Program PWSCF v.5.4.0 starts on 22Mar2017 at 6: 3:10 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 41 25 7 2753 1372 201 Max 42 26 8 2767 1398 205 Sum 2953 1861 523 198857 99637 14613 bravais-lattice index = 14 lattice parameter (alat) = 9.8530 a.u. unit-cell volume = 2086.4757 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 9.853031 celldm(2)= 1.208094 celldm(3)= 1.805524 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 1.208094 0.000000 ) a(3) = ( 0.000000 0.000000 1.805524 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.827750 -0.000000 ) b(3) = ( 0.000000 0.000000 0.553856 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 F 7.00 18.99840 F( 1.00) Te 6.00 127.60000 Te( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.9027618 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6040468 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9027618 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.6040468 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' 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 [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] 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 = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1846187), wk = 0.0333333 k( 3) = ( 0.0000000 0.2069376 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2069376 0.1846187), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4138752 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4138752 0.1846187), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1846187), wk = 0.0666667 k( 9) = ( 0.2000000 0.2069376 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2069376 0.1846187), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4138752 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4138752 0.1846187), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1846187), wk = 0.0666667 k( 15) = ( 0.4000000 0.2069376 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2069376 0.1846187), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4138752 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4138752 0.1846187), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 198857 G-vectors FFT dimensions: ( 60, 72, 108) Smooth grid: 99637 G-vectors FFT dimensions: ( 45, 54, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 350, 164) NL pseudopotentials 0.96 Mb ( 175, 360) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2767) G-vector shells 0.01 Mb ( 1363) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.50 Mb ( 350, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.80 Mb ( 360, 2, 164) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.99913, renormalised to 136.00000 Starting wfc are 160 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 8.