Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:24 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 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 74 73 21 1926 1885 308 Max 75 74 22 1929 1897 312 Sum 2681 2645 789 69385 68073 11181 bravais-lattice index = 14 lattice parameter (alat) = 10.1997 a.u. unit-cell volume = 704.8664 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.199702 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.679401 celldm(5)= -0.290398 celldm(6)= -0.030201 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.030201 0.999544 0.000000 ) a(3) = ( -0.290398 -0.688485 0.664573 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.030215 0.468272 ) b(2) = ( 0.000000 1.000456 1.036455 ) b(3) = ( 0.000000 0.000000 1.504726 ) 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 123 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2149609), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4299218), wk = 0.0081633 k( 4) = ( 0.0000000 0.0000000 0.6448827), wk = 0.0081633 k( 5) = ( 0.0000000 0.1429223 0.1480649), wk = 0.0081633 k( 6) = ( 0.0000000 0.1429223 0.3630258), wk = 0.0081633 k( 7) = ( 0.0000000 0.1429223 0.5779867), wk = 0.0081633 k( 8) = ( 0.0000000 0.1429223 0.7929476), wk = 0.0081633 k( 9) = ( 0.0000000 0.1429223 -0.4968177), wk = 0.0081633 k( 10) = ( 0.0000000 0.1429223 -0.2818568), wk = 0.0081633 k( 11) = ( 0.0000000 0.1429223 -0.0668959), wk = 0.0081633 k( 12) = ( 0.0000000 0.2858447 0.2961299), wk = 0.0081633 k( 13) = ( 0.0000000 0.2858447 0.5110908), wk = 0.0081633 k( 14) = ( 0.0000000 0.2858447 0.7260517), wk = 0.0081633 k( 15) = ( 0.0000000 0.2858447 0.9410125), wk = 0.0081633 k( 16) = ( 0.0000000 0.2858447 -0.3487528), wk = 0.0081633 k( 17) = ( 0.0000000 0.2858447 -0.1337919), wk = 0.0081633 k( 18) = ( 0.0000000 0.2858447 0.0811690), wk = 0.0081633 k( 19) = ( 0.0000000 0.4287670 0.4441948), wk = 0.0081633 k( 20) = ( 0.0000000 0.4287670 0.6591557), wk = 0.0081633 k( 21) = ( 0.0000000 0.4287670 0.8741166), wk = 0.0081633 k( 22) = ( 0.0000000 0.4287670 1.0890775), wk = 0.0081633 k( 23) = ( 0.0000000 0.4287670 -0.2006878), wk = 0.0081633 k( 24) = ( 0.0000000 0.4287670 0.0142730), wk = 0.0081633 k( 25) = ( 0.0000000 0.4287670 0.2292339), wk = 0.0081633 k( 26) = ( 0.2000000 0.0060429 0.0936543), wk = 0.0081633 k( 27) = ( 0.2000000 0.0060429 0.3086152), wk = 0.0081633 k( 28) = ( 0.2000000 0.0060429 0.5235761), wk = 0.0081633 k( 29) = ( 0.2000000 0.0060429 0.7385370), wk = 0.0081633 k( 30) = ( 0.2000000 0.0060429 -0.5512283), wk = 0.0081633 k( 31) = ( 0.2000000 0.0060429 -0.3362674), wk = 0.0081633 k( 32) = ( 0.2000000 0.0060429 -0.1213066), wk = 0.0081633 k( 33) = ( 0.2000000 0.1489653 0.2417193), wk = 0.0081633 k( 34) = ( 0.2000000 0.1489653 0.4566802), wk = 0.0081633 k( 35) = ( 0.2000000 0.1489653 0.6716410), wk = 0.0081633 k( 36) = ( 0.2000000 0.1489653 0.8866019), wk = 0.0081633 k( 37) = ( 0.2000000 0.1489653 -0.4031634), wk = 0.0081633 k( 38) = ( 0.2000000 0.1489653 -0.1882025), wk = 0.0081633 k( 39) = ( 0.2000000 0.1489653 0.0267584), wk = 0.0081633 k( 40) = ( 0.2000000 0.2918876 0.3897842), wk = 0.0081633 k( 41) = ( 0.2000000 0.2918876 0.6047451), wk = 0.0081633 k( 42) = ( 0.2000000 0.2918876 0.8197060), wk = 0.0081633 k( 43) = ( 0.2000000 0.2918876 1.0346669), wk = 0.0081633 k( 44) = ( 0.2000000 0.2918876 -0.2550985), wk = 0.0081633 k( 45) = ( 0.2000000 0.2918876 -0.0401376), wk = 0.0081633 k( 46) = ( 0.2000000 0.2918876 0.1748233), wk = 0.0081633 k( 47) = ( 0.2000000 0.4348099 0.5378491), wk = 0.0081633 k( 48) = ( 0.2000000 0.4348099 0.7528100), wk = 0.0081633 k( 49) = ( 0.2000000 0.4348099 0.9677709), wk = 0.0081633 k( 50) = ( 0.2000000 0.4348099 1.1827318), wk = 0.0081633 k( 51) = ( 0.2000000 0.4348099 -0.1070335), wk = 0.0081633 k( 52) = ( 0.2000000 0.4348099 0.1079274), wk = 0.0081633 k( 53) = ( 0.2000000 0.4348099 0.3228883), wk = 0.0081633 k( 54) = ( 0.2000000 -0.4227241 -0.3505405), wk = 0.0081633 k( 55) = ( 0.2000000 -0.4227241 -0.1355796), wk = 0.0081633 k( 56) = ( 0.2000000 -0.4227241 0.0793813), wk = 0.0081633 k( 57) = ( 0.2000000 -0.4227241 0.2943422), wk = 0.0081633 k( 58) = ( 0.2000000 -0.4227241 -0.9954231), wk = 0.0081633 k( 59) = ( 0.2000000 -0.4227241 -0.7804623), wk = 0.0081633 k( 60) = ( 0.2000000 -0.4227241 -0.5655014), wk = 0.0081633 k( 61) = ( 0.2000000 -0.2798018 -0.2024756), wk = 0.0081633 k( 62) = ( 0.2000000 -0.2798018 0.0124853), wk = 0.0081633 k( 63) = ( 0.2000000 -0.2798018 0.2274462), wk = 0.0081633 k( 64) = ( 0.2000000 -0.2798018 0.4424071), wk = 0.0081633 k( 65) = ( 0.2000000 -0.2798018 -0.8473582), wk = 0.0081633 k( 66) = ( 0.2000000 -0.2798018 -0.6323973), wk = 0.0081633 k( 67) = ( 0.2000000 -0.2798018 -0.4174364), wk = 0.0081633 k( 68) = ( 0.2000000 -0.1368794 -0.0544106), wk = 0.0081633 k( 69) = ( 0.2000000 -0.1368794 0.1605503), wk = 0.0081633 k( 70) = ( 0.2000000 -0.1368794 0.3755112), wk = 0.0081633 k( 71) = ( 0.2000000 -0.1368794 0.5904720), wk = 0.0081633 k( 72) = ( 0.2000000 -0.1368794 -0.6992933), wk = 0.0081633 k( 73) = ( 0.2000000 -0.1368794 -0.4843324), wk = 0.0081633 k( 74) = ( 0.2000000 -0.1368794 -0.2693715), wk = 0.0081633 k( 75) = ( 0.4000000 0.0120858 0.1873087), wk = 0.0081633 k( 76) = ( 0.4000000 0.0120858 0.4022695), wk = 0.0081633 k( 77) = ( 0.4000000 0.0120858 0.6172304), wk = 0.0081633 k( 78) = ( 0.4000000 0.0120858 0.8321913), wk = 0.0081633 k( 79) = ( 0.4000000 0.0120858 -0.4575740), wk = 0.0081633 k( 80) = ( 0.4000000 0.0120858 -0.2426131), wk = 0.0081633 k( 81) = ( 0.4000000 0.0120858 -0.0276522), wk = 0.0081633 k( 82) = ( 0.4000000 0.1550082 0.3353736), wk = 0.0081633 k( 83) = ( 0.4000000 0.1550082 0.5503345), wk = 0.0081633 k( 84) = ( 0.4000000 0.1550082 0.7652954), wk = 0.0081633 k( 85) = ( 0.4000000 0.1550082 0.9802563), wk = 0.0081633 k( 86) = ( 0.4000000 0.1550082 -0.3095091), wk = 0.0081633 k( 87) = ( 0.4000000 0.1550082 -0.0945482), wk = 0.0081633 k( 88) = ( 0.4000000 0.1550082 0.1204127), wk = 0.0081633 k( 89) = ( 0.4000000 0.2979305 0.4834385), wk = 0.0081633 k( 90) = ( 0.4000000 0.2979305 0.6983994), wk = 0.0081633 k( 91) = ( 0.4000000 0.2979305 0.9133603), wk = 0.0081633 k( 92) = ( 0.4000000 0.2979305 1.1283212), wk = 0.0081633 k( 93) = ( 0.4000000 0.2979305 -0.1614441), wk = 0.0081633 k( 94) = ( 0.4000000 0.2979305 0.0535168), wk = 0.0081633 k( 95) = ( 0.4000000 0.2979305 0.2684776), wk = 0.0081633 k( 96) = ( 0.4000000 0.4408528 0.6315035), wk = 0.0081633 k( 97) = ( 0.4000000 0.4408528 0.8464644), wk = 0.0081633 k( 98) = ( 0.4000000 0.4408528 1.0614252), wk = 0.0081633 k( 99) = ( 0.4000000 0.4408528 1.2763861), wk = 0.0081633 k( 100) = ( 0.4000000 0.4408528 -0.0133792), wk = 0.0081633 k( 101) = ( 0.4000000 0.4408528 0.2015817), wk = 0.0081633 k( 102) = ( 0.4000000 0.4408528 0.4165426), wk = 0.0081633 k( 103) = ( 0.4000000 -0.4166812 -0.2568862), wk = 0.0081633 k( 104) = ( 0.4000000 -0.4166812 -0.0419253), wk = 0.0081633 k( 105) = ( 0.4000000 -0.4166812 0.1730356), wk = 0.0081633 k( 106) = ( 0.4000000 -0.4166812 0.3879965), wk = 0.0081633 k( 107) = ( 0.4000000 -0.4166812 -0.9017688), wk = 0.0081633 k( 108) = ( 0.4000000 -0.4166812 -0.6868079), wk = 0.0081633 k( 109) = ( 0.4000000 -0.4166812 -0.4718470), wk = 0.0081633 k( 110) = ( 0.4000000 -0.2737588 -0.1088212), wk = 0.0081633 k( 111) = ( 0.4000000 -0.2737588 0.1061397), wk = 0.0081633 k( 112) = ( 0.4000000 -0.2737588 0.3211005), wk = 0.0081633 k( 113) = ( 0.4000000 -0.2737588 0.5360614), wk = 0.0081633 k( 114) = ( 0.4000000 -0.2737588 -0.7537039), wk = 0.0081633 k( 115) = ( 0.4000000 -0.2737588 -0.5387430), wk = 0.0081633 k( 116) = ( 0.4000000 -0.2737588 -0.3237821), wk = 0.0081633 k( 117) = ( 0.4000000 -0.1308365 0.0392437), wk = 0.0081633 k( 118) = ( 0.4000000 -0.1308365 0.2542046), wk = 0.0081633 k( 119) = ( 0.4000000 -0.1308365 0.4691655), wk = 0.0081633 k( 120) = ( 0.4000000 -0.1308365 0.6841264), wk = 0.0081633 k( 121) = ( 0.4000000 -0.1308365 -0.6056389), wk = 0.0081633 k( 122) = ( 0.4000000 -0.1308365 -0.3906781), wk = 0.0081633 k( 123) = ( 0.4000000 -0.1308365 -0.1757172), wk = 0.0081633 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0081633 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0081633 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0081633 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0081633 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0081633 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0081633 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0081633 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0081633 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0081633 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0081633 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0081633 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0081633 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0081633 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0081633 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0081633 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0081633 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0081633 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0081633 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0081633 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0081633 