Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 2:43 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 42 33 11 1423 984 184 Max 43 34 12 1430 1004 188 Sum 1543 1221 403 51399 35821 6715 bravais-lattice index = 14 lattice parameter (alat) = 12.1098 a.u. unit-cell volume = 1133.8851 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 12.109753 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.136780 celldm(5)= -0.136780 celldm(6)= -0.726439 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.726439 0.687231 0.000000 ) a(3) = ( -0.136780 -0.343615 0.929096 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.057053 0.538157 ) b(2) = ( 0.000000 1.455115 0.538157 ) b(3) = ( 0.000000 0.000000 1.076315 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.1367804 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3436153 ) ( 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.1367804 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3436153 ) ( 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 70 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2690787), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5381574), wk = 0.0069444 k( 4) = ( 0.0000000 0.2425192 0.0896929), wk = 0.0138889 k( 5) = ( 0.0000000 0.2425192 0.3587716), wk = 0.0138889 k( 6) = ( 0.0000000 0.2425192 -0.4484645), wk = 0.0138889 k( 7) = ( 0.0000000 0.2425192 -0.1793858), wk = 0.0138889 k( 8) = ( 0.0000000 0.4850385 0.1793858), wk = 0.0138889 k( 9) = ( 0.0000000 0.4850385 0.4484645), wk = 0.0138889 k( 10) = ( 0.0000000 0.4850385 -0.3587716), wk = 0.0138889 k( 11) = ( 0.0000000 0.4850385 -0.0896929), wk = 0.0138889 k( 12) = ( 0.0000000 -0.7275577 -0.2690787), wk = 0.0138889 k( 13) = ( 0.0000000 -0.7275577 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1761755 0.0896929), wk = 0.0138889 k( 15) = ( 0.1666667 0.1761755 0.3587716), wk = 0.0138889 k( 16) = ( 0.1666667 0.1761755 -0.4484645), wk = 0.0138889 k( 17) = ( 0.1666667 0.1761755 -0.1793858), wk = 0.0138889 k( 18) = ( 0.1666667 0.4186947 0.1793858), wk = 0.0138889 k( 19) = ( 0.1666667 0.4186947 0.4484645), wk = 0.0138889 k( 20) = ( 0.1666667 0.4186947 -0.3587716), wk = 0.0138889 k( 21) = ( 0.1666667 0.4186947 -0.0896929), wk = 0.0138889 k( 22) = ( 0.1666667 0.6612140 0.2690787), wk = 0.0277778 k( 23) = ( 0.1666667 0.6612140 0.5381574), wk = 0.0138889 k( 24) = ( 0.1666667 0.6612140 0.0000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5513822 -0.1793858), wk = 0.0138889 k( 26) = ( 0.1666667 -0.5513822 0.0896929), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5513822 -0.7175433), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5513822 -0.4484645), wk = 0.0138889 k( 29) = ( 0.1666667 -0.3088630 -0.0896929), wk = 0.0138889 k( 30) = ( 0.1666667 -0.3088630 0.1793858), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3088630 -0.6278504), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3088630 -0.3587716), wk = 0.0138889 k( 33) = ( 0.1666667 -0.0663437 0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.0663437 0.2690787), wk = 0.0277778 k( 35) = ( 0.1666667 -0.0663437 -0.5381574), wk = 0.0138889 k( 36) = ( 0.3333333 0.3523510 0.1793858), wk = 0.0138889 k( 37) = ( 0.3333333 0.3523510 0.4484645), wk = 0.0138889 k( 38) = ( 0.3333333 0.3523510 -0.3587716), wk = 0.0138889 k( 39) = ( 0.3333333 0.3523510 -0.0896929), wk = 0.0138889 k( 40) = ( 0.3333333 0.5948702 0.2690787), wk = 0.0277778 k( 41) = ( 0.3333333 0.5948702 0.5381574), wk = 0.0138889 k( 42) = ( 0.3333333 0.5948702 0.0000000), wk = 0.0138889 k( 43) = ( 0.3333333 0.8373895 0.3587716), wk = 0.0138889 k( 44) = ( 0.3333333 0.8373895 0.6278504), wk = 0.0138889 k( 45) = ( 0.3333333 0.8373895 -0.1793858), wk = 0.0138889 k( 46) = ( 0.3333333 0.8373895 0.0896929), wk = 0.0138889 k( 47) = ( 0.3333333 -0.3752067 -0.0896929), wk = 0.0138889 k( 48) = ( 0.3333333 -0.3752067 0.1793858), wk = 0.0138889 k( 49) = ( 0.3333333 -0.3752067 -0.6278504), wk = 0.0138889 k( 50) = ( 0.3333333 -0.3752067 -0.3587716), wk = 0.0138889 k( 51) = ( 0.3333333 -0.1326875 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.1326875 0.2690787), wk = 0.0277778 k( 53) = ( 0.3333333 -0.1326875 -0.5381574), wk = 0.0138889 k( 54) = ( 0.3333333 0.1098317 0.0896929), wk = 0.0138889 k( 55) = ( 0.3333333 0.1098317 0.3587716), wk = 0.0138889 k( 56) = ( 0.3333333 0.1098317 -0.4484645), wk = 0.0138889 k( 57) = ( 0.3333333 0.1098317 -0.1793858), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5285265 -0.2690787), wk = 0.0138889 k( 59) = ( -0.5000000 -0.5285265 -0.0000000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.2860072 -0.1793858), wk = 0.0138889 k( 61) = ( -0.5000000 -0.2860072 0.0896929), wk = 0.0138889 k( 62) = ( -0.5000000 -0.2860072 -0.7175433), wk = 0.0138889 k( 63) = ( -0.5000000 -0.2860072 -0.4484645), wk = 0.0138889 k( 64) = ( -0.5000000 -0.0434880 -0.0896929), wk = 0.0138889 k( 65) = ( -0.5000000 -0.0434880 0.1793858), wk = 0.0138889 k( 66) = ( -0.5000000 -0.0434880 -0.6278504), wk = 0.0138889 k( 67) = ( -0.5000000 -0.0434880 -0.3587716), wk = 0.0138889 k( 68) = ( -0.5000000 -1.2560842 -0.5381574), wk = 0.0069444 k( 69) = ( -0.5000000 -1.2560842 -0.2690787), wk = 0.0138889 k( 70) = ( -0.5000000 -1.2560842 -1.0763149), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0138889 k( 15) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0138889 k( 16) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0138889 k( 18) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 22) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 35) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 36) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0138889 k( 38) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 39) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0138889 