Program PWSCF v.5.4.0 starts on 29Mar2017 at 6: 6:11 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 50 50 13 3854 3854 531 Max 51 51 14 3861 3861 542 Sum 3631 3631 969 277705 277705 38479 bravais-lattice index = 14 lattice parameter (alat) = 9.9995 a.u. unit-cell volume = 1965.7515 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 9.999485 celldm(2)= 1.106284 celldm(3)= 1.777171 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.106284 0.000000 ) a(3) = ( 0.000000 0.000000 1.777171 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.903927 -0.000000 ) b(3) = ( 0.000000 0.000000 0.562692 ) 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 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. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5531418 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8885855 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5531418 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8885855 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1875640), wk = 0.0266667 k( 3) = ( 0.0000000 0.1807855 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1807855 0.1875640), wk = 0.0533333 k( 5) = ( 0.0000000 0.3615709 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3615709 0.1875640), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1875640), wk = 0.0533333 k( 9) = ( 0.2000000 0.1807855 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1807855 0.1875640), wk = 0.1066667 k( 11) = ( 0.2000000 0.3615709 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3615709 0.1875640), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1875640), wk = 0.0533333 k( 15) = ( 0.4000000 0.1807855 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1807855 0.1875640), wk = 0.1066667 k( 17) = ( 0.4000000 0.3615709 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3615709 0.1875640), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 277705 G-vectors FFT dimensions: ( 72, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.04 Mb ( 998, 134) NL pseudopotentials 2.74 Mb ( 499, 360) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3861) G-vector shells 0.01 Mb ( 1956) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.16 Mb ( 998, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.47 Mb ( 360, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.98124, renormalised to 112.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 14.7 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 44.6 secs total energy = -576.33267262 Ry Harris-Foulkes estimate = -583.57922422 Ry estimated scf accuracy < 9.20384596 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-03, avg # of iterations = 3.0 total cpu time spent up to now is 87.3 secs total energy = -577.33208194 Ry Harris-Foulkes estimate = -586.20481581 Ry estimated scf accuracy < 21.02012232 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-03, avg # of iterations = 3.1 total cpu time spent up to now is 114.0 secs total energy = -579.76803326 Ry Harris-Foulkes estimate = -580.03501818 Ry estimated scf accuracy < 1.61336749 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 4.0 total cpu time spent up to now is 157.7 secs total energy = -581.31287821 Ry Harris-Foulkes estimate = -581.44668165 Ry estimated scf accuracy < 0.32161508 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 182.2 secs total energy = -581.34104298 Ry Harris-Foulkes estimate = -581.35316207 Ry estimated scf accuracy < 0.02308332 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 4.7 total cpu