 990, 124) NL pseudopotentials 1.98 Mb ( 495, 262) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3953) G-vector shells 0.01 Mb ( 1824) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.49 Mb ( 990, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 0.99 Mb ( 262, 2, 124) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.98862, renormalised to 104.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 12.9 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 25.8 secs total energy = -774.91624552 Ry Harris-Foulkes estimate = -778.04187048 Ry estimated scf accuracy < 4.08048440 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 4.1 total cpu time spent up to now is 46.4 secs total energy = -772.65368059 Ry Harris-Foulkes estimate = -780.51112906 Ry estimated scf accuracy < 24.12772415 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 4.5 total cpu time spent up to now is 66.5 secs total energy = -777.11425214 Ry Harris-Foulkes estimate = -777.46640597 Ry estimated scf accuracy < 1.01489655 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-04, avg # of iterations = 2.6 total cpu time spent up to now is 78.8 secs total energy = -777.15124495 Ry Harris-Foulkes estimate = -777.20585284 Ry estimated scf accuracy < 0.20114809 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 5.8 total cpu time spent up to now is 99.7 secs total energy = -777.19553387 Ry Harris-Foulkes estimate = -777.20443363 Ry estimated scf accuracy < 0.02364050 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 3.5 total cpu time spent up to now is 113.1 secs total energy = -777.19772195 Ry Harris-Foulkes estimate = -777.20017565 Ry estimated scf accuracy < 0.00519011 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-06, avg # of iterations = 5.1 total cpu time spent up to now is 132.7 secs total energy = -777.19972016 Ry Harris-Foulkes estimate = -777.20003346 Ry estimated scf accuracy < 0.00066284 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-07, avg # of iterations = 4.9 total cpu time spent up to now is 151.4 secs total energy = -777.19987041 Ry Harris-Foulkes estimate = -777.19992552 Ry estimated scf accuracy < 0.00022359 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 163.4 secs total energy = -777.19985666 Ry Harris-Foulkes estimate = -777.19988989 Ry estimated scf accuracy < 0.00008138 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-08, avg # of iterations = 3.9 total cpu time spent up to now is 180.2 secs total energy = -777.19987772 Ry Harris-Foulkes estimate = -777.19988467 Ry estimated scf accuracy < 0.00001969 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.1 total cpu time spent up to now is 192.1 secs total energy = -777.19987876 Ry Harris-Foulkes estimate = -777.19987962 Ry estimated scf accuracy < 0.00000204 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 4.0 total cpu time spent up to now is 211.0 secs total energy = -777.19988070 Ry Harris-Foulkes estimate = -777.19988112 Ry estimated scf accuracy < 0.00000244 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 222.2 secs total energy = -777.19988036 Ry Harris-Foulkes estimate = -777.19988075 Ry estimated scf accuracy < 0.00000119 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 238.3 secs total energy = -777.19988063 Ry Harris-Foulkes estimate = -777.19988064 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 3.7 total cpu time spent up to now is 254.