k( 40) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0277778 k( 41) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 42) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 53) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 58) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 59) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0138889 k( 61) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 62) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 63) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 64) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 65) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 66) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 69) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 51399 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 35821 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 268, 48) NL pseudopotentials 0.29 Mb ( 134, 140) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1429) G-vector shells 0.01 Mb ( 665) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 268, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.21 Mb ( 140, 2, 48) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 39.93184, renormalised to 40.00000 Starting wfc are 40 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 3.5 secs per-process dynamical memory: 30.9 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 14.2 secs total energy = -250.68421238 Ry Harris-Foulkes estimate = -250.98689610 Ry estimated scf accuracy < 0.45504986 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 5.1 total cpu time spent up to now is 25.3 secs total energy = -250.75096156 Ry Harris-Foulkes estimate = -251.09601498 Ry estimated scf accuracy < 0.84846461 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.8 total cpu time spent up to now is 33.8 secs total energy = -250.89754708 Ry Harris-Foulkes estimate = -250.89799340 Ry estimated scf accuracy < 0.00156464 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.91E-06, avg # of iterations = 8.3 total cpu time spent up to now is 48.8 secs total energy = -250.89941542 Ry Harris-Foulkes estimate = -250.89950037 Ry estimated scf accuracy < 0.00043938 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 3.1 total cpu time spent up to now is 57.2 secs total energy = -250.89946704 Ry Harris-Foulkes estimate = -250.89949565 Ry estimated scf accuracy < 0.00014428 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 2.8 total cpu time spent up to now is 65.2 secs total energy = -250.89948652 Ry Harris-Foulkes estimate = -250.89949164 Ry estimated scf accuracy < 0.00001509 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 3.1 total cpu time spent up to now is 73.7 secs total energy = -250.89948933 Ry Harris-Foulkes estimate = -250.89949199 Ry estimated scf accuracy < 0.00000949 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.2 total cpu time spent up to now is 80.6 secs total energy = -250.89949031 Ry Harris-Foulkes estimate = -250.89949050 Ry estimated scf accuracy < 0.00000083 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 89.5 secs total energy = -250.89949052 Ry Harris-Foulkes estimate = -250.89949058 Ry estimated scf accuracy < 0.00000038 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-10, avg # of iterations = 1.0 total cpu time spent up to now is 95.6 secs total energy = -250.89949052 Ry Harris-Foulkes estimate = -250.89949054 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 104.0 secs total energy = -250.89949054 Ry Harris-Foulkes estimate = -250.89949054 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-11, avg # of iterations = 2.0 total cpu time spent up to now is 110.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4465 PWs) bands (ev): -19.3822 -19.3822 -18.8518 -18.8518 -18.7178 -18.7178 -18.7160 -18.7160 -6.3045 -6.3045 -6.0123 -6.0123 -5.9188 -5.9188 -5.0375 -5.0375 -4.5898 -4.5898 -4.1851 -4.1851 -4.1633 -4.1633 -4.0302 -4.0302 -3.7034 -3.7034 -3.2176 -3.2176 -2.6836 -2.6836 -2.4334 -2.4334 7.2319 7.2319 8.3077 8.3077 8.3558 8.3558 9.1037 9.1037 9.3951 9.3951 9.8170 9.8170 10.7506 10.7506 10.9389 10.9389 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 0.0483 0.0483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2691 ( 4488 PWs) bands (ev): -19.3364 -19.3364 -18.9340 -18.9340 -18.7160 -18.7160 -18.6872 -18.6872 -6.2522 -6.2522 -6.0838 -6.0838 -5.8154 -5.8154 -5.1103 -5.1103 -4.5490 -4.5490 -4.3246 -4.3246 -3.9950 -3.9950 -3.8839 -3.8839 -3.7129 -3.7129 -3.2054 -3.2054 -2.8439 -2.8439 -2.5520 -2.5520 7.7164 7.7164 7.9259 7.9259 8.5280 8.5280 9.0923 9.0923 9.5984 9.5984 9.6614 9.6614 9.7513 9.7513 10.4450 10.4450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5382 ( 4486 PWs) bands (ev): -19.2707 -19.2707 -19.0231 -19.0231 -18.7159 -18.7159 -18.6694 -18.6694 -6.1884 -6.1884 -6.1560 -6.1560 -5.6883 -5.6883 -5.2113 -5.2113 -4.4576 -4.4576 -4.4159 -4.4159 -3.9235 -3.9235 -3.8758 -3.8758 -3.4140 -3.4140 -3.2603 -3.2603 -3.1411 -3.1411 -2.6423 -2.6423 7.8985 7.8985 8.3197 8.3197 8.7039 8.7039 8.7347 8.7347 9.0547 9.0547 9.3122 9.3122 10.1668 10.1668 10.5003 10.5003 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 0.9574 0.9574 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2425 0.0897 ( 4460 PWs) bands (ev): -19.3210 -19.3210 -18.8795 -18.8795 -18.7452 -18.7452 -18.7212 -18.7212 -6.2560 -6.2560 -6.1187 -6.1187 -5.9938 -5.9938 -5.1607 -5.1607 -4.6140 -4.6140 -4.3266 -4.3266 -4.0052 -4.0052 -3.6702 -3.6702 -3.5893 -3.5893 -3.2059 -3.2059 -2.8474 -2.8474 -2.5998 -2.5998 7.6828 7.6828 8.5093 8.5093 8.5538 8.5538 9.4107 9.4107 9.5111 9.5111 9.6220 9.6220 10.1880 10.1880 10.3341 10.3341 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 