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0081633 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0081633 k( 26) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0081633 k( 27) = ( 0.2000000 0.0000000 0.1428571), wk = 0.0081633 k( 28) = ( 0.2000000 0.0000000 0.2857143), wk = 0.0081633 k( 29) = ( 0.2000000 0.0000000 0.4285714), wk = 0.0081633 k( 30) = ( 0.2000000 0.0000000 -0.4285714), wk = 0.0081633 k( 31) = ( 0.2000000 0.0000000 -0.2857143), wk = 0.0081633 k( 32) = ( 0.2000000 0.0000000 -0.1428571), wk = 0.0081633 k( 33) = ( 0.2000000 0.1428571 -0.0000000), wk = 0.0081633 k( 34) = ( 0.2000000 0.1428571 0.1428571), wk = 0.0081633 k( 35) = ( 0.2000000 0.1428571 0.2857143), wk = 0.0081633 k( 36) = ( 0.2000000 0.1428571 0.4285714), wk = 0.0081633 k( 37) = ( 0.2000000 0.1428571 -0.4285714), wk = 0.0081633 k( 38) = ( 0.2000000 0.1428571 -0.2857143), wk = 0.0081633 k( 39) = ( 0.2000000 0.1428571 -0.1428571), wk = 0.0081633 k( 40) = ( 0.2000000 0.2857143 0.0000000), wk = 0.0081633 k( 41) = ( 0.2000000 0.2857143 0.1428571), wk = 0.0081633 k( 42) = ( 0.2000000 0.2857143 0.2857143), wk = 0.0081633 k( 43) = ( 0.2000000 0.2857143 0.4285714), wk = 0.0081633 k( 44) = ( 0.2000000 0.2857143 -0.4285714), wk = 0.0081633 k( 45) = ( 0.2000000 0.2857143 -0.2857143), wk = 0.0081633 k( 46) = ( 0.2000000 0.2857143 -0.1428571), wk = 0.0081633 k( 47) = ( 0.2000000 0.4285714 0.0000000), wk = 0.0081633 k( 48) = ( 0.2000000 0.4285714 0.1428571), wk = 0.0081633 k( 49) = ( 0.2000000 0.4285714 0.2857143), wk = 0.0081633 k( 50) = ( 0.2000000 0.4285714 0.4285714), wk = 0.0081633 k( 51) = ( 0.2000000 0.4285714 -0.4285714), wk = 0.0081633 k( 52) = ( 0.2000000 0.4285714 -0.2857143), wk = 0.0081633 k( 53) = ( 0.2000000 0.4285714 -0.1428571), wk = 0.0081633 k( 54) = ( 0.2000000 -0.4285714 0.0000000), wk = 0.0081633 k( 55) = ( 0.2000000 -0.4285714 0.1428571), wk = 0.0081633 k( 56) = ( 0.2000000 -0.4285714 0.2857143), wk = 0.0081633 k( 57) = ( 0.2000000 -0.4285714 0.4285714), wk = 0.0081633 k( 58) = ( 0.2000000 -0.4285714 -0.4285714), wk = 0.0081633 k( 59) = ( 0.2000000 -0.4285714 -0.2857143), wk = 0.0081633 k( 60) = ( 0.2000000 -0.4285714 -0.1428571), wk = 0.0081633 k( 61) = ( 0.2000000 -0.2857143 0.0000000), wk = 0.0081633 k( 62) = ( 0.2000000 -0.2857143 0.1428571), wk = 0.0081633 k( 63) = ( 0.2000000 -0.2857143 0.2857143), wk = 0.0081633 k( 64) = ( 0.2000000 -0.2857143 0.4285714), wk = 0.0081633 k( 65) = ( 0.2000000 -0.2857143 -0.4285714), wk = 0.0081633 k( 66) = ( 0.2000000 -0.2857143 -0.2857143), wk = 0.0081633 k( 67) = ( 0.2000000 -0.2857143 -0.1428571), wk = 0.0081633 k( 68) = ( 0.2000000 -0.1428571 0.0000000), wk = 0.0081633 k( 69) = ( 0.2000000 -0.1428571 0.1428571), wk = 0.0081633 k( 70) = ( 0.2000000 -0.1428571 0.2857143), wk = 0.0081633 k( 71) = ( 0.2000000 -0.1428571 0.4285714), wk = 0.0081633 k( 72) = ( 0.2000000 -0.1428571 -0.4285714), wk = 0.0081633 k( 73) = ( 0.2000000 -0.1428571 -0.2857143), wk = 0.0081633 k( 74) = ( 0.2000000 -0.1428571 -0.1428571), wk = 0.0081633 k( 75) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0081633 k( 76) = ( 0.4000000 0.0000000 0.1428571), wk = 0.0081633 k( 77) = ( 0.4000000 0.0000000 0.2857143), wk = 0.0081633 k( 78) = ( 0.4000000 0.0000000 0.4285714), wk = 0.0081633 k( 79) = ( 0.4000000 0.0000000 -0.4285714), wk = 0.0081633 k( 80) = ( 0.4000000 0.0000000 -0.2857143), wk = 0.0081633 k( 81) = ( 0.4000000 0.0000000 -0.1428571), wk = 0.0081633 k( 82) = ( 0.4000000 0.1428571 0.0000000), wk = 0.0081633 k( 83) = ( 0.4000000 0.1428571 0.1428571), wk = 0.0081633 k( 84) = ( 0.4000000 0.1428571 0.2857143), wk = 0.0081633 k( 85) = ( 0.4000000 0.1428571 0.4285714), wk = 0.0081633 k( 86) = ( 0.4000000 0.1428571 -0.4285714), wk = 0.0081633 k( 87) = ( 0.4000000 0.1428571 -0.2857143), wk = 0.0081633 k( 88) = ( 0.4000000 0.1428571 -0.1428571), wk = 0.0081633 k( 89) = ( 0.4000000 0.2857143 -0.0000000), wk = 0.0081633 k( 90) = ( 0.4000000 0.2857143 0.1428571), wk = 0.0081633 k( 91) = ( 0.4000000 0.2857143 0.2857143), wk = 0.0081633 k( 92) = ( 0.4000000 0.2857143 0.4285714), wk = 0.0081633 k( 93) = ( 0.4000000 0.2857143 -0.4285714), wk = 0.0081633 k( 94) = ( 0.4000000 0.2857143 -0.2857143), wk = 0.0081633 k( 95) = ( 0.4000000 0.2857143 -0.1428571), wk = 0.0081633 k( 96) = ( 0.4000000 0.4285714 -0.0000000), wk = 0.0081633 k( 97) = ( 0.4000000 0.4285714 0.1428571), wk = 0.0081633 k( 98) = ( 0.4000000 0.4285714 0.2857143), wk = 0.0081633 k( 99) = ( 0.4000000 0.4285714 0.4285714), wk = 0.0081633 k( 100) = ( 0.4000000 0.4285714 -0.4285714), wk = 0.0081633 k( 101) = ( 0.4000000 0.4285714 -0.2857143), wk = 0.0081633 k( 102) = ( 0.4000000 0.4285714 -0.1428571), wk = 0.0081633 