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17881 PWs) bands (ev): -50.5069 -50.5069 -50.2846 -50.2846 -50.2845 -50.2845 -32.6427 -32.6427 -30.1339 -30.1339 -26.5347 -26.5347 -26.5285 -26.5285 -26.1545 -26.1545 -24.4661 -24.4661 -24.1495 -24.1495 -23.9329 -23.9329 -23.7072 -23.7072 -23.4630 -23.4630 -23.2104 -23.2104 -11.4990 -11.4990 -10.2597 -10.2597 -10.2361 -10.2361 -8.3043 -8.3043 -8.0306 -8.0306 -7.7828 -7.7828 -7.7648 -7.7648 -6.2363 -6.2363 -6.1105 -6.1105 -5.9543 -5.9543 -5.5294 -5.5294 3.8739 3.8739 4.2582 4.2582 4.2615 4.2615 4.3062 4.3062 4.7530 4.7530 4.7641 4.7641 5.2976 5.2976 5.6397 5.6397 5.8036 5.8036 5.8204 5.8204 6.7589 6.7589 6.7649 6.7649 7.1445 7.1445 7.3735 7.3735 7.3741 7.3741 8.0249 8.0249 8.0796 8.0796 8.0880 8.0880 8.1887 8.1887 8.3166 8.3166 8.3239 8.3239 9.0015 9.0015 9.2216 9.2216 9.2474 9.2474 10.5431 10.5431 10.8568 10.8568 10.8787 10.8787 12.8447 12.8447 12.8564 12.8564 12.9782 12.9782 14.4206 14.4206 14.4917 14.4917 14.5653 14.5653 15.4684 15.4684 15.5092 15.5092 15.5531 15.5531 16.4999 16.5002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2244 ( 17821 PWs) bands (ev): -50.5069 -50.5069 -50.2845 -50.2845 -50.2845 -50.2845 -32.6427 -32.6427 -30.1338 -30.1338 -26.5347 -26.5347 -26.5285 -26.5285 -26.1545 -26.1545 -24.4661 -24.4661 -24.1496 -24.1496 -23.9330 -23.9330 -23.7072 -23.7072 -23.4631 -23.4631 -23.2104 -23.2104 -11.5137 -11.5137 -10.3133 -10.3133 -10.2528 -10.2526 -8.1555 -8.1555 -8.0151 -8.0151 -7.7006 -7.7006 -7.6923 -7.6923 -6.3134 -6.3134 -6.1934 -6.1932 -6.0764 -6.0764 -5.5355 -5.5355 3.9150 3.9150 4.3167 4.3167 4.3224 4.3264 4.4946 4.4946 4.8821 4.8885 4.8961 4.8961 5.2834 5.2834 5.6010 5.6010 5.8042 5.8101 5.8231 5.8231 6.5939 6.5961 6.5961 6.6066 6.9790 6.9790 7.3625 7.3692 7.3696 7.3696 7.8702 7.8839 7.8945 7.8945 8.0429 8.0429 8.2128 8.2128 8.4466 8.4466 8.4561 8.4636 8.7668 8.7668 9.2121 9.2121 9.2378 9.2424 10.6021 10.6021 10.9120 10.9135 10.9314 10.9314 12.8508 12.8511 12.8653 12.8653 13.1443 13.1443 14.4151 14.4151 14.4799 14.4799 14.5437 14.5449 15.6454 15.6479 15.6791 15.6791 15.7426 15.7426 16.4854 16.4908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4487 ( 17732 PWs) bands (ev): -50.5069 -50.5069 -50.2845 -50.2845 -50.2845 -50.2845 -32.6427 -32.6427 -30.1338 -30.1338 -26.5348 -26.5348 -26.5285 -26.5285 -26.1545 -26.1545 -24.4660 -24.4660 -24.1496 -24.1496 -23.9331 -23.9331 -23.7073 -23.7073 -23.4632 -23.4632 -23.2104 -23.2104 -11.5375 -11.5375 -10.3894 -10.3894 -10.2786 -10.2785 -8.0543 -8.0543 -7.8254 -7.8254 -7.5477 -7.5476 -7.5455 -7.5455 -6.4653 -6.4653 -6.3479 -6.3477 -6.3142 -6.3142 -5.5425 -5.5425 3.9884 3.9884 4.4172 4.4172 4.4303 4.4331 4.8540 4.8540 5.1423 5.1488 5.1535 5.1535 5.2612 5.2612 5.5836 5.5836 5.8072 5.8122 5.8233 5.8233 6.3814 6.3864 6.3864 6.3956 6.6547 6.6547 7.1786 7.1788 7.2033 7.2033 7.6664 7.6727 7.6793 7.6793 7.7861 7.7861 8.2524 8.2524 8.6717 8.6717 8.6809 8.6824 8.6824 8.6862 9.1571 9.1571 9.1867 9.1910 10.6896 10.6896 10.9911 