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 32.3 secs total energy = -892.36079738 Ry Harris-Foulkes estimate = -895.05502986 Ry estimated scf accuracy < 3.53246911 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 2.0 total cpu time spent up to now is 52.1 secs total energy = -893.08251772 Ry Harris-Foulkes estimate = -894.99717682 Ry estimated scf accuracy < 3.94241722 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 2.0 total cpu time spent up to now is 70.6 secs total energy = -893.92668547 Ry Harris-Foulkes estimate = -893.94086221 Ry estimated scf accuracy < 0.03473931 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 3.3 total cpu time spent up to now is 93.8 secs total energy = -893.93386506 Ry Harris-Foulkes estimate = -893.94027622 Ry estimated scf accuracy < 0.01283583 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-06, avg # of iterations = 2.2 total cpu time spent up to now is 112.2 secs total energy = -893.93707971 Ry Harris-Foulkes estimate = -893.93761783 Ry estimated scf accuracy < 0.00125732 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-07, avg # of iterations = 2.4 total cpu time spent up to now is 129.8 secs total energy = -893.93732876 Ry Harris-Foulkes estimate = -893.93733732 Ry estimated scf accuracy < 0.00002634 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 3.0 total cpu time spent up to now is 150.9 secs total energy = -893.93733454 Ry Harris-Foulkes estimate = -893.93734377 Ry estimated scf accuracy < 0.00002177 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 170.3 secs total energy = -893.93733928 Ry Harris-Foulkes estimate = -893.93733942 Ry estimated scf accuracy < 0.00000067 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 188.7 secs total energy = -893.93733941 Ry Harris-Foulkes estimate = -893.93733945 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 207.6 secs total energy = -893.93733943 Ry Harris-Foulkes estimate = -893.93733944 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 2.0 total cpu time spent up to now is 223.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12469 PWs) bands (ev): -21.8737 -21.8737 -21.7280 -21.7280 -21.5955 -21.5955 -21.5663 -21.5663 -20.6880 -20.6880 -20.5856 -20.5856 -20.5053 -20.5053 -20.4993 -20.4993 -20.4056 -20.4056 -20.2727 -20.2727 -20.2600 -20.2600 -20.2220 -20.2220 -19.9530 -19.9530 -19.9426 -19.9426 -19.8948 -19.8948 -19.8461 -19.8461 -9.0631 -9.0631 -8.7493 -8.7493 -8.4200 -8.4200 -7.7103 -7.7103 -4.8968 -4.8968 -4.5416 -4.5416 -4.4686 -4.4686 -4.2873 -4.2873 -3.7562 -3.7562 -3.5891 -3.5891 -3.4078 -3.4078 -3.3034 -3.3034 -3.2163 -3.2163 -3.0506 -3.0506 -2.9947 -2.9947 -2.5228 -2.5228 -2.2861 -2.2861 -2.1862 -2.1862 -2.1786 -2.1786 -2.0749 -2.0749 -2.0462 -2.0462 -1.9605 -1.9605 -1.7700 -1.7700 -1.7492 -1.7492 -1.7191 -1.7191 -1.6113 -1.6113 -1.5764 -1.5764 -1.5558 -1.5558 -1.3646 -1.3646 -1.3087 -1.3087 -1.0953 -1.0953 -1.0918 -1.0918 -1.0614 -1.0614 -0.9504 -0.9504 -0.8384 -0.8384 -0.7495 -0.7495 -0.6859 -0.6859 -0.6170 -0.6170 -0.5484 -0.5484 -0.5372 -0.5372 -0.4889 -0.4889 -0.4602 -0.4602 -0.4180 -0.4180 -0.3987 -0.3987 -0.3349 -0.3349 -0.2613 -0.2613 -0.2172 -0.2172 -0.1874 -0.1874 -0.0723 -0.0723 -0.0181 -0.0181 1.0643 1.0643 1.6849 1.6849 5.9844 5.9844 6.2611 6.2611 6.4954 6.4954 7.2434 7.2434 7.6031 7.6031 7.8935 7.8935 8.0254 8.0254 8.2383 8.2383 8.3824 8.3824 8.8959 8.8959 9.1196 9.1196 9.6317 9.6317 10.4208 10.4208 12.2329 12.