k( 103) = ( 0.4000000 -0.4285714 -0.0000000), wk = 0.0081633 k( 104) = ( 0.4000000 -0.4285714 0.1428571), wk = 0.0081633 k( 105) = ( 0.4000000 -0.4285714 0.2857143), wk = 0.0081633 k( 106) = ( 0.4000000 -0.4285714 0.4285714), wk = 0.0081633 k( 107) = ( 0.4000000 -0.4285714 -0.4285714), wk = 0.0081633 k( 108) = ( 0.4000000 -0.4285714 -0.2857143), wk = 0.0081633 k( 109) = ( 0.4000000 -0.4285714 -0.1428571), wk = 0.0081633 k( 110) = ( 0.4000000 -0.2857143 0.0000000), wk = 0.0081633 k( 111) = ( 0.4000000 -0.2857143 0.1428571), wk = 0.0081633 k( 112) = ( 0.4000000 -0.2857143 0.2857143), wk = 0.0081633 k( 113) = ( 0.4000000 -0.2857143 0.4285714), wk = 0.0081633 k( 114) = ( 0.4000000 -0.2857143 -0.4285714), wk = 0.0081633 k( 115) = ( 0.4000000 -0.2857143 -0.2857143), wk = 0.0081633 k( 116) = ( 0.4000000 -0.2857143 -0.1428571), wk = 0.0081633 k( 117) = ( 0.4000000 -0.1428571 0.0000000), wk = 0.0081633 k( 118) = ( 0.4000000 -0.1428571 0.1428571), wk = 0.0081633 k( 119) = ( 0.4000000 -0.1428571 0.2857143), wk = 0.0081633 k( 120) = ( 0.4000000 -0.1428571 0.4285714), wk = 0.0081633 k( 121) = ( 0.4000000 -0.1428571 -0.4285714), wk = 0.0081633 k( 122) = ( 0.4000000 -0.1428571 -0.2857143), wk = 0.0081633 k( 123) = ( 0.4000000 -0.1428571 -0.1428571), wk = 0.0081633 Dense grid: 69385 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 68073 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 500, 38) NL pseudopotentials 0.58 Mb ( 250, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1927) G-vector shells 0.01 Mb ( 1687) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 500, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.18 Mb ( 152, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 29.92362, renormalised to 30.00000 Starting wfc are 36 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 5.8 secs per-process dynamical memory: 81.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 27.9 secs total energy = -143.27104998 Ry Harris-Foulkes estimate = -144.00693570 Ry estimated scf accuracy < 0.94993214 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 5.2 total cpu time spent up to now is 51.9 secs total energy = -142.86354048 Ry Harris-Foulkes estimate = -144.14723672 Ry estimated scf accuracy < 3.44819257 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 4.1 total cpu time spent up to now is 71.8 secs total energy = -143.68476250 Ry Harris-Foulkes estimate = -143.73256220 Ry estimated scf accuracy < 0.16080997 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 4.2 total cpu time spent up to now is 89.2 secs total energy = -143.67614526 Ry Harris-Foulkes estimate = -143.69569086 Ry estimated scf accuracy < 0.04684525 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 4.7 total cpu time spent up to now is 109.6 secs total energy = -143.69280594 Ry Harris-Foulkes estimate = -143.69301917 Ry estimated scf accuracy < 0.00362614 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 5.1 total cpu time spent up to now is 129.4 secs total energy = -143.69242646 Ry Harris-Foulkes estimate = -143.69311088 Ry estimated scf accuracy < 0.00188775 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-06, avg # of iterations = 2.8 total cpu time spent up to now is 146.1 secs total energy = -143.69273539 Ry Harris-Foulkes estimate = -143.69274991 Ry estimated scf accuracy < 0.00005100 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 5.0 total cpu time spent up to now is 173.0 secs total energy = -143.69279098 Ry Harris-Foulkes estimate = -143.69279465 Ry estimated scf accuracy < 0.00000762 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 3.3 total cpu time spent up to now is 191.5 secs total energy = -143.69279310 Ry Harris-Foulkes estimate = -143.69279274 Ry estimated scf accuracy < 0.00000051 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 4.1 total cpu time spent up to now is 214.2 secs total energy = -143.69279320 Ry Harris-Foulkes estimate = -143.69279342 Ry estimated scf accuracy < 0.00000055 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 1.0 total cpu time spent up to now is 228.6 secs total energy = -143.69279322 Ry Harris-Foulkes estimate = -143.69279325 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 4.2 total cpu time spent up to now is 249.7 secs total energy = -143.69279330 Ry Harris-Foulkes estimate = -143.69279331 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 1.0 total cpu time spent up to now is 264.2 secs total energy = -143.69279329 Ry Harris-Foulkes estimate = -143.69279330 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-11, avg # of iterations = 3.1 total cpu time spent up to now is 281.