10.9920 11.0054 11.0054 12.8552 12.8555 12.8691 12.8691 13.3690 13.3690 14.4026 14.4026 14.4686 14.4686 14.5144 14.5150 15.9450 15.9486 15.9754 15.9754 16.1412 16.1412 16.3488 16.3497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 17771 PWs) bands (ev): -50.5037 -50.5037 -50.2879 -50.2879 -50.2845 -50.2845 -32.6427 -32.6427 -30.1339 -30.1339 -26.5277 -26.5275 -26.5155 -26.5126 -26.1617 -26.1592 -24.4509 -24.4495 -24.1433 -24.1377 -23.9346 -23.9344 -23.7213 -23.7206 -23.4786 -23.4721 -23.2373 -23.2370 -11.5065 -11.5061 -10.2795 -10.2791 -10.2522 -10.2522 -8.1720 -8.1527 -8.0100 -8.0092 -7.7127 -7.7104 -7.6883 -7.6691 -6.3343 -6.3288 -6.2070 -6.2039 -6.0634 -6.0557 -5.5558 -5.5552 4.0247 4.0296 4.4511 4.4538 4.4653 4.4658 4.5072 4.5076 4.7541 4.7549 4.8510 4.8520 5.2894 5.2989 5.4884 5.4889 5.7946 5.8068 5.8398 5.8403 6.5354 6.5449 6.7112 6.7194 6.8976 6.9342 7.3286 7.3289 7.4267 7.4558 7.6822 7.7134 7.7990 7.8228 8.1875 8.2058 8.2249 8.2418 8.4050 8.4059 8.4520 8.4599 8.7709 8.7872 9.0845 9.1023 9.1242 9.1243 10.6107 10.6168 11.0176 11.0183 11.0558 11.0617 12.8002 12.8046 12.8521 12.8588 13.1198 13.1536 14.2531 14.2671 14.3162 14.3292 14.5025 14.5048 15.2384 15.2427 15.6109 15.6119 15.7731 15.7812 16.3722 16.3799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2244 ( 17786 PWs) bands (ev): -50.5037 -50.5037 -50.2879 -50.2879 -50.2845 -50.2845 -32.6427 -32.6427 -30.1339 -30.1339 -26.5277 -26.5276 -26.5156 -26.5126 -26.1617 -26.1593 -24.4509 -24.4495 -24.1434 -24.1377 -23.9347 -23.9345 -23.7213 -23.7207 -23.4786 -23.4722 -23.2373 -23.2370 -11.5159 -11.5147 -10.3220 -10.3181 -10.2516 -10.2513 -8.0862 -8.0733 -7.9941 -7.9898 -7.7038 -7.7029 -7.5909 -7.5775 -6.4236 -6.4109 -6.2459 -6.2343 -6.1188 -6.1133 -5.5610 -5.5610 4.0695 4.0758 4.5004 4.5032 4.5166 4.5200 4.6112 4.6154 4.7866 4.7867 4.8593 4.8628 5.2909 5.2999 5.5565 5.5616 5.8277 5.8291 5.8487 5.8556 6.5124 6.5184 6.5696 6.5761 6.8176 6.8393 7.1990 7.2183 7.4402 7.4720 7.6345 7.6687 7.7197 7.7513 8.0985 8.1065 8.2219 8.2302 8.4861 8.4883 8.5527 8.5552 8.7716 8.7956 8.9865 9.0201 9.0900 9.0979 10.6275 10.6326 11.0114 11.0169 11.0823 11.0908 12.8375 12.8439 12.8602 12.8609 13.2360 13.2546 14.2281 14.2381 14.3062 14.3139 14.4915 14.4941 15.1916 15.1933 15.8308 15.8316 15.9172 15.9258 16.3463 16.3546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4487 ( 17769 PWs) bands (ev): -50.5037 -50.5037 -50.2879 -50.2879 -50.2845 -50.2845 -32.6427 -32.6427 -30.1338 -30.1338 -26.5277 -26.5276 -26.5155 -26.5126 -26.1617 -26.1594 -24.4509 -24.4495 -24.1434 -24.1378 -23.9348 -23.9346 -23.7214 -23.7209 -23.4788 -23.4723 -23.2373 -23.2370 -11.5315 -11.5277 -10.3712 -10.3618 -10.2677 -10.2673 -8.0335 -8.0306 -7.8330 -7.8129 -7.5974 -7.5946 -7.5806 -7.5776 -6.4653 -6.4408 -6.3430 -6.3195 -6.2872 -6.2720 -5.5686 -5.5682 4.1488 4.1546 4.5651 4.5653 4.5761 4.5805 4.7283 4.7339 4.8828 4.8849 5.0034 5.0071 5.3761 5.3863 5.5632 5.5676 5.8111 5.8247 5.8415 5.8490 6.4068 6.4086 6.4798 6.4822 6.7312 6.7540 7.1610 7.1708 7.2635 7.2829 7.5386 7.5615 7.6154 7.6398 7.9650 7.9660 8.1710 8.1775 8.5585 8.5612 8.6689 8.6696 8.7244 8.7329 8.9559 8.9720 9.0936 9.1010 10.6574 10.6582 11.0715 11.0757 11.0893 11.1048 12.8536 