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2425 0.3588 ( 4479 PWs) bands (ev): -19.2578 -19.2578 -18.9615 -18.9615 -18.7612 -18.7612 -18.6933 -18.6933 -6.2761 -6.2761 -6.0839 -6.0839 -5.8395 -5.8395 -5.2869 -5.2869 -4.5331 -4.5331 -4.2750 -4.2750 -4.0361 -4.0361 -3.7423 -3.7423 -3.4850 -3.4850 -3.2318 -3.2318 -3.0203 -3.0203 -2.6178 -2.6178 8.1175 8.1175 8.2830 8.2830 8.7240 8.7240 8.9541 8.9541 9.2513 9.2513 9.9118 9.9118 10.2418 10.2418 10.3484 10.3484 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2425-0.4485 ( 4490 PWs) bands (ev): -19.2346 -19.2346 -18.9893 -18.9893 -18.7627 -18.7627 -18.6893 -18.6893 -6.2860 -6.2860 -6.0750 -6.0750 -5.7706 -5.7706 -5.3426 -5.3426 -4.4926 -4.4926 -4.2985 -4.2985 -4.0110 -4.0110 -3.7730 -3.7730 -3.4403 -3.4403 -3.3018 -3.3018 -3.0053 -3.0053 -2.6415 -2.6415 8.1551 8.1551 8.3464 8.3464 8.6715 8.6715 8.9786 8.9786 9.1519 9.1519 9.9628 9.9628 10.1257 10.1257 10.4061 10.4063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2425-0.1794 ( 4477 PWs) bands (ev): -19.3064 -19.3064 -18.8995 -18.8995 -18.7532 -18.7532 -18.7096 -18.7096 -6.2560 -6.2560 -6.1122 -6.1122 -5.9626 -5.9626 -5.1870 -5.1870 -4.5995 -4.5995 -4.3000 -4.3000 -4.0249 -4.0249 -3.6890 -3.6890 -3.5604 -3.5604 -3.1924 -3.1924 -2.9239 -2.9239 -2.5909 -2.5909 7.8131 7.8131 8.3857 8.3857 8.5907 8.5907 9.2352 9.2352 9.6549 9.6549 9.7366 9.7366 10.0264 10.0264 10.2879 10.2879 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4850 0.1794 ( 4485 PWs) bands (ev): -19.1607 -19.1607 -18.9108 -18.9108 -18.8101 -18.8101 -18.7843 -18.7843 -6.2527 -6.2527 -6.1852 -6.1852 -6.0455 -6.0455 -5.4426 -5.4426 -4.5416 -4.5416 -4.2978 -4.2978 -3.8586 -3.8586 -3.6762 -3.6762 -3.4316 -3.4316 -3.0936 -3.0936 -3.0007 -3.0007 -2.7419 -2.7419 8.5225 8.5225 8.8797 8.8797 9.2882 9.2882 9.3403 9.3403 9.7633 9.7633 9.8762 9.8762 9.9512 9.9512 10.0458 10.0458 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 0.9924 0.9924 0.7402 0.7402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4850 0.4485 ( 4481 PWs) bands (ev): -19.1105 -19.1105 -18.9364 -18.9364 -18.8407 -18.8407 -18.7829 -18.7829 -6.2784 -6.2784 -6.0457 -6.0457 -5.9411 -5.9411 -5.6567 -5.6567 -4.3590 -4.3590 -4.2694 -4.2694 -3.9596 -3.9596 -3.7759 -3.7759 -3.5579 -3.5579 -3.1195 -3.1195 -2.9405 -2.9405 -2.6761 -2.6761 8.6428 8.6428 8.7612 8.7612 8.9929 8.9929 9.4156 9.4156 9.7092 9.7092 9.8326 9.8326 10.3017 10.3017 10.4055 10.4055 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 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4850-0.3588 ( 4489 PWs) bands (ev): -19.1262 -19.1262 -18.9266 -18.9266 -18.8334 -18.8334 -18.7831 -18.7831 -6.2649 -6.2649 -6.0906 -6.0906 -5.9919 -5.9919 -5.5760 -5.5760 -4.4103 -4.4103 -4.2806 -4.2806 -3.9363 -3.9363 -3.7363 -3.7363 -3.5263 -3.5263 -3.1148 -3.1148 -2.9624 -2.9624 -2.6865 -2.6865 8.6335 8.6335 8.8237 8.8237 9.0710 9.0710 9.5007 9.5007 9.6411 9.6411 9.6954 9.6954 10.1907 10.1907 10.2618 10.2618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4850-0.0897 ( 4493 PWs) bands (ev): -19.1714 -19.1714 -18.9073 -18.9073 -18.8000 -18.8000 -18.7861 -18.7861 -6.2822 -6.2822 -6.1698 -6.1698 -6.0678 -6.0678 -5.4064 -5.4064 -4.5864 -4.5864 -4.3007 -4.3007 -3.8358 -3.8358 -3.6540 -3.6540 -3.4014 -3.4014 -3.0991 -3.0991 -2.9778 -2.9778 -2.7832 -2.7832 8.4564 8.4564 8.8929 8.8929 9.2296 9.2296 9.3429 9.3429 9.7321 9.7321 9.8704 9.8704 10.1276 10.1276 10.1895 10.1895 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 0.9999 0.9999 0.7023 0.7023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7276-0.2691 ( 4468 PWs) bands (ev): -18.9732 -18.9732 -18.9714 -18.9714 -18.8615 -18.8615 -18.8598 -18.8598 -6.2327 -6.2327 -6.2317 -6.2317 -5.8319 -5.8319 -5.8313 -5.8313 -4.2711 -4.2711 -4.2711 -4.2711 -3.9426 -3.9426 -3.9423 -3.9423 -3.2612 -3.2612 -3.2611 -3.2611 -2.7853 -2.7853 -2.7847 -2.7847 9.0236 9.0236 9.0239 9.0239 9.4357 9.4357 9.4364 9.4364 9.8068 9.8068 9.8075 9.8075 10.3372 10.3372 10.3376 10.3376 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 0.0026 0.0026 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7276-0.0000 ( 4498 PWs) bands (ev): -18.9804 -18.9804 -18.9635 -18.9635 -18.8622 -18.8622 -18.8598 -18.8598 -6.2984 -6.2984 -6.1120 -6.1120 -5.9610 -5.9610 -5.7548 -5.7548 -4.3775 -4.3775 -4.1552 -4.1552 -4.0079 -4.0079 -3.8669 -3.8669 -3.3491 -3.3491 -3.1862 -3.1862 -2.8352 -2.8352 -2.7425 -2.7425 8.8788 8.8788 8.9709 8.9709 9.1358 9.1358 9.6284 9.6284 9.9127 9.9127 10.0431 10.0431 10.3134 10.3134 11.0416 11.0416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1762 0.0897 ( 4460 PWs) bands (ev): -19.3210 -19.3210 -18.8795 -18.8795 -18.7452 -18.7452 -18.7212 -18.7212 -6.2560 -6.2560 -6.1187 -6.1187 -5.9938 -5.9938 -5.1607 -5.1607 -4.6140 -4.6140 -4.3266 -4.3266 -4.0052 -4.0052 -3.6702 -3.6702 -3.5893 -3.5893 -3.2059 -3.2059 -2.8474 -2.8474 -2.5998 -2.5998 7.6828 7.6828 8.5093 8.5093 8.5538 8.5538 9.4107 9.4107 9.5111 9.5111 9.6220 9.6220 10.1880 10.1880 10.3341 10.3342 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 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1762 0.3588 ( 4479 PWs) bands (ev): -19.2578 -19.2578 -18.9615 -18.9615 -18.7612 -18.7612 -18.6933 -18.6933 -6.2761 -6.2761 -6.0839 -6.0839 -5.8395 -5.8395 -5.2869 -5.2869 -4.5331 -4.5331 -4.2750 -4.2750 -4.0361 -4.0361 -3.7423 -3.7423 -3.4850 -3.4850 -3.2318 -3.2318 -3.0203 -3.0203 -2.6178 -2.6178 8.1175 8.1175 8.2830 8.2830 8.7240 8.7240 8.9541 8.9541 9.2513 9.2513 9.9118 9.9118 10.2418 10.2418 10.3484 10.3484 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1762-0.4485 ( 4490 PWs) bands (ev): -19.2346 -19.2346 -18.9893 -18.9893 -18.7627 -18.7627 -18.6893 -18.6893 -6.2860 -6.2860 -6.0750 -6.0750 -5.7706 -5.7706 -5.3426 -5.3426 -4.4926 -4.4926 -4.2985 -4.2985 -4.0110 -4.0110 -3.7730 -3.7730 -3.4403 -3.4403 -3.3018 -3.3018 -3.0053 -3.0053 -2.6415 -2.6415 8.1551 8.1551 8.3464 8.3464 8.6715 8.6715 8.9786 8.9786 9.1519 9.1519 9.9628 9.9628 10.1257 10.1257 10.4061 10.4061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1762-0.1794 ( 4477 PWs) bands (ev): -19.3064 -19.3064 -18.8995 -18.8995 -18.7532 -18.7532 -18.7096 -18.7096 -6.2560 -6.2560 -6.1122 -6.1122 -5.9626 -5.9626 -5.1870 -5.1870 -4.5995 -4.5995 -4.3000 -4.3000 -4.0249 -4.0249 -3.6890 -3.6890 -3.5604 -3.5604 -3.1924 -3.1924 -2.9239 -2.9239 -2.5909 -2.5909 7.8131 7.8131 8.3857 8.3857 8.5907 8.5907 9.2352 9.2352 9.6549 9.6549 9.7366 9.7366 10.0264 10.0264 10.2879 10.2879 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4187 0.1794 ( 4484 PWs) bands (ev): -19.1750 -19.1750 -18.9064 -18.9064 -18.7969 -18.7969 -18.7860 -18.7860 -6.2942 -6.2942 -6.1589 -6.1589 -6.0790 -6.0790 -5.3941 -5.3941 -4.6024 -4.6024 -4.3014 -4.3014 -3.8290 -3.8290 -3.6446 -3.6446 -3.3914 -3.3914 -3.1048 -3.1048 -2.9567 -2.9567 -2.8067 -2.8067 8.4281 8.4281 8.9107 8.9107 9.2127 9.2127 9.3045 9.3045 9.7351 9.7351 9.8420 9.8420 10.2550 10.2550 10.2719 10.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9753 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4187 0.4485 ( 4482 PWs) bands (ev): -19.1275 -19.1275 -18.9364 -18.9364 -18.8191 -18.8191 -18.7859 -18.7859 -6.3071 -6.3071 -6.0456 -6.0456 -5.9579 -5.9579 -5.6271 -5.6271 -4.3916 -4.3916 -4.2670 -4.2670 -3.9591 -3.9591 -3.7814 -3.7814 -3.5052 -3.5052 -3.1048 -3.1048 -2.8887 -2.8887 -2.7386 -2.7386 8.5287 8.5287 8.6272 8.6272 9.1215 9.1215 9.1450 9.1450 9.9851 9.9851 9.9899 9.9899 10.3224 10.3224 10.7452 10.7452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4187-0.3588 ( 4494 PWs) bands (ev): -19.1421 -19.1421 -18.9259 -18.9259 -18.8136 -18.8136 -18.7859 -18.7859 -6.2965 -6.2965 -6.0593 -6.0593 -6.0401 -6.0401 -5.5387 -5.5387 -4.4569 -4.4569 -4.2762 -4.2762 -3.9312 -3.9312 -3.7153 -3.7153 -3.4955 -3.4955 -3.1003 -3.1003 -2.9102 -2.9102 -2.7511 -2.7511 8.4896 8.4896 8.7257 8.7257 9.2197 9.2197 9.2608 9.2608 9.7745 9.7745 9.8190 9.8190 10.2965 10.2965 10.5703 10.5703 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4187-0.0897 ( 4487 PWs) bands (ev): -19.1853 -19.1853 -18.9015 -18.9015 -18.7902 -18.7902 -18.7860 -18.7860 -6.3154 -6.3154 -6.1539 -6.1539 -6.0978 -6.0978 -5.3564 -5.3564 -4.6486 -4.6486 -4.3087 -4.3087 -3.7867 -3.7867 -3.6488 -3.6488 -3.3056 -3.3056 -3.1459 -3.1459 -2.9466 -2.9466 -2.8457 -2.8457 8.4132 8.4132 8.8730 8.8730 9.2118 9.2118 9.2274 9.2274 9.8496 9.8496 9.9509 9.9509 10.2529 10.2529 10.3368 10.3368 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6612 0.2691 ( 4494 PWs) bands (ev): -18.9793 -18.9793 -18.9648 -18.9648 -18.8615 -18.8615 -18.8603 -18.8603 -6.2908 -6.2908 -6.1377 -6.1377 -5.9341 -5.9341 -5.7640 -5.7640 -4.3636 -4.3636 -4.1718 -4.1718 -3.9988 -3.9988 -3.8784 -3.8784 -3.3355 -3.3355 -3.1963 -3.1963 -2.8279 -2.8279 -2.7477 -2.7477 8.9073 8.9073 8.9885 8.9885 9.1747 9.1747 9.6136 9.6136 9.8683 9.8683 10.0449 10.0449 10.2125 10.2125 10.9644 10.9644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6612 0.5382 ( 4471 PWs) bands (ev): -18.9732 -18.9732 -18.9702 -18.9702 -18.8622 -18.8622 -18.8603 -18.8603 -6.1851 -6.1851 -6.1436 -6.1436 -5.9459 -5.9459 -5.8981 -5.8981 -4.2089 -4.2089 -4.1404 -4.1404 -4.0892 -4.0892 -3.9863 -3.9863 -3.2359 -3.2359 -3.1270 -3.1270 -2.8767 -2.8767 -2.8110 -2.8110 8.7754 8.7754 8.8146 8.8146 9.1612 9.1612 9.2660 9.2660 10.3614 10.3614 10.4784 10.4784 10.6850 10.6850 11.0754 11.0755 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6612 0.0000 ( 4496 PWs) bands (ev): -18.9874 -18.9874 -18.9561 -18.9561 -18.8622 -18.8622 -18.8603 -18.8603 -6.3684 -6.3684 -6.0706 -6.0706 -5.9829 -5.9829 -5.6524 -5.6524 -4.5151 -4.5151 -4.1449 -4.1449 -3.9722 -3.9722 -3.7219 -3.7219 -3.4052 -3.4052 -3.3329 -3.3329 -2.7740 -2.7740 -2.7033 -2.7033 8.7557 8.7557 9.0511 9.0511 9.3822 9.3822 9.4272 9.4272 9.9441 9.9441 10.1656 10.1656 10.3734 10.3734 10.9077 10.9077 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 0.1162 0.1162 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5514-0.1794 ( 4489 PWs) bands (ev): -19.1266 -19.1266 -18.9257 -18.9257 -18.8333 -18.8333 -18.7837 -18.7837 -6.2656 -6.2656 -6.0903 -6.0903 -5.9915 -5.9915 -5.5760 -5.5760 -4.4105 -4.4105 -4.2807 -4.2807 -3.9358 -3.9358 -3.7360 -3.7360 -3.5266 -3.5266 -3.1154 -3.1154 -2.9618 -2.9618 -2.6867 -2.6867 8.6332 8.6332 8.8237 8.8237 9.0718 9.0718 9.5011 9.5011 9.6406 9.6406 9.6955 9.6955 10.1904 10.1904 10.2617 10.2617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5514 0.0897 ( 4483 PWs) bands (ev): -19.1385 -19.1385 -18.9250 -18.9250 -18.8184 -18.8184 -18.7861 -18.7861 -6.2884 -6.2884 -6.0758 -6.0758 -6.0193 -6.0193 -5.5483 -5.5483 -4.4441 -4.4441 -4.2784 -4.2784 -3.9315 -3.9315 -3.7204 -3.7204 -3.5044 -3.5044 -3.0995 -3.0995 -2.9365 -2.9365 -2.7264 -2.7264 8.5270 8.5270 8.7503 8.7503 9.1537 9.1537 9.3570 9.3570 9.7051 9.7051 9.8536 9.8536 10.2251 10.2251 10.4326 10.4326 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 0.4554 0.4554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5514-0.7175 ( 4480 PWs) bands (ev): -19.0865 -19.0865 -18.9306 -18.9306 -18.8744 -18.8744 -18.7812 -18.7812 -6.2297 -6.2297 -6.0553 -6.0553 -5.9372 -5.9372 -5.6743 -5.6743 -4.3553 -4.3553 -4.2414 -4.2414 -3.9595 -3.9595 -3.7724 -3.7724 -3.6007 -3.6007 -3.2046 -3.2046 -2.9083 -2.9083 -2.6482 -2.6482 8.8708 8.8708 8.9409 8.9409 9.0414 9.0414 9.1539 9.1539 9.7244 9.7244 9.7879 9.7879 9.9777 9.9777 10.3981 10.3981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5514-0.4485 ( 4490 PWs) bands (ev): -19.0664 -19.0664 -18.9366 -18.9366 -18.8900 -18.8900 -18.7808 -18.7808 -6.2282 -6.2282 -6.0182 -6.0182 -5.9060 -5.9060 -5.7328 -5.7328 -4.3489 -4.3489 -4.2141 -4.2141 -3.9635 -3.9635 -3.7824 -3.7824 -3.6411 -3.6411 -3.2301 -3.2301 -2.8763 -2.8763 -2.6486 -2.6486 8.7593 8.7593 8.9470 8.9470 9.1011 9.1011 9.2327 9.2327 9.6601 9.6601 9.9410 9.9410 9.9837 9.9837 10.3970 10.3970 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3089-0.0897 ( 4477 PWs) bands (ev): -19.2843 -19.2843 -18.9280 -18.9280 -18.7590 -18.7590 -18.7000 -18.7000 -6.2645 -6.2645 -6.0980 -6.0980 -5.9091 -5.9091 -5.2307 -5.2307 -4.5719 -4.5719 -4.2757 -4.2757 -4.0410 -4.0410 -3.7126 -3.7126 -3.5251 -3.5251 -3.1890 -3.1890 -2.9980 -2.9980 -2.5977 -2.5977 7.9873 7.9873 8.2924 8.2924 8.6602 8.6602 9.0512 9.0512 9.5198 9.5198 9.8094 9.8094 10.1297 10.1297 10.2974 10.2974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3089 0.1794 ( 4480 PWs) bands (ev): -19.2687 -19.2687 -18.9341 -18.9341 -18.7908 -18.7908 -18.6797 -18.6797 -6.2466 -6.2466 -6.0954 -6.0954 -5.8944 -5.8944 -5.2608 -5.2608 -4.5566 -4.5566 -4.2388 -4.2388 -4.0486 -4.0486 -3.7283 -3.7283 -3.5121 -3.5121 -3.1781 -3.1781 -3.0477 -3.0477 -2.6168 -2.6168 8.1226 8.1226 8.3236 8.3236 8.4962 8.4962 8.9839 8.9839 9.6869 9.6869 9.8581 9.8581 10.0591 10.0591 10.2053 10.2053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3089-0.6279 ( 4485 PWs) bands (ev): -19.1889 -19.1889 -18.9896 -18.9896 -18.8546 -18.8546 -18.6472 -18.6472 -6.2364 -6.2364 -6.0391 -6.0391 -5.7723 -5.7723 -5.4211 -5.4211 -4.4816 -4.4816 -4.1795 -4.1795 -3.9979 -3.9979 -3.7758 -3.7758 -3.4731 -3.4731 -3.3330 -3.3330 -3.0228 -3.0228 -2.7300 -2.7300 8.0338 8.0338 8.5084 8.5084 8.7508 8.7508 8.9923 8.9923 9.2489 9.2489 9.6152 9.6152 10.2368 10.2368 10.2990 10.2991 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3089-0.3588 ( 4497 PWs) bands (ev): -19.2157 -19.2157 -18.9667 -18.9667 -18.8426 -18.8426 -18.6535 -18.6535 -6.2326 -6.2326 -6.0570 -6.0570 -5.8231 -5.8231 -5.3651 -5.3651 -4.5056 -4.5056 -4.1726 -4.1726 -4.0363 -4.0363 -3.7621 -3.7621 -3.4843 -3.4843 -3.2666 -3.2666 -3.0568 -3.0568 -2.6905 -2.6905 8.1205 8.1205 8.5251 8.5251 8.5576 8.5576 8.8396 8.8396 9.5107 9.5107 9.7338 9.7338 10.2085 10.2085 10.2609 10.2609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0663 0.0000 ( 4490 PWs) bands (ev): -19.3609 -19.3609 -18.8936 -18.8936 -18.7178 -18.7178 -18.6984 -18.6984 -6.2781 -6.2781 -6.0526 -6.0526 -5.8655 -5.8655 -5.0719 -5.0719 -4.5718 -4.5718 -4.2868 -4.2868 -4.0155 -4.0155 -3.9850 -3.9850 -3.7158 -3.7158 -3.2112 -3.2112 -2.7525 -2.7525 -2.4974 -2.4974 7.4585 7.4585 8.0533 8.0533 8.4284 8.4284 9.4195 9.4195 9.4998 9.4998 9.5163 9.5163 10.0616 10.0616 10.5669 10.5669 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 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0663 0.2691 ( 4485 PWs) bands (ev): -19.3136 -19.3136 -18.9431 -18.9431 -18.7798 -18.7798 -18.6399 -18.6399 -6.2511 -6.2511 -6.0507 -6.0507 -5.8100 -5.8100 -5.1473 -5.1473 -4.5587 -4.5587 -4.2544 -4.2544 -3.9787 -3.9787 -3.8626 -3.8626 -3.7115 -3.7115 -3.2014 -3.2014 -2.8912 -2.8912 -2.6318 -2.6318 7.9127 7.9127 7.9863 7.9863 8.2217 8.2217 9.1642 9.1642 9.3567 9.3567 9.7909 9.7909 9.8714 9.8714 10.2747 10.2747 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 0.4601 0.4601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0663-0.5382 ( 4472 PWs) bands (ev): -19.2439 -19.2439 -19.0230 -19.0230 -18.7979 -18.7979 -18.6172 -18.6172 -6.2463 -6.2463 -6.0453 -6.0453 -5.6984 -5.6984 -5.2530 -5.2530 -4.5266 -4.5266 -4.2548 -4.2548 -3.9167 -3.9167 -3.8619 -3.8619 -3.4209 -3.4209 -3.3078 -3.3078 -3.1265 -3.1265 -2.7339 -2.7339 7.8020 7.8020 8.4711 8.4711 8.5247 8.5247 8.9404 8.9404 8.9941 8.9941 9.0927 9.0927 10.2871 10.2871 10.6630 10.6630 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3524 0.1794 ( 4485 PWs) bands (ev): -19.1607 -19.1607 -18.9108 -18.9108 -18.8101 -18.8101 -18.7843 -18.7843 -6.2527 -6.2527 -6.1852 -6.1852 -6.0455 -6.0455 -5.4426 -5.4426 -4.5416 -4.5416 -4.2978 -4.2978 -3.8586 -3.8586 -3.6762 -3.6762 -3.4316 -3.4316 -3.0936 -3.0936 -3.0007 -3.0007 -2.7419 -2.7419 8.5225 8.5225 8.8797 8.8797 9.2882 9.2882 9.3403 9.3403 9.7633 9.7633 9.8762 9.8762 9.9512 9.9512 10.0458 10.0458 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 0.9924 0.9924 0.7402 0.7402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3524 0.4485 ( 4481 PWs) bands (ev): -19.1105 -19.1105 -18.9364 -18.9364 -18.8407 -18.8407 -18.7829 -18.7829 -6.2784 -6.2784 -6.0457 -6.0457 -5.9411 -5.9411 -5.6567 -5.6567 -4.3590 -4.3590 -4.2694 -4.2694 -3.9596 -3.9596 -3.7759 -3.7759 -3.5579 -3.5579 -3.1195 -3.1195 -2.9405 -2.9405 -2.6761 -2.6761 8.6428 8.6428 8.7612 8.7612 8.9929 8.9929 9.4156 9.4156 9.7092 9.7092 9.8326 9.8326 10.3017 10.3017 10.4055 10.4055 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 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3524-0.3588 ( 4489 PWs) bands (ev): -19.1262 -19.1262 -18.9266 -18.9266 -18.8334 -18.8334 -18.7831 -18.7831 -6.2649 -6.2649 -6.0906 -6.0906 -5.9919 -5.9919 -5.5760 -5.5760 -4.4103 -4.4103 -4.2806 -4.2806 -3.9363 -3.9363 -3.7363 -3.7363 -3.5263 -3.5263 -3.1148 -3.1148 -2.9624 -2.9624 -2.6865 -2.6865 8.6335 8.6335 8.8237 8.8237 9.0710 9.0710 9.5007 9.5007 9.6411 9.6411 9.6954 9.6954 10.1907 10.1907 10.2618 10.2618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3524-0.0897 ( 4493 PWs) bands (ev): -19.1714 -19.1714 -18.9073 -18.9073 -18.8000 -18.8000 -18.7861 -18.7861 -6.2822 -6.2822 -6.1698 -6.1698 -6.0678 -6.0678 -5.4064 -5.4064 -4.5864 -4.5864 -4.3007 -4.3007 -3.8358 -3.8358 -3.6540 -3.6540 -3.4014 -3.4014 -3.0991 -3.0991 -2.9778 -2.9778 -2.7832 -2.7832 8.4564 8.4564 8.8929 8.8929 9.2296 9.2296 9.3429 9.3429 9.7321 9.7321 9.8704 9.8704 10.1276 10.1276 10.1895 10.1895 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 0.9999 0.9999 0.7023 0.7023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5949 