time spent up to now is 232.7 secs total energy = -581.37734805 Ry Harris-Foulkes estimate = -581.39076776 Ry estimated scf accuracy < 0.07498092 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 257.1 secs total energy = -581.36538495 Ry Harris-Foulkes estimate = -581.37954127 Ry estimated scf accuracy < 0.04040830 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 3.0 total cpu time spent up to now is 293.9 secs total energy = -581.37392867 Ry Harris-Foulkes estimate = -581.37432330 Ry estimated scf accuracy < 0.00126318 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 1.5 total cpu time spent up to now is 318.5 secs total energy = -581.37385439 Ry Harris-Foulkes estimate = -581.37399236 Ry estimated scf accuracy < 0.00031982 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 3.0 total cpu time spent up to now is 356.7 secs total energy = -581.37401929 Ry Harris-Foulkes estimate = -581.37412126 Ry estimated scf accuracy < 0.00042633 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 1.0 total cpu time spent up to now is 380.2 secs total energy = -581.37396671 Ry Harris-Foulkes estimate = -581.37402968 Ry estimated scf accuracy < 0.00017710 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 419.0 secs total energy = -581.37401694 Ry Harris-Foulkes estimate = -581.37401863 Ry estimated scf accuracy < 0.00000596 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-09, avg # of iterations = 1.3 total cpu time spent up to now is 442.9 secs total energy = -581.37401587 Ry Harris-Foulkes estimate = -581.37401722 Ry estimated scf accuracy < 0.00000240 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 481.5 secs total energy = -581.37401694 Ry Harris-Foulkes estimate = -581.37401718 Ry estimated scf accuracy < 0.00000059 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-10, avg # of iterations = 1.0 total cpu time spent up to now is 506.3 secs total energy = -581.37401693 Ry Harris-Foulkes estimate = -581.37401698 Ry estimated scf accuracy < 0.00000009 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-11, avg # of iterations = 3.2 total cpu time spent up to now is 547.4 secs total energy = -581.37401702 Ry Harris-Foulkes estimate = -581.37401703 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 1.0 total cpu time spent up to now is 573.4 secs total energy = -581.37401701 Ry Harris-Foulkes estimate = -581.37401702 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 3.0 total cpu time spent up to now is 610.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34667 PWs) bands (ev): -39.0735 -39.0735 -39.0735 -39.0735 -39.0593 -39.0593 -39.0593 -39.0593 -16.5010 -16.5010 -16.3277 -16.3277 -16.1345 -16.1345 -16.0590 -16.0590 -13.8864 -13.8864 -13.8821 -13.8821 -13.7453 -13.7453 -13.7401 -13.7401 -13.4939 -13.4939 -13.3419 -13.3419 -13.2798 -13.2798 -13.1530 -13.1530 -8.0442 -8.0442 -7.5046 -7.5046 -7.1513 -7.1513 -6.9963 -6.9963 -2.4866 -2.4866 -2.2154 -2.2154 -1.9693 -1.9693 -1.7772 -1.7772 -1.6751 -1.6751 -1.5385 -1.5385 -1.4207 -1.4207 -1.2297 -1.2297 -1.1097 -1.1097 -1.0174 -1.0174 -0.8651 -0.8651 -0.7516 -0.7516 0.9157 0.9157 1.0548 1.0548 1.1832 1.1832 1.2150 1.2150 1.3976 1.3976 1.4396 1.4396 1.5041 1.5041 1.7003 1.7003 1.7539 1.7539 1.8151 1.8151 2.1648 2.1648 2.1876 2.1876 2.2624 2.2624 2.2985 2.2985 2.3057 2.3057 2.5046 2.5046 2.6724 2.6724 2.7713 2.7713 2.8222 2.8222 2.9473 2.9473 2.9549 2.9549 3.0133 3.0133 3.1042 3.1042 3.1987 3.1987 6.2355 6.2355 6.4531 6.4531 7.1969 7.1969 7.2831 7.2831 7.6504 7.6504 7.6962 7.6962 7.9867 7.9867 8.0686 