12.8556 12.8729 12.8783 13.4400 13.4454 14.1684 14.1901 14.2595 14.2717 14.4736 14.4808 15.2904 15.3015 15.9379 15.9438 15.9901 16.0038 16.1079 16.1168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 17756 PWs) bands (ev): -50.4982 -50.4982 -50.2936 -50.2936 -50.2845 -50.2845 -32.6426 -32.6426 -30.1340 -30.1340 -26.5210 -26.5208 -26.4853 -26.4829 -26.1727 -26.1709 -24.4227 -24.4216 -24.1260 -24.1223 -23.9380 -23.9375 -23.7450 -23.7442 -23.5009 -23.4963 -23.2794 -23.2788 -11.5181 -11.5178 -10.3134 -10.3128 -10.2723 -10.2722 -7.9764 -7.9756 -7.8587 -7.8418 -7.6273 -7.6210 -7.5279 -7.5186 -6.5097 -6.4933 -6.3771 -6.3598 -6.2790 -6.2761 -5.5981 -5.5977 4.3784 4.3784 4.5462 4.5486 4.7069 4.7070 4.9614 4.9625 5.0227 5.0263 5.1418 5.1560 5.3482 5.3671 5.4276 5.4349 5.6813 5.6886 5.8963 5.8976 6.1178 6.1204 6.4100 6.4424 6.5908 6.5962 6.9996 7.0069 7.2396 7.2535 7.4824 7.5062 7.5356 7.5370 7.9633 7.9639 8.1395 8.1436 8.5291 8.5313 8.6689 8.6692 8.6963 8.7017 8.9484 8.9513 9.0861 9.0868 10.7336 10.7364 11.2462 11.2473 11.3450 11.3495 12.7214 12.7256 12.8327 12.8366 13.4095 13.4274 13.8889 13.8895 14.0493 14.0508 14.4938 14.4939 14.8235 14.8329 15.7379 15.7393 15.9294 15.9367 16.2771 16.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2244 ( 17750 PWs) bands (ev): -50.4982 -50.4982 -50.2936 -50.2936 -50.2845 -50.2845 -32.6426 -32.6426 -30.1339 -30.1339 -26.5210 -26.5208 -26.4854 -26.4829 -26.1728 -26.1710 -24.4227 -24.4217 -24.1261 -24.1223 -23.9381 -23.9376 -23.7451 -23.7443 -23.5009 -23.4964 -23.2794 -23.2788 -11.5178 -11.5173 -10.3216 -10.3187 -10.2628 -10.2625 -7.9881 -7.9822 -7.8277 -7.8256 -7.6476 -7.6442 -7.5761 -7.5745 -6.4745 -6.4696 -6.3326 -6.3271 -6.2786 -6.2679 -5.6020 -5.6019 4.3332 4.3389 4.5429 4.5451 4.6885 4.7012 4.9424 4.9481 5.0054 5.0057 5.1162 5.1185 5.3569 5.3648 5.4399 5.4426 5.7730 5.7801 5.8775 5.8783 6.0773 6.0848 6.5636 6.5790 6.6035 6.6119 6.9998 7.0136 7.2134 7.2308 7.5546 7.5575 7.5878 7.6044 8.0105 8.0182 8.1514 8.1573 8.2632 8.2642 8.6803 8.6812 8.8587 8.8616 8.9609 8.9784 9.0145 9.0183 10.6824 10.6835 11.2202 11.2310 11.2883 11.2920 12.7766 12.7791 12.8270 12.8297 13.4323 13.4355 13.8678 13.8725 14.0637 14.0662 14.4855 14.4876 14.7676 14.7799 15.7775 15.7832 15.9108 15.9116 16.1043 16.1155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4487 ( 17764 PWs) bands (ev): -50.4982 -50.4982 -50.2936 -50.2936 -50.2845 -50.2845 -32.6426 -32.6426 -30.1338 -30.1338 -26.5211 -26.5208 -26.4853 -26.4830 -26.1729 -26.1712 -24.4228 -24.4218 -24.1261 -24.1224 -23.9382 -23.9378 -23.7453 -23.7445 -23.5011 -23.4965 -23.2795 -23.2789 -11.5179 -11.5157 -10.3292 -10.3232 -10.2521 -10.2521 -8.0001 -7.9996 -7.8504 -7.8444 -7.6889 -7.6800 -7.5664 -7.5658 -6.4883 -6.4862 -6.3337 -6.3294 -6.1768 -6.1625 -5.6090 -5.6088 4.2624 4.2709 4.4979 4.4989 4.5732 4.5810 4.9301 4.9407 5.0727 5.0739 5.1985 5.2045 5.3346 5.3497 5.5185 5.5238 5.7029 5.7167 5.8528 5.8557 6.1964 6.1992 6.5916 6.5957 6.7433 6.7576 6.9562 6.9598 7.2870 7.2935 7.5123 7.5201 7.8315 7.8431 7.9776 7.9793 8.0961 8.0998 8.2039 8.2054 8.6391 8.6402 8.6946 8.6982 8.9698 8.9782 9.1381 9.1405 10.5773 10.5781 11.1598 11.1696 11.2758 11.2828 12.8136 12.8172 12.8422 12.8467 13.5316 