Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:16:21 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 101 101 28 4019 4019 585 Max 102 102 29 4023 4023 587 Sum 3653 3653 1015 144727 144727 21093 bravais-lattice index = 14 lattice parameter (alat) = 11.4884 a.u. unit-cell volume = 1024.6393 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 11.488400 celldm(2)= 0.843685 celldm(3)= 0.846399 celldm(4)= 0.323240 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 0.843685 0.000000 ) a(3) = ( 0.000000 0.273590 0.800962 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.185276 -0.404863 ) b(3) = ( 0.000000 0.000000 1.248499 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4218426 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4218426 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2496997), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4993995), wk = 0.0200000 k( 4) = ( 0.0000000 0.2370552 -0.0809727), wk = 0.0200000 k( 5) = ( 0.0000000 0.2370552 0.1687271), wk = 0.0200000 k( 6) = ( 0.0000000 0.2370552 0.4184268), wk = 0.0200000 k( 7) = ( 0.0000000 0.2370552 -0.5803722), wk = 0.0200000 k( 8) = ( 0.0000000 0.2370552 -0.3306724), wk = 0.0200000 k( 9) = ( 0.0000000 0.4741105 -0.1619454), wk = 0.0200000 k( 10) = ( 0.0000000 0.4741105 0.0877544), wk = 0.0200000 k( 11) = ( 0.0000000 0.4741105 0.3374541), wk = 0.0200000 k( 12) = ( 0.0000000 0.4741105 -0.6613448), wk = 0.0200000 k( 13) = ( 0.0000000 0.4741105 -0.4116451), wk = 0.0200000 k( 14) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 -0.0000000 0.2496997), wk = 0.0400000 k( 16) = ( 0.2500000 -0.0000000 0.4993995), wk = 0.0400000 k( 17) = ( 0.2500000 0.2370552 -0.0809727), wk = 0.0400000 k( 18) = ( 0.2500000 0.2370552 0.1687271), wk = 0.0400000 k( 19) = ( 0.2500000 0.2370552 0.4184268), wk = 0.0400000 k( 20) = ( 0.2500000 0.2370552 -0.5803722), wk = 0.0400000 k( 21) = ( 0.2500000 0.2370552 -0.3306724), wk = 0.0400000 k( 22) = ( 0.2500000 0.4741105 -0.1619454), wk = 0.0400000 k( 23) = ( 0.2500000 0.4741105 0.0877544), wk = 0.0400000 k( 24) = ( 0.2500000 0.4741105 0.3374541), wk = 0.0400000 k( 25) = ( 0.2500000 0.4741105 -0.6613448), wk = 0.0400000 k( 26) = ( 0.2500000 0.4741105 -0.4116451), wk = 0.0400000 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0100000 k( 28) = ( -0.5000000 0.0000000 0.2496997), wk = 0.0200000 k( 29) = ( -0.5000000 0.0000000 0.4993995), wk = 0.0200000 k( 30) = ( -0.5000000 0.2370552 -0.0809727), wk = 0.0200000 k( 31) = ( -0.5000000 0.2370552 0.1687271), wk = 0.0200000 k( 32) = ( -0.5000000 0.2370552 0.4184268), wk = 0.0200000 k( 33) = ( -0.5000000 0.2370552 -0.5803722), wk = 0.0200000 k( 34) = ( -0.5000000 0.2370552 -0.3306724), wk = 0.0200000 k( 35) = ( -0.5000000 0.4741105 -0.1619454), wk = 0.0200000 k( 36) = ( -0.5000000 0.4741105 0.0877544), wk = 0.0200000 k( 37) = ( -0.5000000 0.4741105 0.3374541), wk = 0.0200000 k( 38) = ( -0.5000000 0.4741105 -0.6613448), wk = 0.0200000 k( 39) = ( -0.5000000 0.4741105 -0.4116451), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0200000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0200000 k( 14) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0400000 k( 16) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0400000 k( 17) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0400000 k( 19) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0400000 k( 20) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0400000 k( 21) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0400000 k( 22) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0400000 k( 23) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0400000 k( 24) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0400000 k( 25) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0400000 k( 26) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0400000 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0100000 k( 28) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0200000 k( 29) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0200000 k( 30) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0200000 k( 31) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 32) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 33) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0200000 k( 34) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0200000 k( 35) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0200000 k( 36) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 37) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 k( 38) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0200000 k( 39) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0200000 Dense grid: 144727 G-vectors FFT dimensions: ( 75, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 1002, 92) NL pseudopotentials 2.02 Mb ( 501, 264) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 4021) G-vector shells 0.03 Mb ( 3820) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.63 Mb ( 1002, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.74 Mb ( 264, 2, 92) Arrays for rho mixing 1.17 Mb ( 9600, 8) Initial potential from superposition of free atoms starting charge 75.97117, renormalised to 76.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 104.