8.0686 8.5504 8.5504 9.2243 9.2243 9.4179 9.4179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1876 ( 34642 PWs) bands (ev): -39.0735 -39.0735 -39.0735 -39.0735 -39.0593 -39.0593 -39.0593 -39.0593 -16.4682 -16.4658 -16.3862 -16.3828 -16.1037 -16.1011 -16.0696 -16.0681 -13.8870 -13.8861 -13.8850 -13.8839 -13.7404 -13.7389 -13.7382 -13.7364 -13.4660 -13.4644 -13.3899 -13.3870 -13.2440 -13.2421 -13.1801 -13.1792 -7.9430 -7.9360 -7.6930 -7.6831 -7.0635 -7.0598 -7.0032 -7.0020 -2.4746 -2.3712 -2.3538 -2.2222 -1.9990 -1.8918 -1.8815 -1.8451 -1.6142 -1.5836 -1.5644 -1.4609 -1.4393 -1.3726 -1.3568 -1.1904 -1.0648 -1.0492 -1.0301 -1.0269 -0.8918 -0.8838 -0.8588 -0.7973 0.9205 0.9278 1.0000 1.0058 1.1880 1.1895 1.2986 1.2993 1.3074 1.3111 1.3677 1.3722 1.6714 1.6725 1.8272 1.8446 1.8540 1.8591 1.8975 1.9001 2.1347 2.1357 2.1730 2.1796 2.2497 2.2615 2.2693 2.2728 2.4337 2.4339 2.5022 2.5092 2.5148 2.5220 2.6583 2.6619 2.7503 2.7536 2.7633 2.7799 2.9887 2.9947 3.0061 3.0191 3.1214 3.1255 3.2150 3.2202 6.2402 6.3324 6.3415 6.4586 7.2428 7.2622 7.3112 7.3761 7.5115 7.5138 7.6265 7.6461 8.1345 8.2019 8.2407 8.3421 8.4511 8.5776 8.9237 9.0401 9.3590 9.4331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1808-0.0000 ( 34676 PWs) bands (ev): -39.0735 -39.0735 -39.0735 -39.0735 -39.0593 -39.0593 -39.0593 -39.0593 -16.4676 -16.4646 -16.3009 -16.2981 -16.1706 -16.1671 -16.0822 -16.0794 -13.9243 -13.9177 -13.8673 -13.8653 -13.7888 -13.7870 -13.7606 -13.7511 -13.4422 -13.4377 -13.3296 -13.3295 -13.2838 -13.2837 -13.1726 -13.1707 -7.9529 -7.9454 -7.4444 -7.4389 -7.2267 -7.2208 -7.0284 -7.0258 -2.4924 -2.3819 -2.1527 -2.1098 -2.0386 -1.9601 -1.8015 -1.7694 -1.7388 -1.7105 -1.6046 -1.5392 -1.4318 -1.4094 -1.2680 -1.1534 -1.1163 -1.1029 -1.0041 -0.9999 -0.9630 -0.9057 -0.8477 -0.7609 0.9745 0.9805 1.0366 1.0372 1.1009 1.1093 1.4005 1.4079 1.4130 1.4141 1.4671 1.4689 1.5260 1.5333 1.5511 1.5538 1.8184 1.8282 1.9835 1.9835 2.0848 2.0908 2.1096 2.1140 2.2351 2.2381 2.2396 2.2443 2.3757 2.3835 2.4332 2.4454 2.6456 2.6521 2.7133 2.7155 2.7796 2.7880 2.8662 2.8712 3.0086 3.0093 3.0476 3.0479 3.0705 3.0788 3.1383 3.1480 6.4083 6.4220 6.5299 6.5805 7.0716 7.1095 7.1351 7.2357 7.5099 7.5323 7.6796 7.6867 7.9252 7.9360 8.2370 8.2501 8.4483 8.4706 9.3034 9.3207 9.4562 9.4824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1808 0.1876 ( 34676 PWs) bands (ev): -39.0735 -39.0735 -39.0735 -39.0735 -39.0593 -39.0593 -39.0593 -39.0593 -16.4364 -16.4327 -16.3591 -16.3549 -16.1334 -16.1294 -16.0947 -16.0914 -13.9106 -13.9043 -13.8840 -13.8798 -13.7757 -13.7711 -13.7633 -13.7549 -13.4284 -13.4258 -13.3721 -13.3698 -13.2471 -13.2449 -13.1914 -13.1900 -7.8602 -7.8510 -7.6317 -7.6213 -7.1187 -7.1129 -7.0438 -7.0402 -2.4347 -2.3335 -2.2406 -2.1400 -2.0007 -1.9392 -1.8786 -1.8500 -1.6827 -1.6223 -1.5710 -1.5265 -1.4509 -1.4000 -1.2908 -1.2328 -1.1106 -1.0904 -1.0528 -0.9846 -0.9573 -0.9105 -0.8431 -0.7815 0.9691 0.9768 1.0014 1.0090 1.1880 1.1931 1.2854 1.2995 1.4240 1.4323 1.4562 1.4671 1.6392 1.6505 1.6926 1.7023 1.8471 1.8647 1.8875 1.8980 2.0512 2.0557 2.1113 2.1128 2.1891 2.1982 2.3100 2.3241 2.4230 2.4323 2.4759 2.4769 2.4884 2.4913 2.6117 2.6164 2.7831 2.7931 2.8434 2.8572 2.9964 2.9989 3.0306 3.0359 3.1007 3.1067 3.1965 3.2046 6.3855 6.4320 6.4741 6.5504 7.1210 7.1410 7.1800 7.2463 7.4450 7.4662 7.5871 7.5984 8.1016 8.1055 8.2648 8.3269 8.5285 8.6540 9.0582 9.1659 9.4185 9.4835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3616-0.0000 ( 34680 PWs) bands (ev): -39.0735 -39.0735 -39.0735 -39.0735 -39.0593 -39.0593 -39.0593 -39.0593 -16.3766 -16.3714 -16.2628 -16.2573 -16.2295 -16.2249 -16.1453 -16.1406 -13.9264 -13.9185 -13.8707 -13.8639 -13.8529 -13.8455 -13.8123 -13.8016 -13.3409 -13.3359 -13.3036 -13.3009 -13.2948 -13.2927 -13.2303 -13.2271 -7.7142 -7.7026 -7.4350 -7.4241 -7.2924 -7.2848 -7.1313 -7.1254 -2.3553 -2.2545 -2.1788 -2.1238 -2.0180 -1.8890 -1.8302 -1.7968 -1.7450 -1.6729 -1.5854 -1.5544 -1.5109 -1.3041 -1.2721 -1.2468 -1.1558 -1.1312 -1.0847 -1.0168 -0.9759 -0.9597 -0.9464 -0.9047 1.0826 1.0914 1.0925 1.0951 1.1302 1.1374 1.3427 1.3471 1.4089 1.4093 1.4174 1.4243 1.6132 1.6153 1.7579 1.7582 1.7858 1.8009 1.8100 1.8208 1.9175 1.9259 2.0117 2.0130 2.3242 2.3244 2.3536 2.3556 2.4709 2.4749 2.4850 2.4947 2.6636 2.6696 2.6787 2.6839 2.7118 2.7171 2.7897 2.7950 2.9466 2.9466 2.9725 2.9742 3.0596 3.0715 3.0728 3.0768 6.7109 6.7210 6.7450 6.7786 6.8996 6.9056 6.9635 7.0580 7.3987 7.4266 7.5879 7.6077 7.7731 7.7811 8.0267 8.0693 8.9460 8.9668 9.4181 9.4280 9.5071 9.5613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3616 0.1876 ( 34715 PWs) bands (ev): -39.0735 -39.0735 -39.0735 -39.0735 -39.0593 -39.0593 -39.0593 -39.0593 -16.3555 -16.3509 -16.3045 -16.3018 -16.1936 -16.1909 -16.1591 -16.1548 -13.9103 -13.9025 -13.8837 -13.8790 -13.8336 -13.8295 -13.8177 -13.8083 -13.3652 -13.3622 -13.3470 -13.3450 -13.2468 -13.2442 -13.2213 -13.2195 -7.6598 -7.6500 -7.5296 -7.5246 -7.2240 -7.2207 -7.1566 -7.1507 -2.2890 -2.2158 -2.1243 -2.0947 -2.0109 -1.9601 -1.8815 -1.8647 -1.7223 -1.6551 -1.5709 -1.5311 -1.4687 -1.3940 -1.3014 -1.2586 -1.2074 -1.1688 -1.1086 -1.0844 -0.9673 -0.9079 -0.8674 -0.8611 1.0632 1.0719 1.1194 1.1319 1.2362 1.2446 1.3606 1.3622 1.3809 1.3838 1.4368 1.4448 1.6055 1.6083 1.6694 1.6786 1.7597 1.7667 1.8105 1.8230 1.9478 1.9536 1.9855 1.9900 2.2573 2.2651 2.2691 2.2728 2.3168 2.3250 2.4246 2.4296 2.5907 2.6054 2.6736 2.6810 2.8861 2.8978 2.9272 2.9375 2.9735 2.9842 3.0544 3.0608 3.0703 3.0796 3.1076 3.1213 6.6060 6.6417 6.6958 6.7256 6.8554 6.9068 6.9125 6.9800 7.4999 7.5088 7.6045 7.6245 7.8685 7.8874 8.0113 8.0419 9.0467 9.1127 9.3076 9.3882 9.4852 9.4986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 34706 PWs) bands (ev): -39.0721 -39.0721 -39.0721 -39.0721 -39.0606 -39.0606 -39.0606 -39.0606 -16.4608 -16.4608 -16.3067 -16.3067 -16.1501 -16.1501 -16.1032 -16.1032 -13.8684 -13.8684 -13.8626 -13.8626 -13.7548 -13.7548 -13.7479 -13.7479 -13.4830 -13.4830 -13.3317 -13.3317 -13.3083 -13.3083 -13.1789 -13.1789 -7.9548 -7.9548 -7.4804 -7.4804 -7.1948 -7.1948 -7.1087 -7.1087 -2.3856 -2.3856 -2.1856 -2.1856 -1.9519 -1.9519 -1.7793 -1.7793 -1.7261 -1.7261 -1.5595 -1.5595 -1.4421 -1.4421 -1.2792 -1.2792 -1.1804 -1.1804 -1.0643 -1.0643 -0.9510 -0.9510 -0.8185 -0.8185 1.0497 1.0497 1.1139 1.1139 1.2168 1.2168 1.2372 1.2372 1.3574 1.3574 1.5116 1.5116 1.6229 1.6229 1.7246 1.7246 1.7371 1.7371 1.8995 1.8995 2.1967 2.1967 2.2206 2.2206 2.3160 2.3160 2.3506 2.3506 2.4042 2.4042 2.4920 2.4920 2.6494 2.6494 2.6595 2.6595 2.8078 2.8078 2.8371 2.8371 2.9185 2.9185 3.0511 3.0511 3.0847 3.0847 3.2011 3.2011 6.3784 6.3784 6.5632 6.5632 7.1707 7.1707 7.2423 7.2423 7.6433 7.6433 7.6653 7.6653 8.0215 8.0215 8.1217 8.1217 8.3898 8.3898 8.9377 8.9377 9.4320 9.4320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1876 ( 34673 PWs) bands (ev): -39.0721 -39.0721 -39.0721 -39.0721 -39.0606 -39.0606 -39.0606 -39.0606 -16.4310 -16.4289 -16.3578 -16.3549 -16.1287 -16.1268 -16.1082 -16.1072 -13.8692 -13.8674 -13.8648 -13.8647 -13.7503 -13.7499 -13.7459 -13.7456 -13.4535 -13.4518 -13.3777 -13.3749 -13.2729 -13.2709 -13.2076 -13.2065 -7.8637 -7.8573 -7.6424 -7.6336 -7.1336 -7.1314 -7.1042 -7.1040 -2.4402 -2.2767 -2.2694 -2.1699 -2.0329 -1.9171 -1.8936 -1.8393 -1.6763 -1.6163 -1.6153 -1.4852 -1.4443 -1.3311 -1.3307 -1.2557 -1.1533 -1.1296 -1.1052 -1.0357 -0.9593 -0.9504 -0.8796 -0.8560 1.0271 1.0334 1.0746 1.0792 1.2211 1.2232 1.3048 1.3062 1.3188 1.3195 1.3799 1.3860 1.7136 1.7183 1.8103 1.8217 1.9052 1.9054 1.9672 1.9782 2.1383 2.1433 2.2006 2.2081 2.2962 2.3026 2.3170 2.3210 2.4765 2.4785 2.4922 2.4996 2.5664 2.5706 2.6075 2.6088 2.7366 2.7467 2.7808 2.7894 2.9567 2.9599 3.0031 3.0097 3.0919 3.0934 3.1719 3.1745 6.3437 6.4297 6.5100 6.6189 7.1391 7.1674 7.2645 7.3452 7.5004 7.5111 7.6725 7.6947 8.0460 8.1455 8.2470 8.3387 8.4413 8.5171 8.9914 9.0657 9.1165 9.1807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1808-0.0000 ( 34686 PWs) bands (ev): -39.0721 -39.0721 -39.0721 -39.0721 -39.0606 -39.0606 -39.0606 -39.0606 -16.4318 -16.4292 -16.2842 -16.2819 -16.1815 -16.1785 -16.1166 -16.1146 -13.9062 -13.9011 -13.8503 -13.8488 -13.7942 -13.7903 -13.7666 -13.7610 -13.4382 -13.4346 -13.3241 -13.3240 -13.3096 -13.3093 -13.1964 -13.1949 -7.8743 -7.8683 -7.4282 -7.4234 -7.2659 -7.2606 -7.1127 -7.1114 -2.4360 -2.3413 -2.1356 -2.1314 -2.0245 -1.9221 -1.8008 -1.7856 -1.7674 -1.6653 -1.6354 -1.5670 -1.4600 -1.4110 -1.3265 -1.2245 -1.2065 -1.1445 -1.0626 -1.0378 -0.9741 -0.9629 -0.8383 -0.8007 1.0581 1.0587 1.1047 1.1075 1.1782 1.1879 1.3727 1.3803 1.3873 1.3975 1.5320 1.5334 1.5553 1.5606 1.6488 1.6522 1.8854 1.8887 1.9510 1.9535 2.1084 2.1162 2.1279 2.1368 2.2604 2.2622 2.2905 2.2907 2.4299 2.4338 2.4709 2.4821 2.5817 2.5883 2.6423 2.6463 2.7422 2.7531 2.8808 2.8849 2.9118 2.9173 3.0313 3.0347 3.0569 3.0591 3.1736 3.1762 6.4884 6.5023 6.6163 6.6603 7.0734 7.1160 7.1603 7.1751 7.5138 7.5371 7.6687 7.6942 7.9276 7.9666 8.2252 8.2778 8.4361 8.4434 9.0676 9.0820 9.4683 9.4937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1808 0.1876 ( 34692 PWs) bands (ev): -39.0721 -39.0721 -39.0721 -39.0721 -39.0606 -39.0606 -39.0606 -39.0606 -16.4041 -16.4010 -16.3341 -16.3306 -16.1551 -16.1520 -16.1227 -16.1206 -13.8951 -13.8906 -13.8647 -13.8605 -13.7851 -13.7788 -13.7672 -13.7626 -13.4219 -13.4192 -13.3647 -13.3620 -13.2741 -13.2719 -13.2166 -13.2153 -7.7939 -7.7865 -7.5854 -7.5763 -7.1953 -7.1908 -7.1079 -7.1064 -2.4189 -2.3225 -2.1914 -2.1236 -2.0487 -1.9051 -1.8866 -1.8589 -1.6773 -1.6331 -1.5904 -1.5423 -1.4592 -1.3863 -1.3276 -1.2818 -1.2091 -1.1323 -1.0876 -1.0091 -0.9687 -0.9142 -0.8493 -0.8295 1.0316 1.0332 1.1055 1.1108 1.2403 1.2488 1.3223 1.3290 1.3895 1.3945 1.4492 1.4523 1.6717 1.6760 1.7394 1.7460 1.8744 1.8833 1.9673 1.9707 2.0143 2.0166 2.1380 2.1401 2.2528 2.2606 2.3296 2.3440 2.3740 2.3792 2.4625 2.4732 2.5349 2.5426 2.6361 2.6383 2.7563 2.7608 2.8147 2.8218 2.9478 2.9531 3.0441 3.0465 3.0933 3.0948 3.1731 3.1759 6.4291 6.5141 6.6034 6.6976 7.0282 7.0513 7.2010 7.2669 7.4049 7.4673 7.6505 7.7192 7.9608 8.0202 8.2701 8.3230 8.6149 8.6672 9.1184 9.1798 9.2176 9.2689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3616-0.0000 ( 34714 PWs) bands (ev): -39.0721 -39.0721 -39.0721 -39.0721 -39.0606 -39.0606 -39.0606 -39.0606 -16.3539 -16.3496 -16.2585 -16.2539 -16.2258 -16.2221 -16.1604 -16.1569 -13.9155 -13.9079 -13.8671 -13.8600 -13.8431 -13.8378 -13.8112 -13.8044 -13.3513 -13.3475 -13.3159 -13.3148 -13.3037 -13.3034 -13.2472 -13.2446 -7.6692 -7.6597 -7.4378 -7.4289 -7.3001 -7.2937 -7.1745 -7.1701 -2.4055 -2.2955 -2.1502 -2.1389 -1.9944 -1.8962 -1.8783 -1.7780 -1.7234 -1.6866 -1.6321 -1.6216 -1.4918 -1.3767 -1.3265 -1.2322 -1.1887 -1.1433 -1.0591 -1.0454 -0.9517 -0.9424 -0.8788 -0.8496 1.1036 1.1037 1.1513 1.1578 1.2178 1.2247 1.3499 1.3551 1.4035 1.4102 1.4830 1.4849 1.6137 1.6241 1.7471 1.7516 1.8364 1.8456 1.8516 1.8616 1.9663 1.9717 2.0336 2.0347 2.2875 2.2953 2.3188 2.3244 2.4420 2.4435 2.5059 2.5117 2.6078 2.6215 2.6460 2.6529 2.7372 2.7448 2.7681 2.7758 2.8973 2.9033 2.9143 2.9171 3.0583 3.0605 3.1112 3.1120 6.6538 6.6712 6.7793 6.8082 6.9750 6.9810 7.0317 7.0562 7.4058 7.4268 7.6256 7.6573 7.7834 7.8597 8.1151 8.1359 8.9554 8.9821 9.2545 9.2662 9.5375 9.5715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3616 0.1876 ( 34703 PWs) bands (ev): -39.0721 -39.0721 -39.0721 -39.0721 -39.0606 -39.0606 -39.0606 -39.0606 -16.3371 -16.3335 -16.2869 -16.2849 -16.2051 -16.2031 -16.1680 -16.1649 -13.9036 -13.8969 -13.8702 -13.8672 -13.8393 -13.8341 -13.8107 -13.8055 -13.3697 -13.3658 -13.3477 -13.3442 -13.2706 -13.2683 -13.2405 -13.2388 -7.6352 -7.6287 -7.4850 -7.4815 -7.2817 -7.2798 -7.1755 -7.1719 -2.3491 -2.2656 -2.1828 -2.1076 -1.9997 -1.9481 -1.9152 -1.8479 -1.7146 -1.6970 -1.5915 -1.5373 -1.4653 -1.4167 -1.3003 -1.2357 -1.2227 -1.1666 -1.0979 -1.0915 -0.9644 -0.9130 -0.8379 -0.7817 1.1165 1.1264 1.2288 1.2407 1.2601 1.2678 1.3457 1.3501 1.4138 1.4213 1.4836 1.4864 1.5667 1.5755 1.6791 1.6894 1.7724 1.7801 1.8353 1.8480 1.9182 1.9200 2.0610 2.0676 2.2228 2.2286 2.2830 2.2910 2.3365 2.3422 2.4355 2.4398 2.5497 2.5618 2.6480 2.6547 2.7858 2.7883 2.8494 2.8587 2.9843 2.9879 3.0738 3.0744 3.0886 3.0930 3.1370 3.1419 6.5808 6.6416 6.7114 6.8075 6.8530 6.9356 7.0442 7.0710 7.4176 7.4726 7.6470 7.6866 7.8057 7.8496 8.1611 8.1936 9.0447 9.0704 9.2985 9.3129 9.4092 9.4635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 34722 PWs) bands (ev): -39.0686 -39.0686 -39.0686 -39.0686 -39.0642 -39.0642 -39.0642 -39.0642 -16.3535 -16.3535 -16.2541 -16.2541 -16.2170 -16.2170 -16.1940 -16.1940 -13.8266 -13.8266 -13.8171 -13.8171 -13.7833 -13.7833 -13.7726 -13.7726 -13.4442 -13.4442 -13.3768 -13.3768 -13.2969 -13.2969 -13.2389 -13.2389 -7.7113 -7.7113 -7.4074 -7.4074 -7.3892 -7.3892 -7.2984 -7.2984 -2.1801 -2.1801 -2.0784 -2.0784 -1.9719 -1.9719 -1.8224 -1.8224 -1.6894 -1.6894 -1.6406 -1.6406 -1.5194 -1.5194 -1.4561 -1.4561 -1.2439 -1.2439 -1.1565 -1.1565 -1.0277 -1.0277 -0.9473 -0.9473 1.1998 1.1998 1.2297 1.2297 1.2551 1.2551 1.2623 1.2623 1.4350 1.4350 1.6790 1.6790 1.6956 1.6956 1.7303 1.7303 1.9120 1.9120 2.1111 2.1111 2.1196 2.1196 2.2553 2.2553 2.3842 2.3842 2.4201 2.4201 2.4266 2.4266 2.4650 2.4650 2.5200 2.5200 2.6253 2.6253 2.7203 2.7203 2.8274 2.8274 2.8448 2.8448 2.9711 2.9711 3.1350 3.1350 3.1845 3.1845 6.6087 6.6087 6.7287 6.7287 7.1408 7.1408 7.2572 7.2572 7.5897 7.5897 7.6574 7.6574 8.0166 8.0166 8.0537 8.0537 8.3163 8.3163 8.5545 8.5545 9.4370 9.4370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1876 ( 34709 PWs) bands (ev): -39.0686 -39.0686 -39.0686 -39.0686 -39.0642 -39.0642 -39.0642 -39.0642 -16.3326 -16.3312 -16.2844 -16.2827 -16.2088 -16.2087 -16.1961 -16.1959 -13.8259 -13.8238 -13.8194 -13.8180 -13.7808 -13.7792 -13.7740 -13.7725 -13.4114 -13.4095 -13.3423 -13.3404 -13.3373 -13.3350 -13.2727 -13.2711 -7.6466 -7.6421 -7.5007 -7.4951 -7.3575 -7.3555 -7.3063 -7.3048 -2.3413 -2.1899 -2.0666 -2.0568 -2.0352 -1.9425 -1.9329 -1.8473 -1.7455 -1.6403 -1.6087 -1.5533 -1.5190 -1.4289 -1.4030 -1.3025 -1.2550 -1.1760 -1.1278 -1.1192 -1.0983 -1.0200 -0.9917 -0.9749 1.1866 1.1921 1.1981 1.1991 1.2572 1.2663 1.2720 