13.5507 13.8047 13.8238 14.0297 14.0327 14.4803 14.4810 14.6732 14.6740 15.5574 15.5595 15.8475 15.8526 15.9807 15.9817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 17758 PWs) bands (ev): -50.4993 -50.4993 -50.2925 -50.2925 -50.2845 -50.2845 -32.6426 -32.6426 -30.1340 -30.1340 -26.5212 -26.5191 -26.4950 -26.4893 -26.1741 -26.1647 -24.4360 -24.4193 -24.1392 -24.1165 -23.9477 -23.9262 -23.7484 -23.7305 -23.5031 -23.4809 -23.2859 -23.2606 -11.5163 -11.5151 -10.3041 -10.3031 -10.2731 -10.2705 -7.9840 -7.9826 -7.9403 -7.9190 -7.6258 -7.6047 -7.5839 -7.5456 -6.4906 -6.4488 -6.3644 -6.3180 -6.2283 -6.2198 -5.5907 -5.5895 4.2961 4.2973 4.6202 4.6243 4.7737 4.7819 4.7885 4.8029 4.8445 4.8459 4.9434 4.9731 5.3328 5.3543 5.5142 5.5332 5.7426 5.7601 5.8526 5.8563 6.1809 6.1917 6.3861 6.4170 6.6446 6.6692 7.1300 7.1737 7.3880 7.4048 7.5223 7.5333 7.6848 7.7147 7.9546 7.9619 8.2244 8.2315 8.4325 8.4391 8.6169 8.6232 8.6984 8.7032 8.8303 8.8483 9.0882 9.0937 10.7421 10.7488 11.2030 11.2349 11.2706 11.3029 12.6111 12.6270 12.9929 13.0198 13.3070 13.3231 13.9470 13.9740 14.2232 14.2601 14.3204 14.3583 15.0257 15.0412 15.5483 15.5501 15.9704 15.9814 16.1715 16.1907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2244 ( 17762 PWs) bands (ev): -50.4993 -50.4993 -50.2925 -50.2925 -50.2846 -50.2845 -32.6426 -32.6426 -30.1339 -30.1339 -26.5212 -26.5191 -26.4950 -26.4893 -26.1742 -26.1648 -24.4361 -24.4194 -24.1392 -24.1166 -23.9478 -23.9263 -23.7485 -23.7306 -23.5032 -23.4810 -23.2859 -23.2606 -11.5177 -11.5164 -10.3206 -10.3175 -10.2618 -10.2605 -7.9987 -7.9935 -7.9256 -7.9140 -7.6385 -7.6255 -7.5340 -7.5215 -6.5205 -6.4833 -6.3915 -6.3474 -6.1718 -6.1597 -5.5950 -5.5939 4.3124 4.3147 4.5384 4.5475 4.6652 4.6703 4.8111 4.8220 4.8814 4.8910 5.0645 5.0841 5.3487 5.3716 5.5370 5.5558 5.7442 5.7588 5.8445 5.8510 6.2651 6.2749 6.3829 6.4102 6.6761 6.6924 7.0426 7.0840 7.4098 7.4364 7.5064 7.5133 7.7345 7.7657 7.9618 7.9678 8.1831 8.1875 8.3579 8.3625 8.5976 8.6043 8.8114 8.8194 8.9014 8.9176 8.9836 8.9965 10.6807 10.6877 11.1541 11.1716 11.2908 11.3108 12.6515 12.6660 12.9861 13.0136 13.3930 13.3973 13.9256 13.9392 14.2050 14.2464 14.3175 14.3513 14.9663 14.9734 15.5734 15.5803 15.8485 15.8711 16.1363 16.1601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4487 ( 17775 PWs) bands (ev): -50.4993 -50.4993 -50.2925 -50.2925 -50.2846 -50.2845 -32.6426 -32.6426 -30.1338 -30.1338 -26.5212 -26.5191 -26.4951 -26.4893 -26.1744 -26.1649 -24.4361 -24.4195 -24.1393 -24.1167 -23.9480 -23.9264 -23.7487 -23.7308 -23.5034 -23.4811 -23.2860 -23.2607 -11.5210 -11.5175 -10.3393 -10.3312 -10.2539 -10.2528 -8.0073 -8.0059 -7.8662 -7.8540 -7.6751 -7.6683 -7.5414 -7.5356 -6.5206 -6.4939 -6.3487 -6.3126 -6.1838 -6.1622 -5.6021 -5.6008 4.3546 4.3603 4.4080 4.4222 4.6227 4.6325 4.8359 4.8492 4.9052 4.9127 5.1601 5.1822 5.3615 5.4037 5.5661 5.5868 5.6639 5.6924 5.9024 5.9052 6.3237 6.3313 6.4616 6.4814 6.6663 6.6750 7.0674 7.1200 7.3682 7.4055 7.5071 7.5364 7.7814 7.8097 7.9129 7.9238 8.0827 8.0965 8.4222 8.4346 8.6055 8.6209 8.6523 8.6667 8.9498 8.9589 9.0267 9.0497 10.6105 10.6146 11.1105 11.1248 11.2587 11.2784 12.7116 12.7244 12.9741 13.0006 13.5111 13.5286 13.8715 13.8852 14.1956 