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 31.5 secs total energy = -387.27266762 Ry Harris-Foulkes estimate = -390.13426613 Ry estimated scf accuracy < 3.77715588 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 3.7 total cpu time spent up to now is 60.2 secs total energy = -388.11423462 Ry Harris-Foulkes estimate = -390.62527042 Ry estimated scf accuracy < 5.44107971 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 3.3 total cpu time spent up to now is 78.9 secs total energy = -388.71241690 Ry Harris-Foulkes estimate = -388.83825601 Ry estimated scf accuracy < 0.44669847 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 4.2 total cpu time spent up to now is 107.2 secs total energy = -389.21864920 Ry Harris-Foulkes estimate = -389.28027475 Ry estimated scf accuracy < 0.14902484 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.1 negative rho (up, down): 6.502E-04 0.000E+00 total cpu time spent up to now is 123.8 secs total energy = -389.22205582 Ry Harris-Foulkes estimate = -389.23129196 Ry estimated scf accuracy < 0.02225205 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 4.6 negative rho (up, down): 2.965E-03 0.000E+00 total cpu time spent up to now is 154.7 secs total energy = -389.24868696 Ry Harris-Foulkes estimate = -389.25153379 Ry estimated scf accuracy < 0.02378223 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 1.5 negative rho (up, down): 2.412E-05 0.000E+00 total cpu time spent up to now is 171.6 secs total energy = -389.24156170 Ry Harris-Foulkes estimate = -389.24943742 Ry estimated scf accuracy < 0.01458727 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 2.0 negative rho (up, down): 1.925E-06 0.000E+00 total cpu time spent up to now is 192.3 secs total energy = -389.24214863 Ry Harris-Foulkes estimate = -389.24496911 Ry estimated scf accuracy < 0.00407480 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 2.4 total cpu time spent up to now is 214.7 secs total energy = -389.24367493 Ry Harris-Foulkes estimate = -389.24398944 Ry estimated scf accuracy < 0.00112491 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 2.0 total cpu time spent up to now is 234.4 secs total energy = -389.24285968 Ry Harris-Foulkes estimate = -389.24384892 Ry estimated scf accuracy < 0.00160689 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 3.2 total cpu time spent up to now is 258.3 secs total energy = -389.24322968 Ry Harris-Foulkes estimate = -389.24327966 Ry estimated scf accuracy < 0.00014104 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 3.1 total cpu time spent up to now is 278.3 secs total energy = -389.24324459 Ry Harris-Foulkes estimate = -389.24324890 Ry estimated scf accuracy < 0.00002007 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 4.0 total cpu time spent up to now is 301.8 secs total energy = -389.24325521 Ry Harris-Foulkes estimate = -389.24325307 Ry estimated scf accuracy < 0.00000584 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-09, avg # of iterations = 2.6 total cpu time spent up to now is 320.7 secs total energy = -389.24323667 Ry Harris-Foulkes estimate = -389.24325580 Ry estimated scf accuracy < 0.00000878 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-09, avg # of iterations = 4.0 total cpu time spent up to now is 350.6 secs total energy = -389.24324340 Ry Harris-Foulkes estimate = -389.24326560 Ry estimated scf accuracy < 0.00008966 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-09, avg # of iterations = 3.0 total cpu time spent up to now is 376.4 secs total energy = -389.24324255 Ry Harris-Foulkes estimate = -389.24324836 Ry estimated scf accuracy < 0.00002226 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-09, avg # of iterations = 3.4 total cpu time spent up to now is 398.0 secs total energy = -389.24323963 Ry Harris-Foulkes estimate = -389.24324363 Ry estimated scf accuracy < 0.00000772 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-09, avg # of iterations = 3.0 total cpu time spent up to now is 422.9 secs total energy = -389.24324311 Ry Harris-Foulkes estimate = -389.24324271 Ry estimated scf accuracy < 0.00000111 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 448.2 secs total energy = -389.24323766 Ry Harris-Foulkes estimate = -389.24324381 Ry estimated scf accuracy < 0.00000167 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 474.2 secs total energy = -389.24324163 Ry Harris-Foulkes estimate = -389.24324171 Ry estimated scf accuracy < 0.00000079 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.1 total cpu time spent up to now is 495.2 secs total energy = -389.24324032 Ry Harris-Foulkes estimate = -389.24324177 Ry estimated scf accuracy < 0.00000026 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 3.0 total cpu time spent up to now is 519.2 secs total energy = -389.24324118 Ry Harris-Foulkes estimate = -389.24324121 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-11, avg # of iterations = 3.1 total cpu time spent up to now is 541.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18099 PWs) bands (ev): -37.7243 -37.7243 -37.6948 -37.6948 -37.6833 -37.6833 -37.6806 -37.6806 -37.6580 -37.6580 -37.6481 -37.6481 -14.1480 -14.1480 -12.3074 -12.3074 -12.0443 -12.0443 -11.9235 -11.9235 -11.4064 -11.4064 -11.1388 -11.1388 -10.7386 -10.7386 -10.7199 -10.7199 -3.4747 -3.4747 -1.6745 -1.6745 -0.6543 -0.6543 0.6052 0.6052 0.6113 0.6113 0.7477 0.7477 0.9143 0.9143 2.0791 2.0791 2.1321 2.1321 2.4050 2.4050 3.0403 3.0403 3.3204 3.3204 3.4104 3.4104 3.4905 3.4905 3.5533 3.5533 3.9898 3.9898 4.0942 4.0942 4.3473 4.3473 4.4640 4.4640 4.5604 4.5604 4.6302 4.6302 4.7020 4.7020 4.8337 4.8337 4.8856 4.8856 8.3593 8.3593 10.5388 10.5388 11.4595 11.4595 11.8068 11.8068 12.9808 12.9808 13.6817 13.6817 14.9102 14.9102 15.1212 15.1212 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 0.0000 0.0000 0.0000 0.0000 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 0.2497 ( 18123 PWs) bands (ev): -37.7231 -37.7231 -37.6945 -37.6945 -37.6833 -37.6833 -37.6805 -37.6805 -37.6592 -37.6592 -37.6485 -37.6485 -14.1132 -14.1132 -12.2935 -12.2935 -12.1061 -12.1061 -11.8969 -11.8969 -11.3860 -11.3860 -11.1900 -11.1900 -10.7471 -10.7471 -10.7422 -10.7422 -3.4851 -3.4851 -1.5344 -1.5344 -0.5207 -0.5207 0.4452 0.4452 0.5301 0.5301 0.8379 0.8379 1.0565 1.0565 2.1095 2.1095 2.2042 2.2042 2.4739 2.4739 3.0832 3.0832 3.3926 3.3926 3.4182 3.4182 3.5649 3.5649 3.6024 3.6024 3.9127 3.9127 3.9746 3.9746 4.0890 4.0890 4.2491 4.2491 4.5049 4.5049 4.5975 4.5975 4.6113 4.6113 4.7640 4.7640 4.7667 4.7667 8.6946 8.6946 10.4602 10.4602 11.5514 11.5514 12.2635 12.2635 13.2866 13.2866 13.7620 13.7620 14.7799 14.7799 15.0765 15.0765 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 0.0000 0.0000 0.0000 0.0000 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 0.4994 ( 18106 PWs) bands (ev): -37.7212 -37.7212 -37.6941 -37.6941 -37.6833 -37.6833 -37.6803 -37.6803 -37.6611 -37.6611 -37.6490 -37.6490 -14.0525 -14.0525 -12.2665 -12.2665 -12.2109 -12.2109 -11.8551 -11.8551 -11.3495 -11.3495 -11.2673 -11.2673 -10.7940 -10.7940 -10.7563 -10.7563 -3.5024 -3.5024 -1.3008 -1.3008 -0.2996 -0.2996 0.3411 0.3411 0.5500 0.5500 0.9579 0.9579 0.9889 0.9889 2.3303 2.3303 2.4621 2.4621 2.5103 2.5103 3.1094 3.1094 3.2293 3.2293 3.4499 3.4499 3.4732 3.4732 3.4990 3.4990 3.7227 3.7227 3.7860 3.7860 3.9443 3.9443 4.0247 4.0247 4.4969 4.4969 4.5548 4.5548 4.5854 4.5854 4.6250 4.6250 4.6519 4.6519 9.1660 9.1660 10.3117 10.3117 11.7044 11.7044 13.2175 13.2175 13.8386 13.8386 14.0686 14.0686 14.3847 14.3847 14.8922 14.8922 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 0.0000 0.0000 0.0000 0.0000 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 0.2371-0.0810 ( 18105 PWs) bands (ev): -37.7214 -37.7214 -37.6975 -37.6975 -37.6831 -37.6831 -37.6808 -37.6808 -37.6572 -37.6572 -37.6492 -37.6492 -14.0208 -14.0208 -12.5837 -12.5837 -12.0009 -12.0009 -11.8807 -11.8807 -11.3789 -11.3789 -11.1566 -11.1566 -10.7428 -10.7428 -10.7403 -10.7403 -3.2359 -3.2359 -1.8060 -1.8060 -0.4793 -0.4793 0.3885 0.3885 0.4763 0.4763 0.9407 0.9407 1.3343 1.3343 1.8158 1.8158 2.1033 2.1033 2.6577 2.6577 3.2244 3.2244 3.2641 3.2641 3.4346 3.4346 3.5357 3.5357 3.5707 3.5707 3.8480 3.8480 3.9145 3.9145 4.0102 4.0102 4.3115 4.3115 4.4777 4.4777 4.6504 4.6504 4.6740 4.6740 4.7491 4.7491 4.7997 4.7997 8.7814 8.7814 10.4094 10.4094 11.9158 11.9158 12.0045 12.0045 13.2431 13.2431 13.7205 13.7205 14.1384 14.1384 15.4684 15.4684 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 0.0000 0.0000 0.0000 0.0000 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 0.2371 0.1687 ( 18066 PWs) bands (ev): -37.7209 -37.7209 -37.6969 -37.6969 -37.6830 -37.6830 -37.6808 -37.6808 -37.6577 -37.6577 -37.6497 -37.6497 -14.0062 -14.0062 -12.5279 -12.5279 -12.0211 -12.0211 -11.9056 -11.9056 -11.4131 -11.4131 -11.2425 -11.2425 -10.7045 -10.7045 -10.6958 -10.6958 -3.2868 -3.2868 -1.7971 -1.7971 -0.3813 -0.3813 0.1390 0.1390 0.3003 0.3003 0.8968 0.8968 1.4976 1.4976 2.0279 2.0279 2.0553 2.0553 2.7781 2.7781 3.2000 3.2000 3.3289 3.3289 3.4576 3.4576 3.6279 3.6279 3.7494 3.7494 3.9793 3.9793 4.0168 4.0168 4.1315 4.1315 4.2122 4.2122 4.2845 4.2845 4.4316 4.4316 4.5338 4.5338 4.8642 4.8642 4.8889 4.8889 8.8584 8.8584 10.3611 10.3611 11.9203 11.9203 12.3092 12.3092 12.6522 12.6522 13.0443 13.0443 14.2152 14.2152 15.7915 15.7916 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 0.0000 0.0000 0.0000 0.0000 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 0.2371 0.4184 ( 18078 PWs) bands (ev): -37.7190 -37.7190 -37.6966 -37.6966 -37.6830 -37.6830 -37.6807 -37.6807 -37.6595 -37.6595 -37.6502 -37.6502 -13.9434 -13.9434 -12.5140 -12.5140 -12.1241 -12.1241 -11.8750 -11.8750 -11.4039 -11.4039 -11.2940 -11.2940 -10.7242 -10.7242 -10.7023 -10.7023 -3.3170 -3.3170 -1.6391 -1.6391 -0.2620 -0.2620 0.0901 0.0901 0.3677 0.3677 0.9762 0.9762 1.4287 1.4287 2.1865 2.1865 2.3511 2.3511 2.6768 2.6768 3.1223 3.1223 3.2410 3.2410 3.4732 3.4732 3.5900 3.5900 3.7643 3.7643 3.7677 3.7677 4.0133 4.0133 4.0626 4.0626 4.0951 4.0951 4.2859 4.2859 4.3895 4.3895 4.4470 4.4470 4.7701 4.7701 4.7826 4.7826 9.2935 9.2935 10.2369 10.2369 11.9930 11.9930 12.6866 12.6866 12.9262 12.9262 13.2886 13.2886 14.2761 14.2761 15.5787 15.5787 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 0.0000 0.0000 0.0000 0.0000 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 0.2371-0.5804 ( 18108 PWs) bands (ev): -37.7183 -37.7183 -37.6970 -37.6970 -37.6831 -37.6831 -37.6806 -37.6806 -37.6602 -37.6602 -37.6499 -37.6499 -13.9183 -13.9183 -12.5629 -12.5629 -12.1683 -12.1683 -11.8306 -11.8306 -11.3611 -11.3611 -11.2428 -11.2428 -10.7778 -10.7778 -10.7469 -10.7469 -3.2866 -3.2866 -1.5451 -1.5451 -0.2006 -0.2006 0.2739 0.2739 0.4491 0.4491 1.0830 1.0830 1.2716 1.2716 2.2830 2.2830 2.3438 2.3438 2.6841 2.6841 2.8334 2.8334 3.1157 3.1157 3.4727 3.4727 3.4944 3.4944 3.6216 3.6216 3.7993 3.7993 3.8291 3.8291 4.0634 4.0634 4.1637 4.1637 4.3302 4.3302 4.3902 4.3902 4.4724 4.4724 4.5728 4.5728 4.6904 4.6904 9.4948 9.4948 10.2493 10.2493 12.0673 12.0673 13.2274 13.2274 13.3707 13.3707 13.6090 13.6090 14.2431 14.2431 15.2497 15.2497 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 0.0000 0.0000 0.0000 0.0000 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 0.2371-0.3307 ( 18098 PWs) bands (ev): -37.7199 -37.7199 -37.6976 -37.6976 -37.6831 -37.6831 -37.6807 -37.6807 -37.6587 -37.6587 -37.6493 -37.6493 -13.9692 -13.9692 -12.6033 -12.6033 -12.0885 -12.0885 -11.8349 -11.8349 -11.3442 -11.3442 -11.1594 -11.1594 -10.7913 -10.7913 -10.7713 -10.7713 -3.2349 -3.2349 -1.6444 -1.6444 -0.3628 -0.3628 0.4725 0.4725 0.5112 0.5112 1.0417 1.0417 1.2597 1.2597 1.9349 1.9349 2.3206 2.3206 2.4803 2.4803 3.0014 3.0014 3.2975 3.2975 3.3549 3.3549 3.4897 3.4897 3.6203 3.6203 3.7409 3.7409 3.9089 3.9089 3.9964 3.9964 4.3311 4.3311 4.3362 4.3362 4.4545 4.4545 4.5276 4.5276 4.6118 4.6118 4.7175 4.7175 9.1955 9.1955 10.3653 10.3653 12.0330 12.0330 12.5188 12.5188 13.8237 13.8237 14.0794 14.0794 14.2232 14.2232 14.8714 14.8714 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 0.0000 0.0000 0.0000 0.0000 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 0.4741-0.1619 ( 18084 PWs) bands (ev): -37.7139 -37.7139 -37.7048 -37.7048 -37.6824 -37.6824 -37.6815 -37.6815 -37.6548 -37.6548 -37.6517 -37.6517 -13.6586 -13.6586 -13.1300 -13.1300 -11.9083 -11.9083 -11.8554 -11.8554 -11.3120 -11.3120 -11.2282 -11.2282 -10.7736 -10.7736 -10.7622 -10.7622 -2.6953 -2.6953 -2.1672 -2.1672 -0.0297 -0.0297 0.2745 0.2745 0.4379 0.4379 0.7478 0.7478 1.9309 1.9309 1.9457 1.9457 2.1147 2.1147 2.5251 2.5251 3.1274 3.1274 3.2025 3.2025 3.2348 3.2348 3.3500 3.3500 3.5554 3.5554 3.7426 3.7426 3.8981 3.8981 4.0175 4.0175 4.0833 4.0833 4.2886 4.2886 4.5961 4.5961 4.6476 4.6476 4.7057 4.7057 4.7219 4.7219 9.4884 9.4884 10.0366 10.0366 12.4494 12.4494 12.7360 12.7360 13.3888 13.3888 13.5116 13.5116 14.1541 14.1541 15.1701 15.1701 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 0.0000 0.0000 0.0000 0.0000 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 0.4741 0.0878 ( 18090 PWs) bands (ev): -37.7140 -37.7140 -37.7037 -37.7037 -37.6823 -37.6823 -37.6816 -37.6816 -37.6548 -37.6548 -37.6527 -37.6527 -13.6642 -13.6642 -13.0651 -13.0651 -11.9180 -11.9180 -11.8929 -11.8929 -11.3589 -11.3589 -11.3120 -11.3120 -10.7162 -10.7162 -10.7009 -10.7009 -2.7330 -2.7330 -2.2316 -2.2316 -0.1483 -0.1483 0.0223 0.0223 0.5435 0.5435 0.7620 0.7620 1.9547 1.9547 2.0196 2.0196 2.1146 2.1146 2.4838 2.4838 3.1071 3.1071 3.2138 3.2138 3.4175 3.4175 3.6529 3.6529 3.7023 3.7023 3.8021 3.8021 4.0499 4.0499 4.0899 4.0899 4.1238 4.1238 4.2587 4.2587 4.4826 4.4826 4.4970 4.4970 4.7255 4.7255 4.8056 4.8056 9.4582 9.4582 10.1297 10.1297 12.2971 12.2971 12.4238 12.4238 12.8769 12.8769 13.3416 13.3416 13.8263 13.8263 15.2408 15.2408 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 0.0000 0.0000 0.0000 0.0000 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 0.4741 0.3375 ( 18072 PWs) bands (ev): -37.7125 -37.7125 -37.7033 -37.7033 -37.6823 -37.6823 -37.6815 -37.6815 -37.6562 -37.6562 -37.6532 -37.6532 -13.6064 -13.6064 -13.0455 -13.0455 -11.9686 -11.9686 -11.9196 -11.9196 -11.4128 -11.4128 -11.3651 -11.3651 -10.6742 -10.6742 -10.6629 -10.6629 -2.7955 -2.7955 -2.2147 -2.2147 -0.2929 -0.2929 -0.1832 -0.1832 0.7500 0.7500 1.0205 1.0205 1.9347 1.9347 2.0625 2.0625 2.1343 2.1343 2.4990 2.4990 2.8951 2.8951 3.0922 3.0922 3.6506 3.6506 3.7436 3.7436 3.8420 3.8420 3.9244 3.9244 3.9573 3.9573 4.0265 4.0265 4.1785 4.1785 4.2101 4.2101 4.4503 4.4503 4.4530 4.4530 4.8701 4.8701 4.8787 4.8787 9.6723 9.6723 10.0764 10.0764 11.8942 11.8942 12.0184 12.0184 13.2430 13.2430 13.3191 13.3191 13.9974 13.9974 14.9476 14.9476 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 0.0000 0.0000 0.0000 0.0000 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 0.4741-0.6613 ( 18097 PWs) bands (ev): -37.7116 -37.7116 -37.7041 -37.7041 -37.6824 -37.6824 -37.6814 -37.6814 -37.6571 -37.6571 -37.6525 -37.6525 -13.5609 -13.5609 -13.1015 -13.1015 -12.0338 -12.0338 -11.8608 -11.8608 -11.4039 -11.4039 -11.3192 -11.3192 -10.6988 -10.6988 -10.6934 -10.6934 -2.7986 -2.7986 -2.1423 -2.1423 -0.2040 -0.2040 -0.1016 -0.1016 0.6535 0.6535 1.2036 1.2036 1.9139 1.9139 2.0034 2.0034 2.0228 2.0228 2.6300 2.6300 2.8451 2.8451 3.0058 3.0058 3.5220 3.5220 3.6721 3.6721 3.8146 3.8146 3.9457 3.9457 3.9706 3.9706 4.0352 4.0352 4.1520 4.1520 4.2004 4.2004 4.4804 4.4804 4.4819 4.4819 4.7274 4.7274 4.7535 4.7535 9.8648 9.8648 10.0181 10.0181 12.1171 12.1171 12.2384 12.2384 13.1675 13.1675 13.5647 13.5647 14.2186 14.2186 14.6725 14.6725 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 0.0000 0.0000 0.0000 0.0000 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 0.4741-0.4116 ( 18102 PWs) bands (ev): -37.7125 -37.7125 -37.7050 -37.7050 -37.6824 -37.6824 -37.6814 -37.6814 -37.6562 -37.6562 -37.6517 -37.6517 -13.5963 -13.5963 -13.1501 -13.1501 -11.9926 -11.9926 -11.8235 -11.8235 -11.3415 -11.3415 -11.2356 -11.2356 -10.7614 -10.7614 -10.7547 -10.7547 -2.7367 -2.7367 -2.1082 -2.1082 -0.0069 -0.0069 0.1799 0.1799 0.4017 0.4017 0.9662 0.9662 1.8591 1.8591 2.0382 2.0382 2.1520 2.1520 2.5056 2.5056 2.9748 2.9748 3.0324 3.0324 3.4105 3.4105 3.4744 3.4744 3.6213 3.6213 3.6491 3.6491 4.0647 4.0647 4.0797 4.0797 4.2091 4.2091 4.2835 4.2835 4.4422 4.4422 4.4689 4.4689 4.5795 4.5795 4.7165 4.7165 9.7690 9.7690 10.0113 10.0113 12.5494 12.5494 12.8945 12.8945 13.1051 13.1051 13.3622 13.3622 14.2915 14.2915 14.8500 14.8500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 18121 PWs) bands (ev): -37.7236 -37.7236 -37.6953 -37.6953 -37.6846 -37.6846 -37.6795 -37.6795 -37.6580 -37.6580 -37.6482 -37.6482 -14.1336 -14.1336 -12.2948 -12.2948 -12.0582 -12.0582 -12.0188 -12.0188 -11.2941 -11.2941 -11.1340 -11.1340 -10.7647 -10.7647 -10.7401 -10.7401 -3.4959 -3.4959 -1.5830 -1.5830 -0.6033 -0.6033 0.5906 0.5906 0.6792 0.6792 0.8632 0.8632 0.9041 0.9041 2.1568 2.1568 2.2120 2.2120 2.2505 2.2505 3.3146 3.3146 3.3520 3.3520 3.4187 3.4187 3.4473 3.4473 3.6853 3.6853 3.6974 3.6974 3.9121 3.9121 4.1077 4.1077 4.3183 4.3183 4.5315 4.5315 4.5530 4.5530 4.5866 4.5866 4.6795 4.6795 4.8709 4.8709 8.7531 8.7531 10.4625 10.4625 