0.2691 ( 4494 PWs) bands (ev): -18.9793 -18.9793 -18.9648 -18.9648 -18.8615 -18.8615 -18.8603 -18.8603 -6.2908 -6.2908 -6.1377 -6.1377 -5.9341 -5.9341 -5.7640 -5.7640 -4.3636 -4.3636 -4.1718 -4.1718 -3.9988 -3.9988 -3.8784 -3.8784 -3.3355 -3.3355 -3.1963 -3.1963 -2.8279 -2.8279 -2.7477 -2.7477 8.9073 8.9073 8.9885 8.9885 9.1747 9.1747 9.6136 9.6136 9.8683 9.8683 10.0449 10.0449 10.2125 10.2125 10.9644 10.9644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5949 0.5382 ( 4471 PWs) bands (ev): -18.9732 -18.9732 -18.9702 -18.9702 -18.8622 -18.8622 -18.8603 -18.8603 -6.1851 -6.1851 -6.1436 -6.1436 -5.9459 -5.9459 -5.8981 -5.8981 -4.2089 -4.2089 -4.1404 -4.1404 -4.0892 -4.0892 -3.9863 -3.9863 -3.2359 -3.2359 -3.1270 -3.1270 -2.8767 -2.8767 -2.8110 -2.8110 8.7754 8.7754 8.8146 8.8146 9.1612 9.1612 9.2660 9.2660 10.3614 10.3614 10.4784 10.4784 10.6850 10.6850 11.0755 11.0756 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5949 0.0000 ( 4496 PWs) bands (ev): -18.9874 -18.9874 -18.9561 -18.9561 -18.8622 -18.8622 -18.8603 -18.8603 -6.3684 -6.3684 -6.0706 -6.0706 -5.9829 -5.9829 -5.6524 -5.6524 -4.5151 -4.5151 -4.1449 -4.1449 -3.9722 -3.9722 -3.7219 -3.7219 -3.4052 -3.4052 -3.3329 -3.3329 -2.7740 -2.7740 -2.7033 -2.7033 8.7557 8.7557 9.0511 9.0511 9.3822 9.3822 9.4272 9.4272 9.9441 9.9441 10.1656 10.1656 10.3734 10.3734 10.9077 10.9077 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 0.1162 0.1162 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8374 0.3588 ( 4484 PWs) bands (ev): -19.1049 -19.1049 -18.9391 -18.9391 -18.8433 -18.8433 -18.7837 -18.7837 -6.2838 -6.2838 -6.0343 -6.0343 -5.9007 -5.9007 -5.7023 -5.7023 -4.3399 -4.3399 -4.2656 -4.2656 -3.9625 -3.9625 -3.7968 -3.7968 -3.5685 -3.5685 -3.1213 -3.1213 -2.9314 -2.9314 -2.6736 -2.6736 8.6129 8.6129 8.7939 8.7939 8.9337 8.9337 9.3796 9.3796 9.7504 9.7504 9.9094 9.9094 10.3203 10.3203 10.4855 10.4855 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 0.1367 0.1367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8374 0.6279 ( 4479 PWs) bands (ev): -19.1180 -19.1180 -18.9391 -18.9391 -18.8265 -18.8265 -18.7862 -18.7862 -6.3045 -6.3045 -6.0410 -6.0410 -5.9053 -5.9053 -5.6834 -5.6834 -4.3556 -4.3556 -4.2684 -4.2684 -3.9625 -3.9625 -3.8084 -3.8084 -3.5251 -3.5251 -3.1044 -3.1044 -2.9075 -2.9075 -2.7104 -2.7104 8.5399 8.5399 8.6751 8.6751 8.9958 8.9958 9.2154 9.2154 9.9050 9.9050 10.1628 10.1628 10.2724 10.2724 10.7126 10.7126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8374-0.1794 ( 4494 PWs) bands (ev): -19.0581 -19.0581 -18.9390 -18.9390 -18.8963 -18.8963 -18.7808 -18.7808 -6.2289 -6.2289 -6.0030 -6.0030 -5.8824 -5.8824 -5.7665 -5.7665 -4.3471 -4.3471 -4.2057 -4.2057 -3.9604 -3.9604 -3.7860 -3.7860 -3.6593 -3.6593 -3.2383 -3.2383 -2.8631 -2.8631 -2.6509 -2.6509 8.7104 8.7104 8.9311 8.9311 9.1419 9.1419 9.2768 9.2768 9.6472 9.6472 9.9282 9.9282 10.0916 10.0916 10.3432 10.3432 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 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8374 0.0897 ( 4483 PWs) bands (ev): -19.0309 -19.0309 -18.9390 -18.9390 -18.9253 -18.9253 -18.7804 -18.7804 -6.2106 -6.2106 -5.9821 -5.9821 -5.8682 -5.8682 -5.8034 -5.8034 -4.3522 -4.3522 -4.1865 -4.1865 -3.9537 -3.9537 -3.7902 -3.7902 -3.6830 -3.6830 -3.2829 -3.2829 -2.8186 -2.8186 -2.6637 -2.6637 8.6164 8.6164 9.0643 9.0643 9.2086 9.2086 9.2526 9.2526 9.7150 9.7150 9.9190 9.9190 10.0084 10.0084 10.4520 10.4520 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3752-0.0897 ( 4490 PWs) bands (ev): -19.2353 -19.2353 -18.9877 -18.9877 -18.7636 -18.7636 -18.6892 -18.6892 -6.2867 -6.2867 -6.0753 -6.0753 -5.7693 -5.7693 -5.3429 -5.3429 -4.4932 -4.4932 -4.2986 -4.2986 -4.0104 -4.0104 -3.7724 -3.7724 -3.4403 -3.4403 -3.3017 -3.3017 -3.0049 -3.0049 -2.6424 -2.6424 8.1563 8.1563 8.3461 8.3461 8.6711 8.6711 8.9782 8.9782 9.1520 9.1520 9.9628 9.9628 10.1258 10.1258 10.4066 10.4068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3752 0.1794 ( 4490 PWs) bands (ev): -19.2176 -19.2176 -18.9878 -18.9878 -18.8069 -18.8069 -18.6654 -18.6654 -6.2617 -6.2617 -6.0665 -6.0665 -5.7708 -5.7708 -5.3739 -5.3739 -4.4905 -4.4905 -4.2459 -4.2459 -4.0063 -4.0063 -3.7734 -3.7734 -3.4550 -3.4550 -3.3102 -3.3102 -3.0160 -3.0160 -2.6785 -2.6785 8.1300 8.1300 8.4132 8.4132 8.6506 8.6506 9.0182 9.0182 9.1959 9.1959 9.7967 9.7967 10.1654 10.1654 10.2870 10.2870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3752-0.6279 ( 4497 PWs) bands (ev): -19.1155 -19.1155 -18.9932 -18.9932 -18.9488 -18.9488 -18.6274 -18.6274 -6.2207 -6.2207 -5.9424 -5.9424 -5.7574 -5.7574 -5.5367 -5.5367 -4.4567 -4.4567 -4.0998 -4.0998 -3.9463 -3.9463 -3.7796 -3.7796 -3.5055 -3.5055 -3.3996 -3.3996 -3.0032 -3.0032 -2.8381 -2.8381 7.8165 7.8165 8.7500 8.7500 8.8636 8.8636 9.1265 9.1265 9.2214 9.2214 9.4103 9.4103 10.2991 10.2991 10.4923 10.4923 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 0.9999 0.9999 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3752-0.3588 ( 4489 PWs) bands (ev): -19.1535 -19.1535 -18.9892 -18.9892 -18.9055 -18.9055 -18.6347 -18.6347 -6.2238 -6.2238 -5.9916 -5.9916 -5.7681 -5.7681 -5.4795 -5.4795 -4.4688 -4.4688 -4.1251 -4.1251 -3.9775 -3.9775 -3.7779 -3.7779 -3.4905 -3.4905 -3.3681 -3.3681 -3.0173 -3.0173 -2.7882 -2.7882 7.9111 7.9111 8.6409 8.6409 8.8419 8.8419 8.9982 8.9982 9.2880 9.2880 9.4756 9.4756 10.2788 10.2788 10.3859 10.3859 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 0.9925 0.9925 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1327-0.0000 ( 4492 PWs) bands (ev): -19.3080 -19.3080 -18.9742 -18.9742 -18.7177 -18.7177 -18.6765 -18.6765 -6.2266 -6.2266 -6.1143 -6.1143 -5.7574 -5.7574 -5.1555 -5.1555 -4.5182 -4.5182 -4.3591 -4.3591 -3.9697 -3.9697 -3.8416 -3.8416 -3.6402 -3.6402 -3.2018 -3.2018 -2.9664 -2.9664 -2.6010 -2.6010 7.8429 7.8429 8.0798 8.0798 8.6249 8.6249 8.7398 8.7398 9.4609 9.4609 9.5751 9.5751 9.8489 9.8489 10.4363 10.4363 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1327 0.2691 ( 4485 PWs) bands (ev): -19.2554 -19.2554 -18.9815 -18.9815 -18.8401 -18.8401 -18.6049 -18.6049 -6.2631 -6.2631 -5.9815 -5.9815 -5.7652 -5.7652 -5.2385 -5.2385 -4.5515 -4.5515 -4.1652 -4.1652 -3.9382 -3.9382 -3.8339 -3.8339 -3.6303 -3.6303 -3.2079 -3.2079 -3.0394 -3.0394 -2.7749 -2.7749 7.7970 7.7970 8.2675 8.2675 8.4403 8.4403 8.9085 8.9085 9.0094 9.0094 9.5460 9.5460 10.1231 10.1231 10.6632 10.6632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1327-0.5382 ( 4504 PWs) bands (ev): -19.1688 -19.1688 -19.0229 -19.0229 -18.9192 -18.9192 -18.5768 -18.5768 -6.2924 -6.2924 -5.8577 -5.8577 -5.7181 -5.7181 -5.3672 -5.3672 -4.5421 -4.5421 -4.0308 -4.0308 -3.8896 -3.8896 -3.8397 -3.8397 -3.4376 -3.4376 -3.3972 -3.3972 -3.1120 -3.1120 -2.9408 -2.9408 7.5551 7.5551 8.5486 8.5486 8.6081 8.6081 8.8179 8.8179 9.0628 9.0628 9.1735 9.1735 10.6344 10.6344 11.0244 11.0247 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1098 0.0897 ( 4477 PWs) bands (ev): -19.2843 -19.2843 -18.9280 -18.9280 -18.7590 -18.7590 -18.7000 -18.7000 -6.2645 -6.2645 -6.0980 -6.0980 -5.9091 -5.9091 -5.2307 -5.2307 -4.5719 -4.5719 -4.2757 -4.2757 -4.0410 -4.0410 -3.7126 -3.7126 -3.5251 -3.5251 -3.1890 -3.1890 -2.9980 -2.9980 -2.5977 -2.5977 7.9873 7.9873 8.2924 8.2924 8.6602 8.6602 9.0512 9.0512 9.5198 9.5198 9.8094 9.8094 10.1297 10.1297 10.2974 10.2974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1098 0.3588 ( 4497 PWs) bands (ev): -19.2157 -19.2157 -18.9667 -18.9667 -18.8426 -18.8426 -18.6535 -18.6535 -6.2326 -6.2326 -6.0570 -6.0570 -5.8231 -5.8231 -5.3651 -5.3651 -4.5056 -4.5056 -4.1726 -4.1726 -4.0363 -4.0363 -3.7621 -3.7621 -3.4843 -3.4843 -3.2666 -3.2666 -3.0568 -3.0568 -2.6905 -2.6905 8.1205 8.1205 8.5251 8.5251 8.5576 8.5576 8.8396 8.8396 9.5107 9.5107 9.7338 9.7338 10.2084 10.2085 10.2609 10.2613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1098-0.4485 ( 4485 PWs) bands (ev): -19.1889 -19.1889 -18.9896 -18.9896 -18.8546 -18.8546 -18.6472 -18.6472 -6.2364 -6.2364 -6.0391 -6.0391 -5.7723 -5.7723 -5.4211 -5.4211 -4.4816 -4.4816 -4.1795 -4.1795 -3.9979 -3.9979 -3.7758 -3.7758 -3.4731 -3.4731 -3.3330 -3.3330 -3.0228 -3.0228 -2.7300 -2.7300 8.0338 8.0338 8.5084 8.5084 8.7508 8.7508 8.9923 8.9923 9.2489 9.2489 9.6152 9.6152 10.2368 10.2368 10.2990 10.2990 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1098-0.1794 ( 4480 PWs) bands (ev): -19.2687 -19.2687 -18.9341 -18.9341 -18.7908 -18.7908 -18.6797 -18.6797 -6.2466 -6.2466 -6.0954 -6.0954 -5.8944 -5.8944 -5.2608 -5.2608 -4.5566 -4.5566 -4.2388 -4.2388 -4.0486 -4.0486 -3.7283 -3.7283 -3.5121 -3.5121 -3.1781 -3.1781 -3.0477 -3.0477 -2.6168 -2.6168 8.1226 8.1226 8.3236 8.3236 8.4962 8.4962 8.9839 8.9839 9.6869 9.6869 9.8581 9.8581 10.0591 10.0591 10.2053 10.2053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5285-0.2691 ( 4468 PWs) bands (ev): -18.9732 -18.9732 -18.9714 -18.9714 -18.8615 -18.8615 -18.8598 -18.8598 -6.2327 -6.2327 -6.2317 -6.2317 -5.8319 -5.8319 -5.8313 -5.8313 -4.2711 -4.2711 -4.2711 -4.2711 -3.9426 -3.9426 -3.9423 -3.9423 -3.2612 -3.2612 -3.2611 -3.2611 -2.7853 -2.7853 -2.7847 -2.7847 9.0236 9.0236 9.0239 9.0239 9.4357 9.4357 9.4364 9.4364 9.8068 9.8068 9.8075 9.8075 10.3372 10.3372 10.3376 10.3376 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 0.0026 0.0026 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5285-0.0000 ( 4498 PWs) bands (ev): -18.9804 -18.9804 -18.9635 -18.9635 -18.8622 -18.8622 -18.8598 -18.8598 -6.2984 -6.2984 -6.1120 -6.1120 -5.9610 -5.9610 -5.7548 -5.7548 -4.3775 -4.3775 -4.1552 -4.1552 -4.0079 -4.0079 -3.8669 -3.8669 -3.3491 -3.3491 -3.1862 -3.1862 -2.8352 -2.8352 -2.7425 -2.7425 8.8788 8.8788 8.9709 8.9709 9.1358 9.1358 9.6284 9.6284 9.9127 9.9127 10.0431 10.0431 10.3134 10.3134 11.0416 11.0416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2860-0.1794 ( 4489 PWs) bands (ev): -19.1266 -19.1266 -18.9257 -18.9257 -18.8333 -18.8333 -18.7837 -18.7837 -6.2656 -6.2656 -6.0903 -6.0903 -5.9915 -5.9915 -5.5760 -5.5760 -4.4105 -4.4105 -4.2807 -4.2807 -3.9358 -3.9358 -3.7360 -3.7360 -3.5266 -3.5266 -3.1154 -3.1154 -2.9618 -2.9618 -2.6867 -2.6867 8.6332 8.6332 8.8237 8.8237 9.0718 9.0718 9.5011 9.5011 9.6406 9.6406 9.6955 9.6955 10.1904 10.1904 10.2617 10.2617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2860 0.0897 ( 4483 PWs) bands (ev): -19.1385 -19.1385 -18.9250 -18.9250 -18.8184 -18.8184 -18.7861 -18.7861 -6.2884 -6.2884 -6.0758 -6.0758 -6.0193 -6.0193 -5.5483 -5.5483 -4.4441 -4.4441 -4.2784 -4.2784 -3.9315 -3.9315 -3.7204 -3.7204 -3.5044 -3.5044 -3.0995 -3.0995 -2.9365 -2.9365 -2.7264 -2.7264 8.5270 8.5270 8.7503 8.7503 9.1537 9.1537 9.3570 9.3570 9.7051 9.7051 9.8536 9.8536 10.2251 10.2251 10.4326 10.4326 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 0.4554 0.4554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2860-0.7175 ( 4480 PWs) bands (ev): -19.0865 -19.0865 -18.9306 -18.9306 -18.8744 -18.8744 -18.7812 -18.7812 -6.2297 -6.2297 -6.0553 -6.0553 -5.9372 -5.9372 -5.6743 -5.6743 -4.3553 -4.3553 -4.2414 -4.2414 -3.9595 -3.9595 -3.7724 -3.7724 -3.6007 -3.6007 -3.2046 -3.2046 -2.9083 -2.9083 -2.6482 -2.6482 8.8708 8.8708 8.9409 8.9409 9.0414 9.0414 9.1539 9.1539 9.7244 9.7244 9.7879 9.7879 9.9777 9.9777 10.3981 10.3981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2860-0.4485 ( 4490 PWs) bands (ev): -19.0664 -19.0664 -18.9366 -18.9366 -18.8900 -18.8900 -18.7808 -18.7808 -6.2282 -6.2282 -6.0182 -6.0182 -5.9060 -5.9060 -5.7328 -5.7328 -4.3489 -4.3489 -4.2141 -4.2141 -3.9635 -3.9635 -3.7824 -3.7824 -3.6411 -3.6411 -3.2301 -3.2301 -2.8763 -2.8763 -2.6486 -2.6486 8.7593 8.7593 8.9470 8.9470 9.1011 9.1011 9.2327 9.2327 9.6601 9.6601 9.9410 9.9410 9.9837 9.9837 10.3970 10.3970 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0435-0.0897 ( 4490 PWs) bands (ev): -19.2353 -19.2353 -18.9877 -18.9877 -18.7636 -18.7636 -18.6892 -18.6892 -6.2867 -6.2867 -6.0753 -6.0753 -5.7693 -5.7693 -5.3429 -5.3429 -4.4932 -4.4932 -4.2986 -4.2986 -4.0104 -4.0104 -3.7724 -3.7724 -3.4403 -3.4403 -3.3017 -3.3017 -3.0049 -3.0049 -2.6424 -2.6424 8.1563 8.1563 8.3461 8.3461 8.6711 8.6711 8.9782 8.9782 9.1520 9.1520 9.9628 9.9628 10.1258 10.1258 10.4068 10.4068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0435 0.1794 ( 4490 PWs) bands (ev): -19.2176 -19.2176 -18.9878 -18.9878 -18.8069 -18.8069 -18.6654 -18.6654 -6.2617 -6.2617 -6.0665 -6.0665 -5.7708 -5.7708 -5.3739 -5.3739 -4.4905 -4.4905 -4.2459 -4.2459 -4.0063 -4.0063 -3.7734 -3.7734 -3.4550 -3.4550 -3.3102 -3.3102 -3.0160 -3.0160 -2.6785 -2.6785 8.1300 8.1300 8.4132 8.4132 8.6506 8.6506 9.0182 9.0182 9.1959 9.1959 9.7967 9.7967 10.1654 10.1654 10.2870 10.2870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0435-0.6279 ( 4497 PWs) bands (ev): -19.1155 -19.1155 -18.9932 -18.9932 -18.9488 -18.9488 -18.6274 -18.6274 -6.2207 -6.2207 -5.9424 -5.9424 -5.7574 -5.7574 -5.5367 -5.5367 -4.4567 -4.4567 -4.0998 -4.0998 -3.9463 -3.9463 -3.7796 -3.7796 -3.5055 -3.5055 -3.3996 -3.3996 -3.0032 -3.0032 -2.8381 -2.8381 7.8165 7.8165 8.7500 8.7500 8.8636 8.8636 9.1265 9.1265 9.2214 9.2214 9.4103 9.4103 10.2991 10.2991 10.4923 10.4923 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 0.9999 0.9999 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0435-0.3588 ( 4489 PWs) bands (ev): -19.1535 -19.1535 -18.9892 -18.9892 -18.9055 -18.9055 -18.6347 -18.6347 -6.2238 -6.2238 -5.9916 -5.9916 -5.7681 -5.7681 -5.4795 -5.4795 -4.4688 -4.4688 -4.1251 -4.1251 -3.9775 -3.9775 -3.7779 -3.7779 -3.4905 -3.4905 -3.3681 -3.3681 -3.0173 -3.0173 -2.7882 -2.7882 7.9111 7.9111 8.6409 8.6409 8.8419 8.8419 8.9982 8.9982 9.2880 9.2880 9.4756 9.4756 10.2788 10.2788 10.3858 10.3859 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 0.9925 0.9925 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2561-0.5382 ( 4486 PWs) bands (ev): -19.2716 -19.2716 -19.0214 -19.0214 -18.7176 -18.7176 -18.6685 -18.6685 -6.1902 -6.1902 -6.1552 -6.1552 -5.6870 -5.6870 -5.2118 -5.2118 -4.4592 -4.4592 -4.4150 -4.4150 -3.9234 -3.9234 -3.8752 -3.8752 -3.4126 -3.4126 -3.2606 -3.2606 -3.1407 -3.1407 -2.6440 -2.6440 7.9001 7.9001 8.3194 8.3194 8.7033 8.7033 8.7333 8.7333 9.0552 9.0552 9.3128 9.3128 10.1664 10.1664 10.4995 10.4995 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 0.9555 0.9555 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2561-0.2691 ( 4496 PWs) bands (ev): -19.2123 -19.2123 -19.0212 -19.0212 -18.8577 -18.8577 -18.5935 -18.5935 -6.2723 -6.2723 -5.9578 -5.9578 -5.7071 -5.7071 -5.3029 -5.3029 -4.5404 -4.5404 -4.1421 -4.1421 -3.9061 -3.9061 -3.8496 -3.8496 -3.4275 -3.4275 -3.3520 -3.3520 -3.1174 -3.1174 -2.8337 -2.8337 7.6817 7.6817 8.5254 8.5254 8.6516 8.6516 8.7386 8.7386 9.0370 9.0370 9.1175 9.1175 10.4340 10.4340 10.8584 10.8584 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2561-1.0763 ( 4512 PWs) bands (ev): -19.0830 -19.0830 -19.0228 -19.0228 -19.0211 -19.0211 -18.5636 -18.5636 -6.3102 -6.3102 -5.7327 -5.7327 -5.7113 -5.7113 -5.4751 -5.4751 -4.5378 -4.5378 -3.9313 -3.9313 -3.8403 -3.8403 -3.8291 -3.8291 -3.4612 -3.4612 -3.4386 -3.4386 -3.1110 -3.1110 -3.0627 -3.0627 7.4317 7.4317 8.3851 8.3851 8.8123 8.8123 8.8907 8.8907 9.0086 9.0086 9.3382 9.3382 11.0633 11.0634 11.1317 11.1317 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 0.7693 0.7693 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3545 ev ! total energy = -250.89949054 Ry Harris-Foulkes estimate = -250.89949054 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.84757469 Ry hartree contribution = 35.67468300 Ry xc contribution = -81.71434420 Ry ewald contribution = -164.01203791 Ry smearing contrib. (-TS) = -0.00021674 Ry convergence has been achieved in 12 iterations Writing output data file Ba.save init_run : 2.24s CPU 2.34s WALL ( 1 calls) electrons : 105.53s CPU 107.15s WALL ( 1 calls) Called by init_run: wfcinit : 2.03s CPU 2.08s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 90.18s CPU 91.58s WALL ( 12 calls) sum_band : 14.48s CPU 14.66s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.79s CPU 0.81s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 1750 calls) cegterg : 85.71s CPU 86.83s WALL ( 840 calls) Called by sum_band: sum_band:bec : 3.60s CPU 3.66s WALL ( 840 calls) addusdens : 0.25s CPU 0.26s WALL ( 12 calls) Called by *egterg: h_psi : 57.13s CPU 57.93s WALL ( 3870 calls) s_psi : 3.14s CPU 3.07s WALL ( 3870 calls) g_psi : 0.12s CPU 0.11s WALL ( 2960 calls) cdiaghg : 19.92s CPU 20.11s WALL ( 3800 calls) cegterg:over : 2.24s CPU 2.27s WALL ( 2960 calls) cegterg:upda : 2.07s CPU 2.19s WALL ( 2960 calls) cegterg:last : 0.64s CPU 0.74s WALL ( 870 calls) cdiaghg:chol : 1.13s CPU 1.18s WALL ( 3800 calls) cdiaghg:inve : 0.68s CPU 0.71s WALL ( 3800 calls) cdiaghg:para : 1.21s CPU 1.16s WALL ( 7600 calls) Called by h_psi: h_psi:vloc : 49.89s CPU 50.65s WALL ( 3870 calls) h_psi:vnl : 7.11s CPU 7.14s WALL ( 3870 calls) add_vuspsi : 3.53s CPU 3.62s WALL ( 3870 calls) General routines calbec : 4.52s CPU 4.48s WALL ( 4710 calls) fft : 0.08s CPU 0.10s WALL ( 387 calls) ffts : 0.04s CPU 0.02s WALL ( 100 calls) fftw : 55.58s CPU 56.23s WALL ( 531912 calls) interpolate : 0.06s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 19.65s CPU 19.53s WALL ( 532399 calls) PWSCF : 1m51.76s CPU 1m55.55s WALL This run was terminated on: 14: 4:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=