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1846 ( 12452 PWs) bands (ev): -21.8451 -21.8448 -21.7759 -21.7753 -21.5783 -21.5771 -21.5670 -21.5662 -20.6674 -20.6664 -20.6185 -20.6172 -20.4977 -20.4969 -20.4937 -20.4915 -20.3820 -20.3816 -20.3250 -20.3243 -20.2352 -20.2322 -20.2249 -20.2229 -19.9502 -19.9492 -19.9450 -19.9441 -19.8826 -19.8824 -19.8582 -19.8580 -9.0199 -9.0194 -8.8878 -8.8872 -8.1939 -8.1933 -7.8655 -7.8646 -4.8054 -4.7882 -4.5813 -4.5430 -4.4550 -4.4411 -4.3883 -4.3594 -3.7215 -3.7166 -3.5625 -3.5271 -3.4396 -3.4031 -3.3272 -3.3252 -3.1966 -3.1873 -3.1091 -3.0899 -2.9119 -2.9034 -2.6812 -2.6728 -2.2473 -2.2467 -2.1730 -2.1641 -2.1283 -2.1256 -2.0668 -2.0650 -2.0582 -2.0472 -1.9824 -1.9742 -1.8926 -1.8653 -1.7984 -1.7887 -1.7019 -1.6932 -1.6885 -1.6639 -1.5706 -1.5647 -1.5152 -1.5139 -1.3970 -1.3954 -1.1913 -1.1855 -1.1330 -1.1288 -0.9942 -0.9844 -0.9747 -0.9734 -0.9284 -0.9256 -0.8208 -0.8148 -0.8066 -0.7980 -0.7626 -0.7607 -0.6586 -0.6578 -0.5782 -0.5690 -0.5629 -0.5613 -0.5018 -0.4997 -0.4902 -0.4867 -0.4406 -0.4348 -0.3602 -0.3585 -0.3378 -0.3248 -0.2741 -0.2615 -0.2182 -0.2092 -0.1834 -0.1692 -0.0490 -0.0485 -0.0230 -0.0207 1.2235 1.2294 1.5355 1.5372 6.0901 6.1029 6.2082 6.2959 6.6873 6.6941 7.1116 7.1482 7.2297 7.3810 7.6799 7.6888 8.0810 8.1027 8.2023 8.2929 8.6188 8.7742 8.8990 9.0050 9.0840 9.2000 9.3575 9.5077 10.7654 10.7702 11.5557 11.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2069-0.0000 ( 12415 PWs) bands (ev): -21.8359 -21.8358 -21.7048 -21.7045 -21.6358 -21.6353 -21.5949 -21.5940 -20.6845 -20.6796 -20.6142 -20.6083 -20.5042 -20.5030 -20.4998 -20.4970 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6.4180 6.6112 6.9521 7.0761 7.6878 7.7800 7.8664 7.9393 8.1322 8.1962 8.1981 8.3761 8.5820 8.5860 8.7394 8.7710 8.8684 9.0155 9.3032 9.3441 10.8373 10.8397 12.3731 12.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2069 0.1846 ( 12457 PWs) bands (ev): -21.8100 -21.8096 -21.7483 -21.7475 -21.6178 -21.6165 -21.5992 -21.5981 -20.6633 -20.6598 -20.6244 -20.6225 -20.5119 -20.5116 -20.4978 -20.4967 -20.3569 -20.3536 -20.3037 -20.3028 -20.2397 -20.2371 -20.2319 -20.2296 -19.9482 -19.9473 -19.9339 -19.9328 -19.8961 -19.8956 -19.8707 -19.8704 -8.8760 -8.8750 -8.7817 -8.7810 -8.2873 -8.2866 -8.0645 -8.0634 -4.7031 -4.6994 -4.5973 -4.5880 -4.4093 -4.3604 -4.2958 -4.2734 -3.8991 -3.8533 -3.6689 -3.6588 -3.4644 -3.4410 -3.3073 -3.2829 -3.1888 -3.1719 -3.0776 -3.0542 -2.9464 -2.9298 -2.8475 -2.8199 -2.2673 -2.2600 -2.1703 -2.1661 -2.1227 -2.1208 -2.0600 -2.0545 -2.0063 -1.9966 -1.9700 -1.9527 -1.8638 -1.8616 -1.7681 -1.7611 -1.6837 -1.6737 -1.6269 -1.6216 -1.4900 -1.4864 -1.4371 -1.4281 -1.3045 -1.2904 -1.2189 -1.2170 -1.1729 -1.1674 -1.1147 -1.1124 -1.0110 -0.9999 -0.9352 -0.9291 -0.8736 -0.8613 -0.8344 -0.8286 -0.7820 -0.7721 -0.6997 -0.6981 -0.6432 -0.6370 -0.5561 -0.5530 -0.5413 -0.5315 -0.4800 -0.4676 -0.3844 -0.3725 -0.3393 -0.3286 -0.2699 -0.2648 -0.2045 -0.2026 -0.1672 -0.1647 -0.1552 -0.1537 0.0488 0.0582 0.1791 0.1942 1.0889 1.1090 1.2466 1.2641 6.0558 6.0986 6.2032 6.2625 6.6876 6.7142 6.9813 7.1571 7.5766 7.7139 7.7745 7.8697 8.0578 8.1002 8.2070 8.3316 8.5618 8.7048 8.7951 8.8551 8.9675 9.0638 9.2106 9.2876 11.1022 11.1095 11.7755 11.