11.9613 11.9613 12.3628 12.3628 12.6887 12.6887 14.0180 14.0180 14.7657 14.7657 14.9722 14.9722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2497 ( 18083 PWs) bands (ev): -37.7225 -37.7225 -37.6950 -37.6950 -37.6846 -37.6846 -37.6794 -37.6794 -37.6592 -37.6592 -37.6485 -37.6485 -14.0991 -14.0991 -12.2828 -12.2828 -12.0911 -12.0911 -12.0106 -12.0106 -11.2952 -11.2952 -11.1761 -11.1761 -10.8043 -10.8043 -10.7291 -10.7291 -3.4804 -3.4804 -1.4627 -1.4627 -0.4705 -0.4705 0.5421 0.5421 0.6300 0.6300 0.7963 0.7963 1.0639 1.0639 2.1428 2.1428 2.2955 2.2955 2.3370 2.3370 3.1584 3.1584 3.3435 3.3435 3.4661 3.4661 3.5745 3.5745 3.6797 3.6797 3.7301 3.7301 3.8289 3.8289 3.8851 3.8851 4.2341 4.2341 4.3737 4.3737 4.4711 4.4711 4.6245 4.6245 4.6321 4.6321 4.7784 4.7784 9.0134 9.0134 10.4729 10.4729 12.0243 12.0243 12.6880 12.6880 13.0048 13.0048 14.1310 14.1310 14.6410 14.6410 14.8746 14.8746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.4994 ( 18081 PWs) bands (ev): -37.7205 -37.7205 -37.6945 -37.6945 -37.6845 -37.6845 -37.6794 -37.6794 -37.6611 -37.6611 -37.6491 -37.6491 -14.0391 -14.0391 -12.2584 -12.2584 -12.1927 -12.1927 -11.9520 -11.9520 -11.3060 -11.3060 -11.2293 -11.2293 -10.8799 -10.8799 -10.7109 -10.7109 -3.4554 -3.4554 -1.2582 -1.2582 -0.2488 -0.2488 0.4553 0.4553 0.6391 0.6391 0.7680 0.7680 1.1740 1.1740 2.1804 2.1804 2.4790 2.4790 2.6075 2.6075 3.0229 3.0229 3.1390 3.1390 3.2331 3.2331 3.4720 3.4720 3.6076 3.6076 3.6890 3.6890 3.7652 3.7652 3.8868 3.8868 4.1385 4.1385 4.2351 4.2351 4.3772 4.3772 4.5139 4.5139 4.6716 4.6716 4.6995 4.6995 9.4016 9.4016 10.4861 10.4861 12.1077 12.1077 13.4572 13.4572 13.6672 13.6672 14.1993 14.1993 14.4880 14.4880 14.7091 14.7091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2371-0.0810 ( 18088 PWs) bands (ev): -37.7208 -37.7208 -37.6977 -37.6977 -37.6843 -37.6843 -37.6800 -37.6800 -37.6571 -37.6571 -37.6492 -37.6492 -14.0067 -14.0067 -12.5780 -12.5780 -12.0005 -12.0005 -11.9555 -11.9555 -11.3138 -11.3138 -11.1630 -11.1630 -10.7544 -10.7544 -10.7468 -10.7468 -3.2416 -3.2416 -1.7071 -1.7071 -0.4395 -0.4395 0.4584 0.4584 0.5754 0.5754 0.8908 0.8908 1.3632 1.3632 1.8836 1.8836 2.1701 2.1701 2.5733 2.5733 3.1840 3.1840 3.2454 3.2454 3.3328 3.3328 3.4551 3.4551 3.5482 3.5482 3.8218 3.8218 3.8815 3.8815 3.9714 3.9714 4.1904 4.1904 4.4611 4.4611 4.5620 4.5620 4.5974 4.5974 4.6829 4.6829 4.7404 4.7404 9.0964 9.0964 10.4152 10.4152 12.3062 12.3062 12.4847 12.4847 12.9545 12.9545 14.0222 14.0222 14.2527 14.2527 14.9789 14.9789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2371 0.1687 ( 18074 PWs) bands (ev): -37.7203 -37.7203 -37.6971 -37.6971 -37.6843 -37.6843 -37.6800 -37.6800 -37.6576 -37.6576 -37.6497 -37.6497 -13.9927 -13.9927 -12.5242 -12.5242 -12.0180 -12.0180 -11.9806 -11.9806 -11.3486 -11.3486 -11.2225 -11.2225 -10.7251 -10.7251 -10.7226 -10.7226 -3.2940 -3.2940 -1.6936 -1.6936 -0.3349 -0.3349 0.2610 0.2610 0.4183 0.4183 0.8271 0.8271 1.5128 1.5128 1.9858 1.9858 2.1685 2.1685 2.7072 2.7072 3.1308 3.1308 3.3037 3.3037 3.4282 3.4282 3.5378 3.5378 3.6314 3.6314 3.7037 3.7037 3.9825 3.9825 4.0348 4.0348 4.1769 4.1769 4.3912 4.3912 4.4423 4.4423 4.6419 4.6419 4.6913 4.6913 4.8818 4.8818 9.0839 9.0839 10.2900 10.2900 12.2316 12.2316 12.4867 12.4867 12.8715 12.8715 13.5182 13.5182 14.2158 14.2158 15.2184 15.2184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2371 0.4184 ( 18089 PWs) bands (ev): -37.7184 -37.7184 -37.6968 -37.6968 -37.6842 -37.6842 -37.6799 -37.6799 -37.6595 -37.6595 -37.6502 -37.6502 -13.9308 -13.9308 -12.5109 -12.5109 -12.1079 -12.1079 -11.9488 -11.9488 -11.3523 -11.3523 -11.2767 -11.2767 -10.7906 -10.7906 -10.6841 -10.6841 -3.2801 -3.2801 -1.5677 -1.5677 -0.1916 -0.1916 0.2226 0.2226 0.4841 0.4841 0.8581 0.8581 1.5071 1.5071 2.0217 2.0217 2.4422 2.4422 2.5964 2.5964 3.0674 3.0674 3.1843 3.1843 3.3172 3.3172 3.5018 3.5018 3.6737 3.6737 3.7713 3.7713 3.9081 3.9081 3.9742 3.9742 4.0963 4.0963 4.2965 4.2965 4.3888 4.3888 4.6098 4.6098 4.6944 4.6944 4.7388 4.7388 9.4300 9.4300 10.3131 10.3131 12.2549 12.2549 12.6609 12.6609 13.3255 13.3255 13.7435 13.7435 14.3204 14.3204 15.1209 15.1209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2371-0.5804 ( 18088 PWs) bands (ev): -37.7177 -37.7177 -37.6972 -37.6972 -37.6842 -37.6842 -37.6800 -37.6800 -37.6602 -37.6602 -37.6499 -37.6499 -13.9056 -13.9056 -12.5580 -12.5580 -12.1511 -12.1511 -11.8954 -11.8954 -11.3211 -11.3211 -11.2491 -11.2491 -10.8621 -10.8621 -10.6861 -10.6861 -3.2203 -3.2203 -1.4990 -1.4990 -0.1523 -0.1523 0.3431 0.3431 0.6072 0.6072 0.8840 0.8840 1.4860 1.4860 2.0439 2.0439 2.4653 2.4653 2.6913 2.6913 2.8468 2.8468 3.0999 3.0999 3.2499 3.2499 3.3193 3.3193 3.5552 3.5552 3.5963 3.5963 3.8236 3.8236 3.9847 3.9847 4.2040 4.2040 4.3249 4.3249 4.4009 4.4009 4.4724 4.4724 4.6170 4.6170 4.7236 4.7236 9.6412 9.6412 10.4588 10.4588 12.3470 12.3470 13.2620 13.2620 13.5358 13.5358 13.8451 13.8451 14.2971 14.2971 15.2608 15.2609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2371-0.3307 ( 18112 PWs) bands (ev): -37.7193 -37.7193 -37.6978 -37.6978 -37.6842 -37.6842 -37.6800 -37.6800 -37.6586 -37.6586 -37.6493 -37.6493 -13.9555 -13.9555 -12.5968 -12.5968 -12.0728 -12.0728 -11.9114 -11.9114 -11.3004 -11.3004 -11.1807 -11.1807 -10.8341 -10.8341 -10.7255 -10.7255 -3.1944 -3.1944 -1.5836 -1.5836 -0.3216 -0.3216 0.4984 0.4984 0.6426 0.6426 0.9381 0.9381 1.3992 1.3992 1.9234 1.9234 2.3628 2.3628 2.4559 2.4559 3.0230 3.0230 3.1834 3.1834 3.2213 3.2213 3.4074 3.4074 3.5376 3.5376 3.6150 3.6150 3.8453 3.8453 4.0132 4.0132 4.1828 4.1828 4.3021 4.3021 4.4311 4.4311 4.5184 4.5184 4.6590 4.6590 4.7225 