14.2378 14.2991 14.3328 14.8981 14.9075 15.5072 15.5348 15.7610 15.7766 16.0639 16.0855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 17754 PWs) bands (ev): -50.4965 -50.4965 -50.2954 -50.2954 -50.2845 -50.2845 -32.6426 -32.6426 -30.1340 -30.1340 -26.5159 -26.5140 -26.4834 -26.4732 -26.1837 -26.1679 -24.4271 -24.3979 -24.1403 -24.0988 -23.9585 -23.9196 -23.7664 -23.7350 -23.5206 -23.4835 -23.3195 -23.2750 -11.5222 -11.5204 -10.3173 -10.3159 -10.2868 -10.2828 -7.9643 -7.9640 -7.7074 -7.6845 -7.6218 -7.6029 -7.5116 -7.4682 -6.5897 -6.5307 -6.4634 -6.3857 -6.3763 -6.3483 -5.6127 -5.6112 4.5375 4.5602 4.6046 4.6225 4.7706 4.7807 5.0433 5.0574 5.1791 5.1924 5.2630 5.2896 5.3381 5.3584 5.4792 5.5112 5.6028 5.6078 5.8504 5.8598 6.0021 6.0187 6.0960 6.1223 6.5524 6.5786 6.8455 6.8971 7.3193 7.3376 7.4217 7.4334 7.5206 7.5490 7.7916 7.8067 8.2695 8.2773 8.5217 8.5249 8.6161 8.6206 8.6970 8.7070 8.8112 8.8354 8.9956 8.9981 10.8371 10.8406 11.3153 11.3511 11.4355 11.4690 12.4955 12.5141 13.0842 13.1133 13.4115 13.4285 13.7872 13.8565 14.0514 14.0880 14.2923 14.3183 14.9347 14.9423 15.4653 15.4769 15.9032 15.9266 16.1569 16.1796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2244 ( 17762 PWs) bands (ev): -50.4964 -50.4964 -50.2954 -50.2954 -50.2846 -50.2846 -32.6426 -32.6426 -30.1339 -30.1339 -26.5159 -26.5140 -26.4835 -26.4731 -26.1838 -26.1680 -24.4271 -24.3980 -24.1403 -24.0988 -23.9587 -23.9196 -23.7665 -23.7351 -23.5207 -23.4836 -23.3195 -23.2751 -11.5186 -11.5175 -10.3151 -10.3139 -10.2731 -10.2706 -7.9732 -7.9697 -7.7380 -7.7181 -7.6881 -7.6677 -7.5432 -7.5252 -6.5504 -6.5030 -6.3980 -6.3427 -6.3095 -6.2725 -5.6162 -5.6145 4.4449 4.4547 4.5364 4.5434 4.6847 4.6993 5.0702 5.0783 5.1940 5.2103 5.2324 5.2657 5.3504 5.3727 5.4715 5.5019 5.5870 5.6037 5.8334 5.8447 6.0719 6.0857 6.2392 6.2515 6.6581 6.6875 6.8420 6.8971 7.3578 7.3740 7.4857 7.5117 7.6215 7.6467 7.8133 7.8315 8.2570 8.2626 8.3254 8.3298 8.5316 8.5359 8.8264 8.8381 8.9187 8.9251 8.9464 8.9631 10.7492 10.7526 11.2491 11.2809 11.3936 11.4244 12.5397 12.5571 13.0791 13.1081 13.4406 13.4546 13.8071 13.8632 14.0451 14.0758 14.2926 14.3143 14.8625 14.8657 15.4702 15.4778 15.7145 15.7405 16.0590 16.0750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4487 ( 17764 PWs) bands (ev): -50.4964 -50.4964 -50.2954 -50.2954 -50.2846 -50.2846 -32.6426 -32.6426 -30.1338 -30.1338 -26.5159 -26.5140 -26.4835 -26.4731 -26.1840 -26.1681 -24.4272 -24.3982 -24.1404 -24.0989 -23.9589 -23.9197 -23.7668 -23.7353 -23.5208 -23.4837 -23.3196 -23.2751 -11.5133 -11.5125 -10.3148 -10.3130 -10.2475 -10.2459 -7.9927 -7.9893 -7.8410 -7.8373 -7.6942 -7.6883 -7.6115 -7.6007 -6.4950 -6.4492 -6.3382 -6.2944 -6.1837 -6.1531 -5.6222 -5.6203 4.2711 4.2850 4.4554 4.4628 4.5989 4.6178 5.0832 5.1053 5.1491 5.1568 5.1956 5.1993 5.3921 5.4251 5.4815 5.5089 5.5597 5.5826 5.9036 5.9116 6.1556 6.1643 6.4228 6.4358 6.7737 6.8195 6.9048 6.9627 7.3624 7.3818 7.5585 7.5821 7.7494 7.7874 7.9034 7.9072 8.0766 8.0983 8.3634 8.3685 8.5150 8.5207 8.6963 8.7031 8.9167 8.9266 9.0904 9.1087 10.5903 10.5950 11.1522 11.1799 11.3178 11.3456 12.6083 12.6239 13.0545 13.0840 13.4981 13.5112 13.8164 13.8553 14.0423 14.0598 14.2930 14.3136 14.6923 