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4139 0.0000 ( 12414 PWs) bands (ev): -21.7394 -21.7394 -21.7393 -21.7393 -21.6495 -21.6495 -21.6490 -21.6490 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0.5071 0.5071 0.7925 0.7925 0.7927 0.7927 6.0238 6.0238 6.1353 6.1353 6.8944 6.8944 7.1192 7.1192 7.8029 7.8029 7.8469 7.8469 8.2830 8.2830 8.3660 8.3660 8.5185 8.5185 8.5851 8.5851 8.9174 8.9174 9.0398 9.0398 11.7088 11.7088 11.7177 11.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4139 0.1846 ( 12440 PWs) bands (ev): -21.7259 -21.7259 -21.7257 -21.7257 -21.6653 -21.6653 -21.6650 -21.6650 -20.6443 -20.6443 -20.6401 -20.6401 -20.5155 -20.5155 -20.5128 -20.5128 -20.3040 -20.3040 -20.2996 -20.2996 -20.2461 -20.2461 -20.2423 -20.2423 -19.9317 -19.9317 -19.9313 -19.9313 -19.8987 -19.8987 -19.8983 -19.8983 -8.5508 -8.5508 -8.5504 -8.5504 -8.4738 -8.4738 -8.4729 -8.4729 -4.5433 -4.5433 -4.4884 -4.4884 -4.4185 -4.4185 -4.3683 -4.3683 -3.8338 -3.8338 -3.7879 -3.7879 -3.5273 -3.5273 -3.4863 -3.4863 -3.0616 -3.0616 -3.0452 -3.0452 -2.9355 -2.9355 -2.9185 -2.9185 -2.2366 -2.2366 -2.2271 -2.2271 -2.1618 -2.1618 -2.1556 -2.1556 -1.8752 -1.8752 -1.8715 -1.8715 -1.6952 -1.6952 -1.6922 -1.6922 -1.6414 -1.6414 -1.6387 -1.6387 -1.4906 -1.4906 -1.4893 -1.4893 -1.2468 -1.2468 -1.2392 -1.2392 -1.1982 -1.1982 -1.1883 -1.1883 -0.9777 -0.9777 -0.9709 -0.9709 -0.8691 -0.8691 -0.8605 -0.8605 -0.7856 -0.7856 -0.7776 -0.7776 -0.6376 -0.6376 -0.6330 -0.6330 -0.4790 -0.4790 -0.4754 -0.4754 -0.3837 -0.3837 -0.3810 -0.3810 -0.1822 -0.1822 -0.1767 -0.1767 -0.1478 -0.1478 -0.1413 -0.1413 0.5411 0.5411 0.5436 0.5436 0.7561 0.7561 0.7566 0.7566 6.1767 6.1767 6.2851 6.2851 6.6471 6.6471 6.7985 6.7985 7.9916 7.9916 8.0575 8.0575 8.2612 8.2612 8.3794 8.3794 8.5217 8.5217 8.6364 8.6364 8.8322 8.8322 8.9359 8.9359 11.8921 11.8921 11.9151 11.9151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12472 PWs) bands (ev): 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-0.3529 -0.2751 -0.2666 -0.2220 -0.2173 -0.1901 -0.1862 -0.0200 -0.0177 0.0364 0.0422 1.1398 1.1447 1.6343 1.6415 5.9283 6.0004 6.1535 6.2610 6.4516 6.5470 7.3364 7.3522 7.4415 7.5697 7.8530 7.9407 8.0398 8.1149 8.1421 8.2476 8.3673 8.4084 8.6731 8.7501 8.8460 8.8467 9.4244 9.4439 11.0379 11.0381 12.4060 12.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1846 ( 12455 PWs) bands (ev): -21.8195 -21.8191 -21.7572 -21.7566 -21.5930 -21.5923 -21.5886 -21.5882 -20.6570 -20.6545 -20.6079 -20.6076 -20.5203 -20.5160 -20.5073 -20.5025 -20.3656 -20.3627 -20.3138 -20.3125 -20.2444 -20.2428 -20.2303 -20.2284 -19.9571 -19.9561 -19.9526 -19.9518 -19.8802 -19.8801 -19.8606 -19.8604 -9.0356 -9.0353 -8.9199 -8.9191 -8.1484 -8.1478 -7.8707 -7.8700 -4.7929 -4.7363 -4.5843 -4.5495 -4.4708 -4.4376 -4.3881 -4.3429 -3.8061 -3.7936 -3.6179 -3.5788 -3.4475 -3.4122 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0.0000 0.0000 0.0000 k = 0.2000 0.2069-0.0000 ( 12451 PWs) bands (ev): -21.8131 -21.8128 -21.6964 -21.6962 -21.6414 -21.6410 -21.6066 -21.6058 -20.6717 -20.6676 -20.6039 -20.5987 -20.5227 -20.5212 -20.5079 -20.5033 -20.3706 -20.3649 -20.2842 -20.2811 -20.2498 -20.2476 -20.2430 -20.2395 -19.9579 -19.9575 -19.9322 -19.9316 -19.9023 -19.9022 -19.8604 -19.8604 -8.9196 -8.9185 -8.7325 -8.7315 -8.3749 -8.3746 -7.9872 -7.9863 -4.7178 -4.6743 -4.5275 -4.5149 -4.4887 -4.4236 -4.3346 -4.2973 -3.8868 -3.8556 -3.8141 -3.7816 -3.4502 -3.4220 -3.3356 -3.2973 -3.2122 -3.1591 -3.1502 -3.1197 -2.9475 -2.9257 -2.7517 -2.7472 -2.2897 -2.2860 -2.1992 -2.1902 -2.0792 -2.0684 -2.0373 -2.0256 -1.9903 -1.9886 -1.9154 -1.8996 -1.8362 -1.8279 -1.7834 -1.7765 -1.7102 -1.7090 -1.5894 -1.5858 -1.4497 -1.4464 -1.3890 -1.3854 -1.3119 -1.3047 -1.2401 -1.2340 -1.1600 -1.1542 -1.1024 -1.0960 -1.0034 -0.9970 -0.9421 -0.9292 -0.8778 -0.8724 -0.8027 -0.7931 -0.7503 -0.7467 -0.7316 -0.7211 -0.5746 -0.5644 -0.5342 -0.5238 -0.4957 -0.4908 -0.4326 -0.4212 -0.4181 -0.4094 -0.3588 -0.3480 -0.3449 -0.3343 -0.2196 -0.2154 -0.2016 -0.1938 -0.1618 -0.1561 0.0410 0.0442 0.2840 0.2962 1.0421 1.0521 1.2979 1.3130 6.0744 6.1005 6.2174 6.3421 6.5211 6.7091 6.8844 7.0295 7.6587 7.6809 7.8627 7.9026 7.9944 8.1003 8.2275 8.2523 8.3655 8.5969 8.6414 8.6637 8.8135 8.8946 9.2972 9.3452 11.2960 11.3044 12.5715 12.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2069 0.1846 ( 12471 PWs) bands (ev): -21.7891 -21.7887 -21.7335 -21.7328 -21.6278 -21.6270 -21.6106 -21.6100 -20.6511 -20.6479 -20.6133 -20.6117 -20.5258 -20.5235 -20.5114 -20.5082 -20.3496 -20.3455 -20.3046 -20.3037 -20.2521 -20.2502 -20.2399 -20.2381 -19.9504 -19.9496 -19.9370 -19.9361 -19.8924 -19.8920 -19.8710 -19.8707 -8.8898 -8.8888 -8.8047 -8.8038 -8.2560 -8.2554 -8.0707 -8.0699 -4.6866 -4.6534 -4.6011 -4.5755 -4.4226 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4139 0.0000 ( 12442 PWs) bands (ev): -21.7310 -21.7310 -21.7309 -21.7309 -21.6483 -21.6483 -21.6479 -21.6479 -20.6466 -20.6466 -20.6404 -20.6404 -20.5113 -20.5113 -20.5077 -20.5077 -20.3268 -20.3268 -20.3214 -20.3214 -20.2448 -20.2448 -20.2408 -20.2408 -19.9393 -19.9393 -19.9391 -19.9391 -19.8879 -19.8879 -19.8877 -19.8877 -8.5682 -8.5682 -8.5680 -8.5680 -8.4621 -8.4621 -8.4610 -8.4610 -4.6174 -4.6174 -4.5449 -4.5449 -4.3067 -4.3067 -4.2671 -4.2671 -3.9822 -3.9822 -3.8892 -3.8892 -3.4562 -3.4562 -3.4097 -3.4097 -3.2264 -3.2264 -3.1899 -3.1899 -2.8362 -2.8362 -2.8229 -2.8229 -2.2164 -2.2164 -2.2124 -2.2124 -2.0718 -2.0718 -2.0605 -2.0605 -1.9079 -1.9079 -1.8934 -1.8934 -1.8176 -1.8176 -1.8117 -1.8117 -1.5608 -1.5608 -1.5486 -1.5486 -1.5136 -1.5136 -1.5104 -1.5104 -1.2575 -1.2575 -1.2547 -1.2547 -1.1012 -1.1012 -1.0953 -1.0953 -1.0318 -1.0318 -1.0198 -1.0198 -0.8689 -0.8689 -0.8560 -0.8560 -0.7238 -0.7238 -0.7203 -0.7203 -0.5759 -0.5759 -0.5705 -0.5705 -0.4336 -0.4336 -0.4301 -0.4301 -0.3962 -0.3962 -0.3865 -0.3865 -0.2611 -0.2611 -0.2563 -0.2563 -0.1691 -0.1691 -0.1596 -0.1596 0.5401 0.5401 0.5434 0.5434 0.7980 0.7980 0.8001 0.8001 6.1165 6.1165 6.2382 6.2382 6.8230 6.8230 7.0578 7.0578 7.5991 7.5991 7.7451 7.7451 7.9395 7.9395 8.1061 8.1061 8.6796 8.6796 8.7908 8.7908 8.9502 8.9502 9.0345 9.0345 12.0178 12.0178 12.0400 12.