1.2742 1.4350 1.4473 1.5323 1.5393 1.6621 1.6647 1.7193 1.7203 2.0803 2.0900 2.1527 2.1595 2.1988 2.1993 2.2625 2.2657 2.3814 2.3815 2.4073 2.4073 2.4586 2.4591 2.4967 2.4970 2.5137 2.5138 2.6015 2.6026 2.6236 2.6275 2.6889 2.6959 2.9251 2.9351 3.0220 3.0275 3.0674 3.0691 3.1290 3.1298 6.5792 6.6516 6.7977 6.8582 7.0007 7.0636 7.2231 7.2503 7.5043 7.5342 7.7170 7.7882 7.8955 7.9116 8.1091 8.1447 8.5794 8.6020 8.7755 8.8308 9.1293 9.1357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1808-0.0000 ( 34713 PWs) bands (ev): -39.0686 -39.0686 -39.0686 -39.0686 -39.0642 -39.0642 -39.0642 -39.0642 -16.3379 -16.3367 -16.2430 -16.2419 -16.2292 -16.2280 -16.1912 -16.1910 -13.8617 -13.8612 -13.8196 -13.8155 -13.8122 -13.8100 -13.7820 -13.7814 -13.4173 -13.4157 -13.3669 -13.3665 -13.3000 -13.3000 -13.2506 -13.2500 -7.6639 -7.6615 -7.4087 -7.4059 -7.3758 -7.3728 -7.2787 -7.2773 -2.3175 -2.2702 -2.1276 -2.0707 -2.0146 -1.9203 -1.8303 -1.8235 -1.7495 -1.7308 -1.6187 -1.6162 -1.4941 -1.4472 -1.3871 -1.3215 -1.3023 -1.2649 -1.1075 -1.0350 -1.0291 -1.0161 -0.9283 -0.8481 1.1239 1.1257 1.1906 1.1937 1.2950 1.2996 1.3419 1.3463 1.4939 1.5044 1.5952 1.5998 1.6362 1.6406 1.8056 1.8146 1.9461 1.9476 2.0534 2.0536 2.1525 2.1625 2.1667 2.1693 2.2473 2.2581 2.3485 2.3536 2.4370 2.4403 2.4737 2.4763 2.4795 2.4835 2.5603 2.5640 2.7244 2.7315 2.8250 2.8322 2.8393 2.8455 2.9432 2.9479 3.1084 3.1102 3.1606 3.1620 6.6011 6.6191 6.7394 6.7818 7.1138 7.1204 7.2168 7.2522 7.4404 7.4661 7.7406 7.7923 7.8425 7.8528 8.1699 8.2111 8.5577 8.5764 8.7632 8.7668 9.4759 9.5078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1808 0.1876 ( 34697 PWs) bands (ev): -39.0686 -39.0686 -39.0686 -39.0686 -39.0642 -39.0642 -39.0642 -39.0642 -16.3203 -16.3188 -16.2700 -16.2682 -16.2218 -16.2207 -16.1911 -16.1909 -13.8553 -13.8534 -13.8234 -13.8196 -13.8124 -13.8074 -13.7847 -13.7833 -13.3934 -13.3909 -13.3384 -13.3361 -13.3308 -13.3301 -13.2762 -13.2747 -7.6155 -7.6123 -7.4555 -7.4501 -7.3859 -7.3833 -7.2715 -7.2696 -2.3596 -2.2564 -2.1872 -2.1419 -2.0203 -1.9304 -1.8614 -1.8208 -1.7476 -1.7338 -1.6251 -1.5468 -1.4853 -1.4010 -1.3313 -1.3197 -1.2053 -1.1702 -1.1128 -1.0603 -1.0358 -1.0070 -0.9365 -0.8826 1.1431 1.1469 1.2319 1.2381 1.2860 1.2916 1.3383 1.3462 1.4303 1.4424 1.5362 1.5409 1.6031 1.6102 1.7394 1.7448 2.0048 2.0133 2.0752 2.0892 2.1546 2.1665 2.2050 2.2096 2.2323 2.2397 2.3450 2.3506 2.4296 2.4360 2.4859 2.4932 2.5300 2.5343 2.5706 2.5825 2.6287 2.6329 2.6806 2.6898 2.9423 2.9478 3.0393 3.0459 3.0933 3.0969 3.1393 3.1403 6.5859 6.6702 6.7341 6.8692 7.0024 7.0531 7.1707 7.2628 7.4199 7.5048 7.6349 7.7131 7.8918 8.0067 8.1599 8.2401 8.7433 8.7784 8.9187 8.9587 9.2469 9.2719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3616-0.0000 ( 34719 PWs) bands (ev): -39.0686 -39.0686 -39.0686 -39.0686 -39.0642 -39.0642 -39.0642 -39.0642 -16.2993 -16.2974 -16.2582 -16.2564 -16.2174 -16.2160 -16.1965 -16.1955 -13.8911 -13.8880 -13.8700 -13.8654 -13.8199 -13.8184 -13.8081 -13.8070 -13.3658 -13.3642 -13.3487 -13.3484 -13.3054 -13.3050 -13.2818 -13.2809 -7.5567 -7.5530 -7.4610 -7.4574 -7.3082 -7.3049 -7.2664 -7.2657 -2.4235 -2.3709 -2.1730 -2.1468 -1.9880 -1.9534 -1.8985 -1.8682 -1.7083 -1.7071 -1.6290 -1.5761 -1.4722 -1.4084 -1.3675 -1.3293 -1.2409 -1.1913 -1.0652 -1.0651 -0.8924 -0.8451 -0.8125 -0.8049 1.1098 1.1104 1.1416 1.1457 1.3668 1.3678 1.3737 1.3773 1.4587 1.4642 1.5201 1.5211 1.7145 1.7240 1.8447 1.8502 1.9165 1.9190 1.9487 1.9567 2.0543 2.0577 2.1120 2.1132 2.1928 2.1944 2.2406 2.2528 2.4350 2.4442 2.4815 