14.7061 15.4115 15.4403 15.6466 15.6550 15.9388 15.9559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2309 0.2244 ( 17786 PWs) bands (ev): -50.5037 -50.5037 -50.2879 -50.2879 -50.2845 -50.2845 -32.6427 -32.6427 -30.1339 -30.1339 -26.5277 -26.5276 -26.5155 -26.5126 -26.1617 -26.1593 -24.4509 -24.4495 -24.1434 -24.1377 -23.9347 -23.9345 -23.7213 -23.7207 -23.4786 -23.4722 -23.2373 -23.2370 -11.5158 -11.5145 -10.3187 -10.3160 -10.2543 -10.2540 -8.1027 -8.0814 -8.0010 -7.9997 -7.6946 -7.6781 -7.5689 -7.5661 -6.4227 -6.4210 -6.3069 -6.2965 -6.0690 -6.0561 -5.5611 -5.5610 4.0748 4.0811 4.4133 4.4143 4.4679 4.4737 4.6163 4.6218 4.8884 4.8886 4.9830 4.9831 5.3112 5.3238 5.4411 5.4431 5.7490 5.7612 5.8675 5.8677 6.4981 6.5122 6.7223 6.7514 6.7670 6.7765 7.2647 7.2966 7.3628 7.3651 7.4851 7.5204 7.8997 7.9152 8.1093 8.1241 8.1979 8.2071 8.4404 8.4438 8.5708 8.5732 8.7460 8.7645 8.9481 8.9798 9.1431 9.1461 10.5895 10.5963 11.0080 11.0120 11.1355 11.1435 12.8130 12.8201 12.8715 12.8746 13.2672 13.2819 14.2109 14.2338 14.2739 14.2946 14.4927 14.4979 15.3299 15.3318 15.5533 15.5544 15.8593 15.8690 16.3484 16.3586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2309 0.4487 ( 17769 PWs) bands (ev): -50.5037 -50.5037 -50.2879 -50.2879 -50.2845 -50.2845 -32.6427 -32.6427 -30.1338 -30.1338 -26.5278 -26.5276 -26.5155 -26.5126 -26.1617 -26.1594 -24.4509 -24.4495 -24.1434 -24.1378 -23.9348 -23.9346 -23.7214 -23.7209 -23.4788 -23.4723 -23.2373 -23.2370 -11.5315 -11.5277 -10.3711 -10.3631 -10.2666 -10.2659 -8.0338 -8.0329 -7.8890 -7.8703 -7.5966 -7.5928 -7.4918 -7.4905 -6.5190 -6.5145 -6.4058 -6.3981 -6.1880 -6.1659 -5.5686 -5.5681 4.1447 4.1505 4.5098 4.5144 4.5354 4.5416 4.7330 4.7424 4.9600 4.9608 5.0926 5.1027 5.3892 5.4031 5.5032 5.5100 5.7119 5.7268 5.8874 5.8919 6.4725 6.4776 6.5660 6.5727 6.5952 6.6200 7.0939 7.1071 7.3129 7.3161 7.4788 7.5010 7.7101 7.7209 8.0054 8.0089 8.1428 8.1502 8.5583 8.5631 8.6302 8.6387 8.7417 8.7469 8.9337 8.9522 9.1175 9.1218 10.6251 10.6275 11.0484 11.0501 11.1447 11.1561 12.8478 12.8551 12.8827 12.8851 13.4487 13.4554 14.1630 14.1919 14.2351 14.2563 14.4753 14.4828 15.3828 15.3980 15.7209 15.7219 15.9191 15.9335 16.2343 16.2405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4619 0.2244 ( 17750 PWs) bands (ev): -50.4982 -50.4982 -50.2936 -50.2936 -50.2845 -50.2845 -32.6426 -32.6426 -30.1339 -30.1339 -26.5210 -26.5208 -26.4853 -26.4829 -26.1728 -26.1711 -24.4227 -24.4217 -24.1260 -24.1224 -23.9380 -23.9377 -23.7451 -23.7443 -23.5010 -23.4963 -23.2794 -23.2788 -11.5178 -11.5169 -10.3152 -10.3136 -10.2688 -10.2681 -7.9862 -7.9831 -7.8964 -7.8829 -7.6434 -7.6363 -7.4827 -7.4797 -6.5479 -6.5363 -6.4095 -6.4007 -6.1660 -6.1639 -5.6023 -5.6023 4.3567 4.3619 4.5071 4.5092 4.5627 4.5655 4.9395 4.9509 5.0901 5.0983 5.2641 5.2678 5.3488 5.3664 5.4773 5.4910 5.5932 5.6091 5.9240 5.9268 6.1576 6.1671 6.4786 6.4997 6.6574 6.6584 6.8738 6.8752 7.2888 7.2979 7.4955 7.4994 7.6923 7.7022 8.0138 8.0266 8.0732 8.0734 8.3273 8.3362 8.6711 8.6743 8.7996 8.8017 8.9702 8.9704 9.0431 9.0476 10.6477 10.6526 11.1931 11.2051 11.3622 11.3716 12.7430 12.7557 12.8478 12.8497 13.4802 13.4911 13.8514 13.8583 14.0060 14.0169 14.4913 14.4940 14.8225 14.8248 