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4139 0.1846 ( 12442 PWs) bands (ev): -21.7171 -21.7171 -21.7170 -21.7170 -21.6643 -21.6643 -21.6640 -21.6640 -20.6321 -20.6321 -20.6283 -20.6283 -20.5249 -20.5249 -20.5218 -20.5218 -20.3116 -20.3116 -20.3072 -20.3072 -20.2589 -20.2589 -20.2554 -20.2554 -19.9276 -19.9276 -19.9272 -19.9272 -19.8974 -19.8974 -19.8971 -19.8971 -8.5522 -8.5522 -8.5516 -8.5516 -8.4805 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numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12450 PWs) bands (ev): -21.7744 -21.7738 -21.7060 -21.7057 -21.6384 -21.6379 -21.6241 -21.6232 -20.6437 -20.6394 -20.5880 -20.5848 -20.5545 -20.5499 -20.5251 -20.5228 -20.3476 -20.3434 -20.3021 -20.2995 -20.2511 -20.2468 -20.2365 -20.2312 -19.9696 -19.9695 -19.9662 -19.9657 -19.8779 -19.8778 -19.8631 -19.8630 -9.0580 -9.0573 -8.9605 -8.9593 -8.0983 -8.0980 -7.8723 -7.8722 -4.7475 -4.6775 -4.5649 -4.5205 -4.4384 -4.4299 -4.3171 -4.3070 -4.0056 -3.9962 -3.8095 -3.7770 -3.5562 -3.5399 -3.3658 -3.3509 -3.1731 -3.1523 -3.1339 -3.0939 -2.8318 -2.8189 -2.7038 -2.6991 -2.3925 -2.3921 -2.2513 -2.2510 -2.1887 -2.1851 -2.1018 -2.0945 -1.9460 -1.9333 -1.8269 -1.8225 -1.7634 -1.7607 -1.6966 -1.6861 -1.6544 -1.6455 -1.5567 -1.5525 -1.3768 -1.3721 -1.3669 -1.3580 -1.2417 -1.2296 -1.2205 -1.2185 -1.0578 -1.0556 -0.9712 -0.9660 -0.9238 -0.9181 -0.9165 -0.9058 -0.8777 -0.8729 -0.8625 -0.8590 -0.8084 -0.7995 -0.7408 -0.7355 -0.5924 -0.5795 -0.5774 -0.5738 -0.5326 -0.5221 -0.5130 -0.5056 -0.4568 -0.4526 -0.4474 -0.4431 -0.2940 -0.2888 -0.2841 -0.2789 -0.2172 -0.2142 -0.1825 -0.1808 0.0773 0.0813 0.1114 0.1191 1.3198 1.3292 1.5031 1.5136 5.9002 5.9938 5.9994 6.1235 6.6232 6.7408 6.9914 7.0883 7.6268 7.7124 7.8401 7.8458 8.0535 8.1071 8.1733 8.2880 8.3285 8.3860 8.4402 8.5343 8.7219 8.7563 9.0565 9.0990 12.1058 12.1074 12.6666 12.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1846 ( 12476 PWs) bands (ev): -21.7558 -21.7553 -21.7192 -21.7190 -21.6415 -21.6412 -21.6295 -21.6287 -20.6252 -20.6216 -20.5918 -20.5902 -20.5564 -20.5512 -20.5360 -20.5334 -20.3279 -20.3252 -20.2996 -20.2990 -20.2594 -20.2575 -20.2457 -20.2436 -19.9679 -19.9674 -19.9660 -19.9656 -19.8743 -19.8742 -19.8669 -19.8667 -9.0391 -9.0388 -8.9914 -8.9907 -8.0354 -8.0350 -7.9231 -7.9229 -4.7069 -4.6542 -4.6042 -4.5892 -4.4506 -4.4203 -4.3730 -4.3551 -3.8793 -3.8677 -3.7690 -3.7471 -3.4833 -3.4793 -3.3963 -3.3740 -3.2344 -3.2264 -3.2006 -3.1943 -2.7783 -2.7763 -2.7209 -2.7160 -2.3765 -2.3747 -2.3066 -2.3046 -2.2433 -2.2382 -2.2008 -2.1997 -1.9086 -1.9040 -1.8418 -1.8392 -1.7192 -1.7162 -1.6287 -1.6242 -1.5669 -1.5633 -1.5088 -1.5064 -1.4364 -1.4313 -1.3037 -1.2987 -1.2889 -1.2812 -1.2228 -1.2196 -0.9959 -0.9897 -0.9641 -0.9592 -0.9235 -0.9193 -0.8910 -0.8883 -0.8552 -0.8488 -0.8306 -0.8230 -0.8055 -0.8008 -0.7903 -0.7816 -0.6663 -0.6593 -0.6407 -0.6387 -0.5584 -0.5492 -0.5263 -0.5193 -0.4823 -0.4802 -0.4728 -0.4690 -0.2698 -0.2620 -0.2493 -0.2480 -0.1780 -0.1724 -0.1583 -0.1576 0.0964 0.0982 0.1142 0.1199 1.3321 1.3366 1.4259 1.4322 6.0528 6.1191 6.1369 6.1921 6.7346 6.8057 6.9135 6.9894 7.3901 7.4829 7.5564 7.6172 8.0809 8.1179 8.1520 8.2100 8.4342 8.5189 8.5614 8.6240 8.8790 8.8924 9.0430 9.0562 12.1636 12.1739 12.4393 12.