4.7225 9.4504 9.4504 10.5160 10.5160 12.3846 12.3846 12.8447 12.8447 13.5488 13.5488 14.0437 14.0437 14.3671 14.3671 14.8437 14.8437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4741-0.1619 ( 18083 PWs) bands (ev): -37.7135 -37.7135 -37.7046 -37.7046 -37.6831 -37.6831 -37.6814 -37.6814 -37.6548 -37.6548 -37.6517 -37.6517 -13.6458 -13.6458 -13.1202 -13.1202 -11.9083 -11.9083 -11.8753 -11.8753 -11.3361 -11.3361 -11.2629 -11.2629 -10.7548 -10.7548 -10.7427 -10.7427 -2.6578 -2.6578 -2.0812 -2.0812 0.0055 0.0055 0.3456 0.3456 0.5261 0.5261 0.7746 0.7746 1.8489 1.8489 1.9136 1.9136 2.1663 2.1663 2.6004 2.6004 2.8669 2.8669 2.9052 2.9052 3.2439 3.2439 3.4874 3.4874 3.5819 3.5819 3.6668 3.6668 3.8255 3.8255 3.9767 3.9767 4.2159 4.2159 4.3309 4.3309 4.4148 4.4148 4.4489 4.4489 4.7243 4.7243 4.7393 4.7393 9.7269 9.7269 10.1952 10.1952 12.8199 12.8199 13.0318 13.0318 13.3515 13.3515 13.5590 13.5590 14.3655 14.3655 15.0278 15.0278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4741 0.0878 ( 18088 PWs) bands (ev): -37.7135 -37.7135 -37.7036 -37.7036 -37.6831 -37.6831 -37.6814 -37.6814 -37.6548 -37.6548 -37.6527 -37.6527 -13.6521 -13.6521 -13.0575 -13.0575 -11.9527 -11.9527 -11.8774 -11.8774 -11.3904 -11.3904 -11.2868 -11.2868 -10.7595 -10.7595 -10.6741 -10.6741 -2.7286 -2.7286 -2.1096 -2.1096 -0.0741 -0.0741 0.1517 0.1517 0.6093 0.6093 0.7786 0.7786 1.7619 1.7619 1.9414 1.9414 2.1654 2.1654 2.5856 2.5856 2.8713 2.8713 3.3004 3.3004 3.3342 3.3342 3.4832 3.4832 3.6599 3.6599 3.7651 3.7651 3.9047 3.9047 3.9207 3.9207 4.1667 4.1667 4.3823 4.3823 4.4569 4.4569 4.6218 4.6218 4.6567 4.6567 4.7621 4.7621 9.6347 9.6347 10.1294 10.1294 12.4135 12.4135 12.7252 12.7252 13.1911 13.1911 13.6896 13.6896 14.0000 14.0000 15.0206 15.0206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4741 0.3375 ( 18091 PWs) bands (ev): -37.7121 -37.7121 -37.7031 -37.7031 -37.6831 -37.6831 -37.6813 -37.6813 -37.6562 -37.6562 -37.6532 -37.6532 -13.5958 -13.5958 -13.0394 -13.0394 -11.9646 -11.9646 -11.9398 -11.9398 -11.4088 -11.4088 -11.3522 -11.3522 -10.6940 -10.6940 -10.6887 -10.6887 -2.7574 -2.7574 -2.1206 -2.1206 -0.1496 -0.1496 -0.0241 -0.0241 0.7685 0.7685 0.9933 0.9933 1.7360 1.7360 1.8686 1.8686 2.1433 2.1433 2.5652 2.5652 2.9415 2.9415 2.9977 2.9977 3.6028 3.6028 3.6820 3.6820 3.7636 3.7636 3.8151 3.8151 3.8714 3.8714 4.0728 4.0728 4.0921 4.0921 4.2075 4.2075 4.4503 4.4503 4.6670 4.6670 4.7347 4.7347 4.8280 4.8280 9.7495 9.7495 10.0764 10.0764 12.0405 12.0405 12.3115 12.3115 13.6310 13.6310 13.8338 13.8338 14.0133 14.0133 14.6987 14.6987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4741-0.6613 ( 18080 PWs) bands (ev): -37.7111 -37.7111 -37.7039 -37.7039 -37.6830 -37.6830 -37.6814 -37.6814 -37.6571 -37.6571 -37.6526 -37.6526 -13.5507 -13.5507 -13.0938 -13.0938 -12.0251 -12.0251 -11.8789 -11.8789 -11.4034 -11.4034 -11.3239 -11.3239 -10.7703 -10.7703 -10.6530 -10.6530 -2.7130 -2.7130 -2.0939 -2.0939 -0.1148 -0.1148 0.0899 0.0899 0.6904 0.6904 1.1423 1.1423 1.6533 1.6533 1.8966 1.8966 2.1388 2.1388 2.6076 2.6076 2.8065 2.8065 3.1075 3.1075 3.4068 3.4068 3.5390 3.5390 3.7083 3.7083 3.7831 3.7831 3.8479 3.8479 4.0703 4.0703 4.1437 4.1437 4.2442 4.2442 4.4727 4.4727 4.6095 4.6095 4.6894 4.6894 4.7324 4.7324 9.8721 9.8721 10.1847 10.1847 12.3060 12.3060 12.4506 12.4506 13.5719 13.5719 13.8640 13.8640 14.1313 14.1313 14.7806 14.7806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4741-0.4116 ( 18080 PWs) bands (ev): -37.7120 -37.7120 -37.7048 -37.7048 -37.6830 -37.6830 -37.6814 -37.6814 -37.6562 -37.6562 -37.6517 -37.6517 -13.5845 -13.5845 -13.1404 -13.1404 -11.9842 -11.9842 -11.8432 -11.8432 -11.3664 -11.3664 -11.2628 -11.2628 -10.8084 -10.8084 -10.6864 -10.6864 -2.6502 -2.6502 -2.0660 -2.0660 0.0320 0.0320 0.2753 0.2753 0.4861 0.4861 0.9924 0.9924 1.6976 1.6976 2.0568 2.0568 2.1695 2.1695 2.5801 2.5801 2.8108 2.8108 3.0133 3.0133 3.2261 3.2261 3.4071 3.4071 3.5859 3.5859 3.6796 3.6796 3.7596 3.7596 4.0464 4.0464 4.1572 4.1572 4.3425 4.3425 4.4417 4.4417 4.5366 4.5366 4.5680 4.5680 4.7703 4.7703 9.8770 9.8770 10.2447 10.2447 12.8152 12.8152 13.0248 13.0248 13.3058 13.3058 13.5783 13.5783 14.2622 14.2622 15.1149 15.1149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 18078 PWs) bands (ev): -37.7229 -37.7229 -37.6958 -37.6958 -37.6854 -37.6854 -37.6788 -37.6788 -37.6580 -37.6580 -37.6482 -37.6482 -14.1187 -14.1187 -12.2818 -12.2818 -12.1495 -12.1495 -12.0075 -12.0075 -11.2170 -11.2170 -11.1232 -11.1232 -10.7911 -10.7911 -10.7609 -10.7609 -3.5147 -3.5147 -1.4906 -1.4906 -0.5462 -0.5462 0.5447 0.5447 0.6990 0.6990 0.8279 0.8279 1.1414 1.1414 2.1996 2.1996 2.2860 2.2860 2.3619 2.3619 3.3038 3.3038 3.3107 3.3107 3.4195 3.4195 3.4819 3.4819 3.5213 3.5213 3.6026 3.6026 3.7612 3.7612 3.8530 3.8530 4.3207 4.3207 4.4171 4.4171 4.4578 4.4578 4.5296 4.5296 4.5585 4.5585 4.8991 4.8991 9.1925 9.1925 10.2982 10.2982 12.3835 12.3835 12.8130 12.8130 13.3426 13.3426 13.9937 13.9937 14.0419 14.0419 14.3242 14.3242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2497 ( 18092 PWs) bands (ev): -37.7218 -37.7218 -37.6955 -37.6955 -37.6853 -37.6853 -37.6788 -37.6788 -37.6591 -37.6591 -37.6485 -37.6485 -14.0846 -14.0846 -12.2722 -12.2722 -12.1104 -12.1104 -12.0643 -12.0643 -11.2454 -11.2454 -11.1465 -11.1465 -10.8439 -10.8439 -10.7344 -10.7344 -3.4744 -3.4744 -1.3895 -1.3895 -0.4146 -0.4146 0.5383 0.5383 0.7238 0.7238 0.9132 0.9132 1.0167 1.0167 2.2319 2.2319 2.3171 2.3171 2.4512 2.4512 3.0915 3.0915 3.2081 3.2081 3.3233 3.3233 3.4015 3.4015 3.6007 3.6007 3.7165 3.7165 3.8197 3.8197 3.8541 3.8541 4.1398 4.1398 4.2709 4.2709 4.5218 4.5218 4.5416 4.5416 