15.6227 15.6276 15.7594 15.7726 16.0618 16.0747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4619 0.4487 ( 17764 PWs) bands (ev): -50.4982 -50.4982 -50.2936 -50.2936 -50.2845 -50.2845 -32.6426 -32.6426 -30.1338 -30.1338 -26.5211 -26.5209 -26.4853 -26.4830 -26.1729 -26.1712 -24.4228 -24.4218 -24.1261 -24.1224 -23.9382 -23.9378 -23.7453 -23.7445 -23.5011 -23.4965 -23.2795 -23.2789 -11.5180 -11.5156 -10.3302 -10.3254 -10.2495 -10.2493 -8.0089 -8.0067 -7.9331 -7.9319 -7.6125 -7.6080 -7.5050 -7.5041 -6.5552 -6.5487 -6.3989 -6.3945 -6.0857 -6.0807 -5.6091 -5.6087 4.2340 4.2359 4.4774 4.4782 4.5718 4.5759 4.9171 4.9307 5.1253 5.1324 5.2352 5.2428 5.3732 5.4019 5.5372 5.5515 5.6103 5.6294 5.8907 5.8919 6.2021 6.2086 6.6503 6.6533 6.6902 6.7007 6.8683 6.8696 7.3004 7.3085 7.4481 7.4583 7.9280 7.9310 7.9866 7.9903 8.0576 8.0626 8.2481 8.2597 8.6130 8.6183 8.7036 8.7092 8.9581 8.9634 9.1444 9.1479 10.5350 10.5380 11.1478 11.1533 11.3205 11.3314 12.8104 12.8160 12.8504 12.8552 13.5710 13.5788 13.7934 13.8030 13.9971 14.0065 14.4843 14.4868 14.7081 14.7205 15.4605 15.4625 15.7508 15.7638 15.9955 16.0045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.8122 ev ! total energy = -777.19988064 Ry Harris-Foulkes estimate = -777.19988064 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -312.76418962 Ry hartree contribution = 210.96938766 Ry xc contribution = -140.50468192 Ry ewald contribution = -534.90039676 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file LiYMo3O8.save init_run : 12.94s CPU 7.22s WALL ( 1 calls) electrons : 367.68s CPU 241.17s WALL ( 1 calls) Called by init_run: wfcinit : 11.18s CPU 6.16s WALL ( 1 calls) potinit : 0.32s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 302.51s CPU 206.46s WALL ( 15 calls) sum_band : 58.47s CPU 30.76s WALL ( 15 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.21s CPU 0.11s WALL ( 16 calls) newd : 6.44s CPU 3.83s WALL ( 16 calls) mix_rho : 0.29s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.65s CPU 0.81s WALL ( 589 calls) cegterg : 285.65s CPU 197.63s WALL ( 285 calls) Called by sum_band: sum_band:bec : 5.66s CPU 2.87s WALL ( 285 calls) addusdens : 3.59s CPU 2.35s WALL ( 15 calls) Called by *egterg: h_psi : 189.39s CPU 114.58s WALL ( 1317 calls) s_psi : 17.12s CPU 11.94s WALL ( 1317 calls) g_psi : 0.48s CPU 0.39s WALL ( 1013 calls) cdiaghg : 38.40s CPU 37.02s WALL ( 1298 calls) cegterg:over : 12.61s CPU 12.45s WALL ( 1013 calls) cegterg:upda : 15.62s CPU 12.37s WALL ( 1013 calls) cegterg:last : 3.74s CPU 3.70s WALL ( 285 calls) cdiaghg:chol : 2.30s CPU 2.33s WALL ( 1298 calls) cdiaghg:inve : 1.74s CPU 1.71s WALL ( 1298 calls) cdiaghg:para : 2.90s CPU 3.04s WALL ( 2596 calls) Called by h_psi: h_psi:vloc : 150.55s CPU 88.27s WALL ( 1317 calls) h_psi:vnl : 37.26s CPU 25.32s WALL ( 1317 calls) add_vuspsi : 19.12s CPU 12.84s WALL ( 1317 calls) General routines calbec : 28.86s CPU 17.91s WALL ( 1602 calls) fft : 0.49s CPU 0.23s WALL ( 300 calls) fftw : 172.91s CPU 98.64s WALL ( 459480 calls) Parallel routines fft_scatter : 67.86s CPU 42.80s WALL ( 459780 calls) PWSCF : 6m29.40s CPU 4m22.98s WALL This run was terminated on: 4:16:45 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=