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2069-0.0000 ( 12456 PWs) bands (ev): -21.7562 -21.7557 -21.6998 -21.6993 -21.6495 -21.6490 -21.6298 -21.6292 -20.6359 -20.6323 -20.5957 -20.5919 -20.5497 -20.5463 -20.5293 -20.5268 -20.3452 -20.3411 -20.3130 -20.3112 -20.2585 -20.2563 -20.2497 -20.2474 -19.9574 -19.9572 -19.9465 -19.9463 -19.8845 -19.8844 -19.8686 -19.8685 -8.9096 -8.9085 -8.8364 -8.8352 -8.2193 -8.2188 -8.0721 -8.0715 -4.6987 -4.6415 -4.6270 -4.5823 -4.3809 -4.3475 -4.3049 -4.2539 -3.9668 -3.9312 -3.8155 -3.7766 -3.5548 -3.4876 -3.4217 -3.4024 -3.2666 -3.2285 -3.1888 -3.1707 -2.8461 -2.8315 -2.7818 -2.7707 -2.3065 -2.3040 -2.2005 -2.1982 -2.1567 -2.1535 -2.1168 -2.1113 -1.9075 -1.8977 -1.8696 -1.8622 -1.7766 -1.7749 -1.7596 -1.7543 -1.6673 -1.6619 -1.5460 -1.5403 -1.4816 -1.4739 -1.3981 -1.3921 -1.2073 -1.2031 -1.1494 -1.1439 -0.9982 -0.9964 -0.9933 -0.9872 -0.9783 -0.9743 -0.9194 -0.9132 -0.8863 -0.8793 -0.8081 -0.8042 -0.7790 -0.7745 -0.7624 -0.7540 -0.5799 -0.5700 -0.5642 -0.5534 -0.5144 -0.5067 -0.4586 -0.4490 -0.4352 -0.4287 -0.4027 -0.3931 -0.3219 -0.3189 -0.2769 -0.2734 -0.1977 -0.1921 -0.1718 -0.1697 0.1765 0.1866 0.2857 0.2995 1.1587 1.1661 1.2562 1.2680 6.1069 6.1344 6.1900 6.2713 6.6147 6.7287 6.8286 6.9240 7.5001 7.6402 7.7244 7.8004 7.8896 7.9256 8.0471 8.1473 8.3066 8.4354 8.5232 8.6310 8.9057 8.9552 9.1680 9.2109 12.2796 12.2804 12.8785 12.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2069 0.1846 ( 12469 PWs) bands (ev): -21.7384 -21.7380 -21.7058 -21.7056 -21.6548 -21.6546 -21.6393 -21.6388 -20.6181 -20.6150 -20.5916 -20.5891 -20.5576 -20.5537 -20.5404 -20.5379 -20.3280 -20.3248 -20.3051 -20.3045 -20.2728 -20.2716 -20.2607 -20.2594 -19.9508 -19.9504 -19.9446 -19.9444 -19.8834 -19.8833 -19.8749 -19.8747 -8.8945 -8.8935 -8.8584 -8.8573 -8.1806 -8.1802 -8.1074 -8.1071 -4.6497 -4.6181 -4.5983 -4.5732 -4.4064 -4.3906 -4.3408 -4.3170 -3.8652 -3.8385 -3.7471 -3.7174 -3.6035 -3.5870 -3.4697 -3.4531 -3.1946 -3.1828 -3.1300 -3.1153 -2.9310 -2.9187 -2.9081 -2.8961 -2.2545 -2.2501 -2.2163 -2.2102 -2.1727 -2.1687 -2.1305 -2.1275 -1.9059 -1.9010 -1.8689 -1.8654 -1.7411 -1.7360 -1.7097 -1.7047 -1.6299 -1.6255 -1.5938 -1.5842 -1.4872 -1.4827 -1.4375 -1.4319 -1.1540 -1.1484 -1.1088 -1.1020 -1.0038 -0.9984 -0.9707 -0.9654 -0.9529 -0.9482 -0.9457 -0.9432 -0.8601 -0.8543 -0.8235 -0.8177 -0.7913 -0.7850 -0.7271 -0.7206 -0.6398 -0.6358 -0.5771 -0.5738 -0.5365 -0.5299 -0.5083 -0.5042 -0.4489 -0.4426 -0.4226 -0.4180 -0.2751 -0.2709 -0.2548 -0.2520 -0.1799 -0.1755 -0.1694 -0.1667 0.2194 0.2290 0.2753 0.2874 1.1663 1.1743 1.2182 1.2283 6.1491 6.1984 6.2459 6.3058 6.5831 6.6732 6.7438 6.8437 7.5355 7.6117 7.7378 7.7801 7.9749 8.0418 8.0907 8.1438 8.3724 8.4128 8.4912 8.5420 8.9510 8.9788 9.0881 9.1107 12.3725 12.3793 12.6691 12.6707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4139 0.0000 ( 12480 PWs) bands (ev): -21.7163 -21.7163 -21.7163 -21.7163 -21.6472 -21.6472 -21.6470 -21.6470 -20.6164 -20.6164 -20.6130 -20.6130 -20.5381 -20.5381 -20.5355 -20.5355 -20.3336 -20.3336 -20.3309 -20.3309 -20.2648 -20.2648 -20.2631 -20.2631 -19.9350 -19.9350 -19.9348 -19.9348 -19.8845 -19.8845 -19.8844 -19.8844 -8.5826 -8.5826 -8.5824 -8.5824 -8.4590 -8.4590 -8.4586 -8.4586 -4.6200 -4.6200 -4.5776 -4.5776 -4.3605 -4.3605 -4.3269 -4.3269 -3.8356 -3.8356 -3.7477 -3.7477 -3.5388 -3.5388 -3.4421 -3.4421 -3.3586 -3.3586 -3.3165 -3.3165 -2.8105 -2.8105 -2.8031 -2.8031 -2.1671 -2.1671 -2.1605 -2.1605 -2.0806 -2.0806 -2.0746 -2.0746 -2.0162 -2.0162 -2.0132 -2.0132 -1.7756 -1.7756 -1.7699 -1.7699 -1.5575 -1.5575 -1.5490 -1.5490 -1.5416 -1.5416 -1.5307 -1.5307 -1.1255 -1.1255 -1.1227 -1.1227 -1.0234 -1.0234 -1.0202 -1.0202 -0.9510 -0.9510 -0.9417 -0.9417 -0.8252 -0.8252 -0.8173 -0.8173 -0.7613 -0.7613 -0.7588 -0.7588 -0.5409 -0.5409 -0.5368 -0.5368 -0.4437 -0.4437 -0.4407 -0.4407 -0.4139 -0.4139 -0.4108 -0.4108 -0.3106 -0.3106 -0.3065 -0.3065 -0.1928 -0.1928 -0.1871 -0.1871 0.6490 0.6490 0.6525 0.6525 0.7700 0.7700 0.7736 0.7736 6.3313 6.3313 6.4410 6.4410 6.6866 6.6866 6.8647 6.8647 7.3747 7.3747 7.5201 7.5201 7.6722 7.6722 7.8001 7.8001 8.7434 8.7434 8.8268 8.8268 9.0321 9.0321 9.1036 9.1036 12.7329 12.7329 12.7738 12.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4139 0.1846 ( 12464 PWs) bands (ev): -21.7010 -21.7010 -21.7009 -21.7009 -21.6642 -21.6642 -21.6641 -21.6641 -20.6020 -20.6020 -20.5993 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0.7658 0.7658 6.3138 6.3138 6.4240 6.4240 6.5412 6.5412 6.6923 6.6923 7.5779 7.5779 7.7248 7.7248 7.8320 7.8320 7.9240 7.9240 8.6971 8.6971 8.7829 8.7829 8.8697 8.8697 8.9510 8.9510 12.8687 12.8687 12.9005 12.9005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.2206 ev ! total energy = -893.93733944 Ry Harris-Foulkes estimate = -893.93733944 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -468.48640351 Ry hartree contribution = 310.82674523 Ry xc contribution = -220.18568008 Ry ewald contribution = -516.09200108 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TeF4.save init_run : 11.76s CPU 6.51s WALL ( 1 calls) electrons : 310.78s CPU 215.73s WALL ( 1 calls) Called by init_run: wfcinit : 10.68s CPU 5.87s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 250.52s CPU 184.18s WALL ( 11 calls) sum_band : 56.23s CPU 29.30s WALL ( 11 calls) v_of_rho : 0.28s CPU 0.15s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.26s CPU 0.14s WALL ( 12 calls) newd : 3.56s CPU 2.00s WALL ( 12 calls) mix_rho : 0.18s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.24s WALL ( 414 calls) cegterg : 245.19s CPU 181.40s WALL ( 198 calls) Called by sum_band: sum_band:bec : 4.75s CPU 2.41s WALL ( 198 calls) addusdens : 1.20s CPU 0.77s WALL ( 11 calls) Called by *egterg: h_psi : 180.51s CPU 119.86s WALL ( 723 calls) s_psi : 10.90s CPU 8.54s WALL ( 723 calls) g_psi : 0.09s CPU 0.12s WALL ( 507 calls) cdiaghg : 40.61s CPU 38.66s WALL ( 705 calls) cegterg:over : 7.56s CPU 7.54s WALL ( 507 calls) cegterg:upda : 5.51s CPU 4.79s WALL ( 507 calls) cegterg:last : 1.99s CPU 1.97s WALL ( 198 calls) cdiaghg:chol : 1.60s CPU 1.55s WALL ( 705 calls) cdiaghg:inve : 1.25s CPU 1.23s WALL ( 705 calls) cdiaghg:para : 2.93s CPU 2.83s WALL ( 1410 calls) Called by h_psi: h_psi:vloc : 157.35s CPU 102.85s WALL ( 723 calls) h_psi:vnl : 22.82s CPU 16.80s WALL ( 723 calls) add_vuspsi : 11.09s CPU 8.16s WALL ( 723 calls) General routines calbec : 18.95s CPU 12.32s WALL ( 921 calls) fft : 1.05s CPU 0.56s WALL ( 356 calls) ffts : 0.13s CPU 0.06s WALL ( 92 calls) fftw : 192.17s CPU 120.03s WALL ( 418088 calls) interpolate : 0.34s CPU 0.17s WALL ( 92 calls) Parallel routines fft_scatter : 127.65s CPU 84.98s WALL ( 418536 calls) PWSCF : 5m34.90s CPU 3m58.32s WALL This run was terminated on: 6: 7: 9 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=