4.5767 4.5767 4.7622 4.7622 9.3585 9.3585 10.4266 10.4266 12.5743 12.5743 12.8756 12.8756 13.5556 13.5556 13.9718 13.9718 14.1666 14.1666 14.5559 14.5559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.4994 ( 18092 PWs) bands (ev): -37.7198 -37.7198 -37.6950 -37.6950 -37.6853 -37.6853 -37.6788 -37.6788 -37.6611 -37.6611 -37.6491 -37.6491 -14.0253 -14.0253 -12.2502 -12.2502 -12.1739 -12.1739 -12.0311 -12.0311 -11.2928 -11.2928 -11.1788 -11.1788 -10.9357 -10.9357 -10.6967 -10.6967 -3.4053 -3.4053 -1.2208 -1.2208 -0.1910 -0.1910 0.5313 0.5313 0.7075 0.7075 0.7648 0.7648 1.2192 1.2192 2.2354 2.2354 2.4712 2.4712 2.7038 2.7038 2.8783 2.8783 2.9389 2.9389 3.1099 3.1099 3.2801 3.2801 3.6506 3.6506 3.7323 3.7323 3.7690 3.7690 3.8114 3.8114 4.0189 4.0189 4.2186 4.2186 4.3986 4.3986 4.5081 4.5081 4.5990 4.5990 4.6915 4.6915 9.6389 9.6389 10.6569 10.6569 12.6126 12.6126 13.3978 13.3978 13.8622 13.8622 14.1699 14.1699 14.3874 14.3874 14.7716 14.7716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2371-0.0810 ( 18074 PWs) bands (ev): -37.7202 -37.7202 -37.6980 -37.6980 -37.6851 -37.6851 -37.6796 -37.6796 -37.6571 -37.6571 -37.6492 -37.6492 -13.9921 -13.9921 -12.5736 -12.5736 -12.0508 -12.0508 -11.9620 -11.9620 -11.2471 -11.2471 -11.1934 -11.1934 -10.7655 -10.7655 -10.7484 -10.7484 -3.2448 -3.2448 -1.6060 -1.6060 -0.3965 -0.3965 0.5138 0.5138 0.6522 0.6522 0.8496 0.8496 1.4554 1.4554 1.9779 1.9779 2.2618 2.2618 2.5713 2.5713 3.0188 3.0188 3.0976 3.0976 3.2208 3.2208 3.3310 3.3310 3.5643 3.5643 3.6393 3.6393 3.9108 3.9108 4.0259 4.0259 4.1320 4.1320 4.3337 4.3337 4.5324 4.5324 4.5865 4.5865 4.6242 4.6242 4.7280 4.7280 9.4487 9.4487 10.3549 10.3549 12.5837 12.5837 12.9016 12.9016 13.4272 13.4272 14.0124 14.0124 14.2100 14.2100 14.6086 14.6086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2371 0.1687 ( 18106 PWs) bands (ev): -37.7197 -37.7197 -37.6974 -37.6974 -37.6851 -37.6851 -37.6795 -37.6795 -37.6576 -37.6576 -37.6498 -37.6498 -13.9788 -13.9788 -12.5220 -12.5220 -12.0690 -12.0690 -11.9834 -11.9834 -11.3033 -11.3033 -11.2001 -11.2001 -10.7546 -10.7546 -10.7408 -10.7408 -3.2983 -3.2983 -1.5897 -1.5897 -0.2905 -0.2905 0.3909 0.3909 0.5917 0.5917 0.7329 0.7329 1.4797 1.4797 2.1245 2.1245 2.1927 2.1927 2.6444 2.6444 2.9182 2.9182 3.2854 3.2854 3.3322 3.3322 3.3911 3.3911 3.5952 3.5952 3.6750 3.6750 3.7168 3.7168 3.9947 3.9947 4.3135 4.3135 4.3467 4.3467 4.4555 4.4555 4.5149 4.5149 4.7524 4.7524 4.8945 4.8945 9.3436 9.3436 10.1656 10.1656 12.3304 12.3304 12.7358 12.7358 13.7954 13.7954 14.0718 14.0718 14.2227 14.2227 14.3968 14.3968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2371 0.4184 ( 18086 PWs) bands (ev): -37.7178 -37.7178 -37.6970 -37.6970 -37.6851 -37.6851 -37.6795 -37.6795 -37.6595 -37.6595 -37.6502 -37.6502 -13.9178 -13.9178 -12.5086 -12.5086 -12.0912 -12.0912 -12.0098 -12.0098 -11.3220 -11.3220 -11.2478 -11.2478 -10.8415 -10.8415 -10.6847 -10.6847 -3.2411 -3.2411 -1.4950 -1.4950 -0.1163 -0.1163 0.3368 0.3368 0.6783 0.6783 0.7760 0.7760 1.4156 1.4156 2.1427 2.1427 2.2481 2.2481 2.7012 2.7012 2.8566 2.8566 2.9867 2.9867 3.3227 3.3227 3.4774 3.4774 3.5192 3.5192 3.7473 3.7473 3.8569 3.8569 3.9196 3.9196 4.1157 4.1157 4.2918 4.2918 4.3826 4.3826 4.5584 4.5584 4.6614 4.6614 4.8439 4.8439 9.5689 9.5689 10.3697 10.3697 12.4901 12.4901 12.7551 12.7551 13.8967 13.8967 14.2915 14.2915 14.5509 14.5509 14.6400 14.6400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2371-0.5804 ( 18050 PWs) bands (ev): -37.7171 -37.7171 -37.6974 -37.6974 -37.6850 -37.6850 -37.6796 -37.6796 -37.6602 -37.6602 -37.6499 -37.6499 -13.8925 -13.8925 -12.5536 -12.5536 -12.1325 -12.1325 -11.9527 -11.9527 -11.2799 -11.2799 -11.2640 -11.2640 -10.9130 -10.9130 -10.6599 -10.6599 -3.1490 -3.1490 -1.4577 -1.4577 -0.0876 -0.0876 0.4225 0.4225 0.6222 0.6222 0.9198 0.9198 1.5951 1.5951 2.1350 2.1350 2.2265 2.2265 2.7737 2.7737 2.8221 2.8221 2.9272 2.9272 3.1283 3.1283 3.1732 3.1732 3.4317 3.4317 3.6111 3.6111 3.6859 3.6859 4.0289 4.0289 4.0786 4.0786 4.2784 4.2784 4.3689 4.3689 4.5088 4.5088 4.6899 4.6899 4.8149 4.8149 9.7895 9.7895 10.6704 10.6704 12.6092 12.6092 13.2898 13.2898 13.7892 13.7892 14.0938 14.0938 14.3561 14.3561 15.0227 15.0227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2371-0.3307 ( 18086 PWs) bands (ev): -37.7186 -37.7186 -37.6980 -37.6980 -37.6850 -37.6850 -37.6796 -37.6796 -37.6586 -37.6586 -37.6493 -37.6493 -13.9413 -13.9413 -12.5909 -12.5909 -12.0547 -12.0547 -11.9790 -11.9790 -11.2448 -11.2448 -11.2256 -11.2256 -10.8612 -10.8612 -10.6951 -10.6951 -3.1514 -3.1514 -1.5220 -1.5220 -0.2745 -0.2745 0.5382 0.5382 0.6548 0.6548 0.9611 0.9611 1.5216 1.5216 2.0257 2.0257 2.3987 2.3987 2.5806 2.5806 2.7875 2.7875 2.8690 2.8690 3.1239 3.1239 3.2826 3.2826 3.4696 3.4696 3.6549 3.6549 3.8164 3.8164 4.0280 4.0280 4.0440 4.0440 4.1592 4.1592 4.4589 4.4589 4.5227 4.5227 4.7249 4.7249 4.7516 4.7516 9.7093 9.7093 10.6552 10.6552 12.7679 12.7679 13.2940 13.2940 13.3954 13.3954 13.9689 13.9689 14.1744 14.1744 14.9462 14.9462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4741-0.1619 ( 18070 PWs) bands (ev): -37.7130 -37.7130 -37.7045 -37.7045 -37.6837 -37.6837 -37.6815 -37.6815 -37.6548 -37.6548 -37.6517 -37.6517 -13.6326 -13.6326 -13.1103 -13.1103 -11.9222 -11.9222 -11.8831 -11.8831 -11.3322 -11.3322 -11.3203 -11.3203 -10.7329 -10.7329 -10.7305 -10.7305 -2.6171 -2.6171 -1.9911 -1.9911 0.0375 0.0375 0.4094 0.4094 0.6197 0.6197 0.8048 0.8048 1.7869 1.7869 1.8354 1.8354 2.3227 2.3227 2.6196 2.6196 2.7728 2.7728 2.9372 2.9372 3.0624 3.0624 3.0758 3.0758 3.5255 3.5255 3.7094 3.7094 3.8956 3.8956 3.9578 3.9578 4.2188 4.2188 