2.4852 2.5091 2.5119 2.5302 2.5322 2.7052 2.7067 2.7218 2.7252 2.8506 2.8555 2.8917 2.8921 3.0793 3.0799 3.1161 3.1166 6.5925 6.6048 6.8776 6.8893 7.0432 7.0487 7.1505 7.1836 7.3471 7.3802 7.6669 7.6818 7.8984 7.9482 8.2586 8.2844 8.9761 8.9998 9.0670 9.0691 9.5690 9.5943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3616 0.1876 ( 34702 PWs) bands (ev): -39.0686 -39.0686 -39.0686 -39.0686 -39.0642 -39.0642 -39.0642 -39.0642 -16.2918 -16.2905 -16.2515 -16.2507 -16.2318 -16.2308 -16.1960 -16.1953 -13.8832 -13.8808 -13.8619 -13.8575 -13.8327 -13.8311 -13.8106 -13.8094 -13.3634 -13.3595 -13.3386 -13.3346 -13.3160 -13.3144 -13.2872 -13.2853 -7.5519 -7.5503 -7.4353 -7.4335 -7.3543 -7.3510 -7.2510 -7.2505 -2.3772 -2.3329 -2.2383 -2.2085 -2.0139 -1.9959 -1.9050 -1.8753 -1.7301 -1.7212 -1.5709 -1.5491 -1.4696 -1.4250 -1.3084 -1.2845 -1.2043 -1.1633 -1.0779 -1.0627 -0.9222 -0.8303 -0.7995 -0.7816 1.1672 1.1763 1.2320 1.2398 1.3271 1.3383 1.3900 1.4005 1.4727 1.4793 1.5071 1.5129 1.6182 1.6248 1.7151 1.7309 1.8700 1.8742 1.9152 1.9261 1.9650 1.9763 2.0624 2.0665 2.1902 2.1956 2.3546 2.3649 2.3818 2.3939 2.4374 2.4440 2.4937 2.5013 2.5656 2.5709 2.5876 2.5907 2.6643 2.6697 3.0265 3.0317 3.0691 3.0698 3.1200 3.1228 3.1391 3.1415 6.6011 6.6497 6.7287 6.8070 7.0250 7.0511 7.1320 7.2040 7.3833 7.4437 7.5392 7.5941 8.0156 8.0703 8.2295 8.2733 9.0380 9.0642 9.1257 9.1311 9.5067 9.5307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5312 ev ! total energy = -581.37401702 Ry Harris-Foulkes estimate = -581.37401702 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -220.01226444 Ry hartree contribution = 164.54919684 Ry xc contribution = -167.25850466 Ry ewald contribution = -358.65244476 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file LiIO3.save init_run : 17.49s CPU 11.58s WALL ( 1 calls) electrons : 799.06s CPU 596.09s WALL ( 1 calls) Called by init_run: wfcinit : 15.77s CPU 10.55s WALL ( 1 calls) potinit : 0.40s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 634.16s CPU 510.71s WALL ( 18 calls) sum_band : 157.25s CPU 81.03s WALL ( 18 calls) v_of_rho : 0.78s CPU 0.40s WALL ( 19 calls) v_h : 0.10s CPU 0.05s WALL ( 19 calls) v_xc : 0.68s CPU 0.35s WALL ( 19 calls) newd : 6.42s CPU 3.69s WALL ( 19 calls) mix_rho : 0.59s CPU 0.31s WALL ( 18 calls) Called by c_bands: init_us_2 : 2.52s CPU 1.32s WALL ( 666 calls) cegterg : 610.74s CPU 498.45s WALL ( 324 calls) Called by sum_band: sum_band:bec : 7.34s CPU 3.71s WALL ( 324 calls) addusdens : 2.82s CPU 1.83s WALL ( 18 calls) Called by *egterg: h_psi : 473.50s CPU 361.08s WALL ( 1130 calls) s_psi : 16.46s CPU 16.37s WALL ( 1130 calls) g_psi : 0.44s CPU 0.46s WALL ( 788 calls) cdiaghg : 73.46s CPU 73.77s WALL ( 1112 calls) cegterg:over : 21.97s CPU 21.98s WALL ( 788 calls) cegterg:upda : 15.13s CPU 15.04s WALL ( 788 calls) cegterg:last : 5.80s CPU 5.81s WALL ( 324 calls) cdiaghg:chol : 2.76s CPU 2.77s WALL ( 1112 calls) cdiaghg:inve : 2.19s CPU 2.28s WALL ( 1112 calls) cdiaghg:para : 6.92s CPU 7.00s WALL ( 2224 calls) Called by h_psi: h_psi:vloc : 435.90s CPU 324.57s WALL ( 1130 calls) h_psi:vnl : 36.13s CPU 35.32s WALL ( 1130 calls) add_vuspsi : 16.05s CPU 15.93s WALL ( 1130 calls) General routines calbec : 39.37s CPU 29.22s WALL ( 1454 calls) fft : 1.71s CPU 0.90s WALL ( 357 calls) fftw : 545.33s CPU 377.95s WALL ( 557128 calls) Parallel routines fft_scatter : 415.90s CPU 308.08s WALL ( 557485 calls) PWSCF : 14m 0.63s CPU 10m35.87s WALL This run was terminated on: 6:16:47 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=