4.3155 4.3155 4.3272 4.3272 4.5073 4.5073 4.6633 4.6633 4.7124 4.7124 9.9797 9.9797 10.3358 10.3358 13.0551 13.0551 13.2258 13.2258 13.5952 13.5952 14.0797 14.0797 14.3218 14.3218 14.5400 14.5400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4741 0.0878 ( 18070 PWs) bands (ev): -37.7131 -37.7131 -37.7034 -37.7034 -37.6838 -37.6838 -37.6814 -37.6814 -37.6548 -37.6548 -37.6527 -37.6527 -13.6395 -13.6395 -13.0500 -13.0500 -11.9831 -11.9831 -11.8667 -11.8667 -11.3947 -11.3947 -11.2924 -11.2924 -10.7736 -10.7736 -10.6726 -10.6726 -2.7156 -2.7156 -1.9906 -1.9906 0.0071 0.0071 0.3073 0.3073 0.6863 0.6863 0.7903 0.7903 1.6411 1.6411 1.6846 1.6846 2.4329 2.4329 2.5497 2.5497 2.8522 2.8522 3.0646 3.0646 3.2332 3.2332 3.3470 3.3470 3.6601 3.6601 3.7337 3.7337 3.7695 3.7695 3.8631 3.8631 4.2384 4.2384 4.4182 4.4182 4.5070 4.5070 4.5258 4.5258 4.5354 4.5354 4.8962 4.8962 9.8537 9.8537 10.0780 10.0780 12.5945 12.5945 12.8427 12.8427 13.8988 13.8988 14.1712 14.1712 14.4500 14.4500 14.5523 14.5523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4741 0.3375 ( 18122 PWs) bands (ev): -37.7117 -37.7117 -37.7029 -37.7029 -37.6837 -37.6837 -37.6814 -37.6814 -37.6562 -37.6562 -37.6532 -37.6532 -13.5849 -13.5849 -13.0333 -13.0333 -11.9753 -11.9753 -11.9455 -11.9455 -11.3968 -11.3968 -11.3460 -11.3460 -10.7157 -10.7157 -10.7139 -10.7139 -2.7161 -2.7161 -2.0245 -2.0245 0.0196 0.0196 0.1823 0.1823 0.8423 0.8423 0.9263 0.9263 1.4147 1.4147 1.6336 1.6336 2.4398 2.4398 2.5464 2.5464 2.8239 2.8239 2.8498 2.8498 3.5244 3.5244 3.7005 3.7005 3.7140 3.7140 3.7441 3.7441 3.8725 3.8725 3.9591 3.9591 4.1227 4.1227 4.2351 4.2351 4.4477 4.4477 4.6192 4.6192 4.7250 4.7250 4.8224 4.8224 9.8283 9.8283 10.0676 10.0676 12.3922 12.3922 12.5364 12.5364 13.7352 13.7352 14.1028 14.1028 14.6671 14.6671 14.8004 14.8004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4741-0.6613 ( 18048 PWs) bands (ev): -37.7107 -37.7107 -37.7037 -37.7037 -37.6835 -37.6835 -37.6815 -37.6815 -37.6571 -37.6571 -37.6526 -37.6526 -13.5402 -13.5402 -13.0860 -13.0860 -12.0160 -12.0160 -11.8980 -11.8980 -11.4025 -11.4025 -11.3277 -11.3277 -10.8105 -10.8105 -10.6450 -10.6450 -2.6202 -2.6202 -2.0480 -2.0480 0.0934 0.0934 0.1853 0.1853 0.7414 0.7414 1.1473 1.1473 1.4710 1.4710 1.5717 1.5717 2.3392 2.3392 2.7185 2.7185 2.7388 2.7388 2.9168 2.9168 3.3940 3.3940 3.4210 3.4210 3.6064 3.6064 3.6530 3.6530 3.8697 3.8697 4.0655 4.0655 4.0972 4.0972 4.2995 4.2995 4.3718 4.3718 4.5528 4.5528 4.7619 4.7619 4.7940 4.7940 9.9063 9.9063 10.3172 10.3172 12.5926 12.5926 12.7500 12.7500 13.6771 13.6771 13.8640 13.8640 14.6990 14.6990 14.8481 14.8481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4741-0.4116 ( 18048 PWs) bands (ev): -37.7115 -37.7115 -37.7046 -37.7046 -37.6835 -37.6835 -37.6816 -37.6816 -37.6561 -37.6561 -37.6517 -37.6517 -13.5724 -13.5724 -13.1304 -13.1304 -11.9746 -11.9746 -11.8655 -11.8655 -11.3897 -11.3897 -11.2875 -11.2875 -10.8223 -10.8223 -10.6543 -10.6543 -2.5539 -2.5539 -2.0281 -2.0281 0.1151 0.1151 0.3258 0.3258 0.5324 0.5324 1.0597 1.0597 1.6973 1.6973 1.8307 1.8307 2.3015 2.3015 2.7318 2.7318 2.8400 2.8400 2.8532 2.8532 2.9893 2.9893 3.1484 3.1484 3.4626 3.4626 3.6069 3.6069 3.8638 3.8638 4.0631 4.0631 4.0740 4.0740 4.1818 4.1818 4.4250 4.4250 4.5199 4.5199 4.7110 4.7110 4.8467 4.8467 9.9958 9.9958 10.4698 10.4698 12.9968 12.9968 13.1071 13.1071 13.6500 13.6500 14.0554 14.0554 14.3846 14.3846 14.5155 14.5155 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 0.0000 0.0000 0.0000 0.0000 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 5.7744 ev ! total energy = -389.24324119 Ry Harris-Foulkes estimate = -389.24324119 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.90603162 Ry hartree contribution = 93.05557287 Ry xc contribution = -107.41933610 Ry ewald contribution = -262.97344634 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file Li3SbO4.save init_run : 9.44s CPU 9.61s WALL ( 1 calls) electrons : 512.30s CPU 530.17s WALL ( 1 calls) Called by init_run: wfcinit : 8.94s CPU 9.02s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 448.34s CPU 464.07s WALL ( 23 calls) sum_band : 61.55s CPU 62.71s WALL ( 23 calls) v_of_rho : 0.17s CPU 0.16s WALL ( 24 calls) v_h : 0.02s CPU 0.01s WALL ( 24 calls) v_xc : 0.16s CPU 0.15s WALL ( 24 calls) newd : 2.06s CPU 3.08s WALL ( 24 calls) mix_rho : 0.20s CPU 0.22s WALL ( 23 calls) Called by c_bands: init_us_2 : 2.30s CPU 2.39s WALL ( 1833 calls) cegterg : 424.29s CPU 438.93s WALL ( 897 calls) Called by sum_band: sum_band:bec : 3.53s CPU 3.63s WALL ( 897 calls) addusdens : 1.55s CPU 2.35s WALL ( 23 calls) Called by *egterg: h_psi : 291.44s CPU 293.63s WALL ( 3645 calls) s_psi : 22.83s CPU 22.91s WALL ( 3645 calls) g_psi : 0.92s CPU 0.92s WALL ( 2709 calls) cdiaghg : 49.51s CPU 50.06s WALL ( 3606 calls) cegterg:over : 22.88s CPU 22.85s WALL ( 2709 calls) cegterg:upda : 23.04s CPU 22.98s WALL ( 2709 calls) cegterg:last : 8.24s CPU 8.23s WALL ( 897 calls) cdiaghg:chol : 3.01s CPU 2.98s WALL ( 3606 calls) cdiaghg:inve : 2.25s CPU 2.20s WALL ( 3606 calls) cdiaghg:para : 3.73s CPU 3.78s WALL ( 7212 calls) Called by h_psi: h_psi:vloc : 242.55s CPU 244.43s WALL ( 3645 calls) h_psi:vnl : 47.12s CPU 47.18s WALL ( 3645 calls) add_vuspsi : 23.02s CPU 23.07s WALL ( 3645 calls) General routines calbec : 32.56s CPU 32.51s WALL ( 4542 calls) fft : 0.28s CPU 0.28s WALL ( 452 calls) fftw : 271.46s CPU 273.71s WALL ( 1088772 calls) Parallel routines fft_scatter : 84.76s CPU 85.49s WALL ( 1089224 calls) PWSCF : 8m52.00s CPU 9m13.27s WALL This run was terminated on: 20:25:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=