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8527 PWs) bands (ev): -14.1150 -14.1150 -13.1606 -13.1606 -12.4732 -12.4732 -7.5358 -7.5358 -2.7165 -2.7165 -1.7591 -1.7591 -1.5880 -1.5880 -0.8907 -0.8907 -0.3887 -0.3887 -0.0825 -0.0825 1.9751 1.9751 3.3516 3.3516 3.5054 3.5054 6.2420 6.2420 7.0096 7.0096 8.9870 8.9870 9.1825 9.1825 9.8868 9.8868 11.1850 11.1850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2150 ( 8554 PWs) bands (ev): -14.0348 -14.0348 -13.1816 -13.1816 -12.5353 -12.5353 -7.5322 -7.5322 -2.6939 -2.6939 -1.8563 -1.8563 -1.5482 -1.5482 -0.9809 -0.9809 -0.4451 -0.4451 -0.1906 -0.1906 1.9935 1.9935 3.4099 3.4099 3.6181 3.6181 6.2523 6.2523 6.8977 6.8977 9.0905 9.0905 9.8331 9.8331 10.1833 10.1833 11.4860 11.4860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4299 ( 8538 PWs) bands (ev): -13.8186 -13.8186 -13.2277 -13.2277 -12.7105 -12.7105 -7.5244 -7.5244 -2.7231 -2.7231 -2.1251 -2.1251 -1.6251 -1.6251 -0.8484 -0.8484 -0.7149 -0.7149 -0.1410 -0.1410 2.0318 2.0318 3.5547 3.5547 3.8079 3.8079 6.2768 6.2768 6.5830 6.5830 9.5152 9.5152 10.2395 10.2395 10.8779 10.8779 11.0552 11.0552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6449 ( 8497 PWs) bands (ev): -13.5614 -13.5614 -13.2637 -13.2637 -12.9344 -12.9344 -7.5185 -7.5185 -2.7882 -2.7882 -2.3999 -2.3999 -1.7924 -1.7924 -0.8614 -0.8614 -0.4768 -0.4768 -0.0572 -0.0572 2.0611 2.0611 3.7158 3.7158 3.8864 3.8864 6.2293 6.2293 6.2856 6.2856 9.7028 9.7028 10.1415 10.1415 10.2783 10.2783 11.5545 11.5545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1481 ( 8553 PWs) bands (ev): -14.0384 -14.0384 -13.1829 -13.1829 -12.5265 -12.5265 -7.5405 -7.5405 -2.6977 -2.6977 -1.8294 -1.8294 -1.5443 -1.5443 -1.0391 -1.0391 -0.4311 -0.4311 -0.1539 -0.1539 1.9794 1.9794 3.4294 3.4294 3.5909 3.5909 6.2381 6.2381 6.9100 6.9100 9.2432 9.2432 9.5936 9.5936 10.1940 10.1940 11.3862 11.3862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.3630 ( 8535 PWs) bands (ev): -13.8585 -13.8585 -13.2121 -13.2121 -12.6737 -12.6737 -7.5350 -7.5350 -2.7134 -2.7134 -2.0027 -2.0027 -1.5628 -1.5628 -1.1114 -1.1114 -0.6219 -0.6219 -0.2333 -0.2333 2.0017 2.0017 3.5820 3.5820 3.7875 3.7875 6.2400 6.2400 6.7163 6.7163 9.5563 9.5563 10.1739 10.1739 10.7091 10.7091 11.3941 11.3941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.5780 ( 8505 PWs) bands (ev): -13.6017 -13.6017 -13.2611 -13.2611 -12.8892 -12.8892 -7.5276 -7.5276 -2.7603 -2.7603 -2.2929 -2.2929 -1.7253 -1.7253 -0.8653 -0.8653 -0.6890 -0.6890 -0.1686 -0.1686 2.0403 2.0403 3.7481 3.7481 3.8759 3.8759 6.2589 6.2589 6.3965 6.3965 9.7192 9.7192 10.3020 10.3020 10.5565 10.5565 11.5700 11.5700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.7929 ( 8500 PWs) bands (ev): -13.5006 -13.5006 -13.2973 -13.2973 -12.9676 -12.9676 -7.5232 -7.5232 -2.7522 -2.7522 -2.4368 -2.4368 -1.7413 -1.7413 -0.9127 -0.9127 -0.4028 -0.4028 -0.1367 -0.1367 2.0651 2.0651 3.7670 3.7670 3.8669 3.8669 6.1759 6.1759 6.3131 6.3131 9.8549 9.8549 10.1437 10.1437 10.3847 10.3847 11.3128 11.3128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.4968 ( 8503 PWs) bands (ev): -13.7209 -13.7209 -13.2891 -13.2891 -12.7666 -12.7666 -7.5247 -7.5247 -2.6605 -2.6605 -2.2781 -2.2781 -1.5806 -1.5806 -0.8497 -0.8497 -0.5698 -0.5698 -0.1954 -0.1954 2.0677 2.0677 3.6290 3.6290 3.7895 3.7895 6.3275 6.3275 6.3905 6.3905 9.7156 9.7156 10.4324 10.4324 10.4759 10.4759 11.5723 11.5723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2819 ( 8529 PWs) bands (ev): -13.9543 -13.9543 -13.2447 -13.2447 -12.5768 -12.5768 -7.5319 -7.5319 -2.5976 -2.5976 -1.9778 -1.9778 -1.4422 -1.4422 -0.8463 -0.8463 -0.6178 -0.6178 -0.2854 -0.2854 2.0506 2.0506 3.4733 3.4733 3.6274 3.6274 6.3222 6.3222 6.7262 6.7262 9.2229 9.2229 10.2574 10.2574 10.7276 10.7276 11.1837 11.1837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0669 ( 8520 PWs) bands (ev): -14.0734 -14.0734 -13.1973 -13.1973 -12.4914 -12.4914 -7.5394 -7.5394 -2.6558 -2.6558 -1.8129 -1.8129 -1.5029 -1.5029 -0.8842 -0.8842 -0.4179 -0.4179 -0.2038 -0.2038 2.0136 2.0136 3.3879 3.3879 3.5075 3.5075 6.2820 6.2820 6.9132 6.9132 8.9616 8.9616 9.6275 9.6275 10.1444 10.1444 11.1861 11.1861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2858 0.2961 ( 8548 PWs) bands (ev): -13.8285 -13.8285 -13.2381 -13.2381 -12.6817 -12.6817 -7.5507 -7.5507 -2.6346 -2.6346 -2.0084 -2.0084 -1.4203 -1.4203 -1.2224 -1.2224 -0.6450 -0.6450 -0.3771 -0.3771 2.0380 2.0380 3.6615 3.6615 3.7546 3.7546 6.2340 6.2340 6.7217 6.7217 9.7201 9.7201 9.9677 9.9677 11.0105 11.0105 11.6909 11.6909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2858 0.5111 ( 8533 PWs) bands (ev): -13.6015 -13.6015 -13.2843 -13.2843 -12.8625 -12.8625 -7.5451 -7.5451 -2.6536 -2.6536 -2.2082 -2.2082 -1.5400 -1.5400 -0.9854 -0.9854 -0.8453 -0.8453 -0.4485 -0.4485 2.0643 2.0643 3.7814 3.7814 3.8990 3.8990 6.2191 6.2191 6.5649 6.5649 9.8757 9.8757 10.1845 10.1845 11.1804 11.1804 11.8270 11.8270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2858 0.7261 ( 8505 PWs) bands (ev): -13.4400 -13.4400 -13.3710 -13.3710 -12.9542 -12.9542 -7.5391 -7.5391 -2.6615 -2.6615 -2.3905 -2.3905 -1.5855 -1.5855 -1.0088 -1.0088 -0.5009 -0.5009 -0.3788 -0.3788 2.0744 2.0744 3.7694 3.7694 3.9152 3.9152 6.2008 6.2008 6.4026 6.4026 9.9604 9.9604 10.2875 10.2875 10.8886 10.8886 11.2658 11.2658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2858 0.9410 ( 8512 PWs) bands (ev): -13.6024 -13.6024 -13.3896 -13.3896 -12.7969 -12.7969 -7.5354 -7.5354 -2.5600 -2.5600 -2.3718 -2.3718 -1.4568 -1.4568 -0.9852 -0.9852 -0.4286 -0.4286 -0.3368 -0.3368 2.0747 2.0747 3.7178 3.7178 3.7669 3.7669 6.2739 6.2739 6.3812 6.3812 9.9910 9.9910 10.2348 10.2348 10.9975 10.9975 11.2934 11.2934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2858-0.3488 ( 8528 PWs) bands (ev): -13.8226 -13.8226 -13.3626 -13.3626 -12.6169 -12.6169 -7.5374 -7.5374 -2.4469 -2.4469 -2.1475 -2.1475 -1.2713 -1.2713 -0.8534 -0.8534 -0.6625 -0.6625 -0.4045 -0.4045 2.0719 2.0719 3.5667 3.5667 3.6338 3.6338 6.3941 6.3941 6.5246 6.5246 9.5803 9.5803 10.5030 10.5030 11.1283 11.1283 11.2514 11.2514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2858-0.1338 ( 8536 PWs) bands (ev): -13.9598 -13.9598 -13.3021 -13.3021 -12.5303 -12.5303 -7.5450 -7.5450 -2.5058 -2.5058 -1.9432 -1.9432 -1.2954 -1.2954 -0.8560 -0.8560 -0.5008 -0.5008 -0.4632 -0.4632 2.0661 2.0661 3.4445 3.4445 3.5488 3.5488 6.3681 6.3681 6.7076 6.7076 9.2773 9.2773 10.3248 10.3248 10.5884 10.5884 11.3393 11.3394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2858 0.0812 ( 8538 PWs) bands (ev): -13.9637 -13.9637 -13.2470 -13.2470 -12.5562 -12.5562 -7.5514 -7.5514 -2.6120 -2.6120 -1.9157 -1.9157 -1.4211 -1.4211 -0.9994 -0.9994 -0.5681 -0.5681 -0.2203 -0.2203 2.0377 2.0377 3.5088 3.5088 3.5686 3.5686 6.2917 6.2917 6.7620 6.7620 9.3761 9.3761 9.9556 9.9556 10.4789 10.4789 11.5245 11.5245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4288 0.4442 ( 8509 PWs) bands (ev): -13.5544 -13.5544 -13.3279 -13.3279 -12.8687 -12.8687 -7.5582 -7.5582 -2.5193 -2.5193 -2.2470 -2.2470 -1.3286 -1.3286 -1.0835 -1.0835 -0.8821 -0.8821 -0.7157 -0.7157 2.1068 2.1068 3.7702 3.7702 3.9548 3.9548 6.1880 6.1880 6.6335 6.6335 9.9884 9.9884 10.0651 10.0651 11.8367 11.8367 12.1282 12.1282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4288 0.6592 ( 8504 PWs) bands (ev): -13.4703 -13.4703 -13.3810 -13.3810 -12.9073 -12.9073 -7.5554 -7.5554 -2.5301 -2.5301 -2.3278 -2.3278 -1.3791 -1.3791 -1.0703 -1.0703 -0.7868 -0.7868 -0.6118 -0.6118 2.1057 2.1057 3.7575 3.7575 3.9664 3.9664 6.1949 6.1949 6.5540 6.5540 10.0164 10.0164 10.1523 10.1523 11.5135 11.5135 11.7416 11.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4288 0.8741 ( 8514 PWs) bands (ev): -13.6097 -13.6097 -13.3961 -13.3961 -12.7782 -12.7782 -7.5508 -7.5508 -2.5161 -2.5161 -2.3126 -2.3126 -1.2878 -1.2878 -1.1169 -1.1169 -0.6389 -0.6389 -0.3440 -0.3440 2.0903 2.0903 3.6893 3.6893 3.8098 3.8098 6.2784 6.2784 6.4487 6.4487 9.9413 9.9413 10.2167 10.2167 11.0207 11.0207 11.6767 11.6767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4288 1.0891 ( 8522 PWs) bands (ev): -13.7343 -13.7343 -13.4502 -13.4502 -12.6263 -12.6263 -7.5463 -7.5463 -2.3409 -2.3409 -2.2479 -2.2479 -1.1161 -1.1161 -0.9942 -0.9942 -0.6520 -0.6520 -0.4308 -0.4308 2.0760 2.0760 3.5679 3.5679 3.6701 3.6701 6.4104 6.4104 6.4557 6.4557 9.7712 9.7712 10.3983 10.3983 11.3016 11.3016 11.5853 11.5853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4288-0.2007 ( 8539 PWs) bands (ev): -13.8231 -13.8231 -13.4341 -13.4341 -12.5592 -12.5592 -7.5473 -7.5473 -2.3209 -2.3209 -2.1162 -2.1162 -1.0500 -1.0500 -0.8295 -0.8295 -0.7401 -0.7401 -0.5501 -0.5501 2.0734 2.0734 3.4722 3.4722 3.6187 3.6187 6.4323 6.4323 6.5481 6.5481 9.6468 9.6468 10.5471 10.5471 10.7777 10.7777 11.9200 11.9200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4288 0.0143 ( 8526 PWs) bands (ev): -13.8328 -13.8328 -13.3621 -13.3621 -12.6001 -12.6001 -7.5536 -7.5536 -2.4813 -2.4813 -2.0761 -2.0761 -1.2339 -1.2339 -0.9279 -0.9279 -0.7157 -0.7157 -0.3389 -0.3389 2.0807 2.0807 3.5421 3.5421 3.6317 3.6317 6.3677 6.3677 6.5630 6.5630 9.6403 9.6403 10.3159 10.3159 10.8191 10.8191 11.4613 11.4613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4288 0.2292 ( 8518 PWs) bands (ev): -13.7346 -13.7346 -13.3039 -13.3039 -12.7273 -12.7273 -7.5584 -7.5584 -2.5506 -2.5506 -2.1465 -2.1465 -1.3261 -1.3261 -1.0773 -1.0773 -0.8302 -0.8302 -0.3685 -0.3685 2.0851 2.0851 3.6953 3.6953 3.7731 3.7731 6.2622 6.2622 6.6002 6.6002 9.8085 9.8085 10.0641 10.0641 11.0819 11.0819 11.8252 11.8252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0060 0.0937 ( 8523 PWs) bands (ev): -14.0351 -14.0351 -13.2319 -13.2319 -12.5062 -12.5062 -7.5419 -7.5419 -2.6033 -2.6033 -1.8578 -1.8578 -1.4303 -1.4303 -0.8764 -0.8764 -0.4434 -0.4434 -0.3033 -0.3033 2.0386 2.0386 3.4139 3.4139 3.5156 3.5156 6.3146 6.3146 6.8353 6.8353 9.0516 9.0516 9.9008 9.9008 10.3533 10.3533 11.2046 11.2046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0060 0.3086 ( 8533 PWs) bands (ev): -13.9052 -13.9052 -13.2870 -13.2870 -12.5951 -12.5951 -7.5336 -7.5336 -2.5415 -2.5415 -2.0432 -2.0432 -1.3780 -1.3780 -0.7975 -0.7975 -0.6865 -0.6865 -0.3333 -0.3333 2.0646 2.0646 3.5144 3.5144 3.6273 3.6273 6.3541 6.3541 6.6395 6.6395 9.3578 9.3578 10.4341 10.4341 10.9546 10.9546 11.0587 11.0587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0060 0.5236 ( 8501 PWs) bands (ev): -13.6723 -13.6723 -13.3269 -13.3269 -12.7841 -12.7841 -7.5278 -7.5278 -2.6217 -2.6217 -2.3271 -2.3271 -1.5392 -1.5392 -0.9034 -0.9034 -0.4870 -0.4870 -0.2492 -0.2492 2.0713 2.0713 3.6766 3.6766 3.7722 3.7722 6.3231 6.3231 6.3540 6.3540 9.8396 9.8396 10.3395 10.3395 10.6340 10.6340 11.5348 11.5348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0060 0.7385 ( 8502 PWs) bands (ev): -13.4756 -13.4756 -13.3222 -13.3222 -12.9685 -12.9685 -7.5286 -7.5286 -2.7229 -2.7229 -2.4255 -2.4255 -1.6908 -1.6908 -0.9463 -0.9463 -0.4235 -0.4235 -0.2174 -0.2174 2.0648 2.0648 3.7810 3.7810 3.8731 3.8731 6.1843 6.1843 6.3382 6.3382 9.8996 9.8996 10.2406 10.2406 10.5209 10.5209 11.2590 11.2590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0060-0.5512 ( 8517 PWs) bands (ev): -13.6072 -13.6072 -13.2674 -13.2674 -12.8753 -12.8753 -7.5342 -7.5342 -2.7265 -2.7265 -2.2497 -2.2497 -1.6633 -1.6633 -0.8939 -0.8939 -0.7753 -0.7753 -0.2653 -0.2653 2.0431 2.0431 3.7694 3.7694 3.8756 3.8756 6.2451 6.2451 6.4694 6.4694 9.7739 9.7739 10.2961 10.2961 10.7670 10.7670 11.6027 11.6027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0060-0.3363 ( 8536 PWs) bands (ev): -13.8550 -13.8550 -13.2176 -13.2176 -12.6712 -12.6712 -7.5413 -7.5413 -2.6878 -2.6878 -1.9856 -1.9856 -1.5096 -1.5096 -1.1841 -1.1841 -0.6068 -0.6068 -0.3009 -0.3009 2.0094 2.0094 3.6115 3.6115 3.7740 3.7740 6.2330 6.2330 6.7351 6.7351 9.6201 9.6201 10.0760 10.0760 10.7924 10.7924 11.5710 11.5710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0060-0.1213 ( 8550 PWs) bands (ev): -14.0173 -14.0173 -13.2012 -13.2012 -12.5346 -12.5346 -7.5453 -7.5453 -2.6720 -2.6720 -1.8514 -1.8514 -1.5078 -1.5078 -1.0346 -1.0346 -0.4731 -0.4731 -0.1685 -0.1685 1.9978 1.9978 3.4572 3.4572 3.5788 3.5788 6.2529 6.2529 6.8658 6.8658 9.2888 9.2888 9.6852 9.6852 10.3049 10.3049 11.3941 11.3941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1490 0.2417 ( 8524 PWs) bands (ev): -13.9157 -13.9157 -13.2886 -13.2886 -12.5740 -12.5740 -7.5537 -7.5537 -2.5628 -2.5628 -1.9743 -1.9743 -1.3487 -1.3487 -0.9631 -0.9631 -0.6398 -0.6398 -0.2666 -0.2666 2.0616 2.0616 3.5314 3.5314 3.5826 3.5826 6.3231 6.3231 6.6802 6.6802 9.4731 9.4731 10.1472 10.1472 10.5752 10.5752 11.5621 11.5621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1490 0.4567 ( 8513 PWs) bands (ev): -13.7058 -13.7058 -13.3281 -13.3281 -12.7414 -12.7414 -7.5297 -7.5297 -2.5957 -2.5957 -2.2336 -2.2336 -1.4230 -1.4230 -0.9640 -0.9640 -0.6899 -0.6899 -0.3466 -0.3466 2.0810 2.0810 3.7029 3.7029 3.7505 3.7505 6.3131 6.3131 6.4510 6.4510 9.7529 9.7529 10.5199 10.5199 10.7206 10.7206 11.4577 11.4577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1490 0.6716 ( 8521 PWs) bands (ev): -13.4766 -13.4766 -13.3444 -13.3444 -12.9465 -12.9465 -7.5153 -7.5153 -2.7185 -2.7185 -2.4108 -2.4108 -1.5567 -1.5567 -1.0271 -1.0271 -0.4488 -0.4488 -0.3558 -0.3558 2.0905 2.0905 3.7512 3.7512 3.9026 3.9026 6.1837 6.1837 6.3500 6.3500 9.9729 9.9729 10.3366 10.3367 10.5999 10.5999 11.0442 11.0442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1490 0.8866 ( 8518 PWs) bands (ev): -13.5153 -13.5153 -13.3237 -13.3237 -12.9243 -12.9243 -7.5201 -7.5201 -2.7048 -2.7048 -2.3692 -2.3692 -1.5508 -1.5508 -1.0181 -1.0181 -0.5512 -0.5512 -0.3668 -0.3668 2.0870 2.0870 3.7561 3.7561 3.9009 3.9009 6.2191 6.2191 6.3721 6.3721 9.9200 9.9200 10.4696 10.4696 10.5314 10.5314 11.2361 11.2361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1490-0.4032 ( 8518 PWs) bands (ev): -13.7560 -13.7560 -13.2907 -13.2907 -12.7182 -12.7182 -7.5409 -7.5409 -2.6048 -2.6048 -2.1392 -2.1392 -1.4224 -1.4224 -0.9928 -0.9928 -0.7874 -0.7874 -0.3399 -0.3399 2.0724 2.0724 3.6946 3.6946 3.7470 3.7470 6.2793 6.2793 6.5661 6.5661 9.7149 9.7149 10.2715 10.2715 10.8753 10.8753 11.5763 11.5763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1490-0.1882 ( 8539 PWs) bands (ev): -13.9465 -13.9465 -13.2598 -13.2598 -12.5626 -12.5626 -7.5631 -7.5631 -2.5987 -2.5987 -1.9333 -1.9333 -1.3870 -1.3870 -1.0258 -1.0258 -0.5919 -0.5919 -0.1732 -0.1732 2.0405 2.0405 3.5189 3.5189 3.5656 3.5656 6.2947 6.2947 6.7387 6.7387 9.5049 9.5049 9.8408 9.8408 10.4510 10.4510 11.7124 11.7124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1490 0.0268 ( 8525 PWs) bands (ev): -14.0058 -14.0058 -13.2582 -13.2582 -12.5105 -12.5105 -7.5691 -7.5691 -2.6101 -2.6101 -1.8891 -1.8891 -1.3597 -1.3597 -0.9815 -0.9815 -0.4907 -0.4907 -0.0769 -0.0769 2.0265 2.0265 3.3827 3.3827 3.5257 3.5257 6.3145 6.3145 6.7712 6.7712 9.4023 9.4023 9.6385 9.6385 10.2081 10.2081 11.4692 11.4692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2919 0.3898 ( 8507 PWs) bands (ev): -13.6848 -13.6848 -13.3398 -13.3398 -12.7493 -12.7493 -7.5571 -7.5571 -2.5304 -2.5304 -2.2159 -2.2159 -1.2858 -1.2858 -1.0875 -1.0875 -0.7970 -0.7970 -0.3552 -0.3552 2.0927 2.0927 3.6895 3.6895 3.7951 3.7951 6.2743 6.2743 6.5337 6.5337 9.8536 9.8536 10.1405 10.1405 11.0269 11.0269 11.8525 11.8525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2919 0.6047 ( 8517 PWs) bands (ev): -13.4648 -13.4648 -13.3711 -13.3711 -12.9296 -12.9296 -7.5246 -7.5246 -2.6666 -2.6666 -2.3633 -2.3633 -1.3855 -1.3855 -1.1794 -1.1794 -0.5744 -0.5744 -0.4371 -0.4371 2.0967 2.0967 3.7333 3.7333 3.9448 3.9448 6.2026 6.2026 6.4068 6.4068 10.0909 10.0909 10.3362 10.3362 10.8052 10.8052 11.1023 11.1023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2919 0.8197 ( 8525 PWs) bands (ev): -13.4217 -13.4217 -13.4011 -13.4011 -12.9464 -12.9464 -7.5144 -7.5144 -2.7065 -2.7065 -2.3969 -2.3969 -1.3911 -1.3911 -1.1875 -1.1875 -0.4717 -0.4717 -0.4055 -0.4055 2.0981 2.0981 3.7253 3.7253 3.9388 3.9388 6.1788 6.1788 6.3671 6.3671 10.0730 10.0730 10.4368 10.4368 10.6659 10.6659 10.9088 10.9088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2919 1.0347 ( 8516 PWs) bands (ev): -13.6272 -13.6272 -13.3949 -13.3949 -12.7618 -12.7618 -7.5332 -7.5332 -2.5377 -2.5377 -2.3027 -2.3027 -1.2607 -1.2607 -1.1413 -1.1413 -0.6295 -0.6295 -0.3752 -0.3752 2.0889 2.0889 3.6941 3.6941 3.7941 3.7941 6.3026 6.3026 6.4121 6.4121 9.8875 9.8875 10.4471 10.4471 10.8742 10.8742 11.4768 11.4768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2919-0.2551 ( 8518 PWs) bands (ev): -13.8193 -13.8193 -13.3656 -13.3656 -12.6105 -12.6105 -7.5685 -7.5685 -2.4897 -2.4897 -2.0920 -2.0920 -1.2318 -1.2318 -0.9492 -0.9492 -0.6948 -0.6948 -0.2625 -0.2625 2.0829 2.0829 3.5220 3.5220 3.6496 3.6496 6.3643 6.3643 6.5539 6.5539 9.7131 9.7131 10.1199 10.1199 10.7362 10.7362 11.6567 11.6567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2919-0.0401 ( 8519 PWs) bands (ev): -13.9064 -13.9064 -13.3333 -13.3333 -12.5551 -12.5551 -7.5942 -7.5942 -2.5413 -2.5413 -2.0195 -2.0195 -1.2621 -1.2621 -0.9369 -0.9369 -0.5349 -0.5349 -0.0485 -0.0485 2.0588 2.0588 3.3528 3.3528 3.6079 3.6079 6.3745 6.3745 6.6166 6.6166 9.6997 9.6997 9.8588 9.8588 10.1311 10.1311 11.9076 11.9078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2919 0.1748 ( 8521 PWs) bands (ev): -13.8568 -13.8568 -13.3221 -13.3221 -12.6067 -12.6067 -7.5888 -7.5888 -2.5343 -2.5343 -2.0633 -2.0633 -1.3030 -1.3030 -0.9593 -0.9593 -0.6519 -0.6519 -0.1282 -0.1282 2.0697 2.0697 3.4889 3.4889 3.6440 3.6440 6.3357 6.3357 6.6163 6.6163 9.7379 9.7379 9.8636 9.8636 10.4725 10.4725 11.7932 11.7932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4348 0.5378 ( 8512 PWs) bands (ev): -13.4329 -13.4329 -13.4015 -13.4015 -12.9273 -12.9273 -7.5498 -7.5498 -2.5822 -2.5822 -2.3506 -2.3506 -1.4576 -1.4576 -1.0644 -1.0644 -0.6505 -0.6505 -0.5344 -0.5344 2.0937 2.0937 3.7580 3.7580 3.9531 3.9531 6.2014 6.2014 6.4937 6.4937 10.0076 10.0076 10.2143 10.2143 11.3535 11.3535 11.4158 11.4158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4348 0.7528 ( 8522 PWs) bands (ev): -13.5140 -13.5140 -13.3295 -13.3295 -12.9193 -12.9193 -7.5230 -7.5230 -2.6883 -2.6883 -2.3542 -2.3542 -1.5106 -1.5106 -1.0504 -1.0504 -0.5887 -0.5887 -0.3968 -0.3968 2.0889 2.0889 3.7512 3.7512 3.9138 3.9138 6.2199 6.2199 6.3946 6.3946 9.9511 9.9511 10.4447 10.4447 10.6155 10.6155 11.2697 11.2697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4348 0.9678 ( 8520 PWs) bands (ev): -13.6236 -13.6236 -13.3928 -13.3928 -12.7696 -12.7696 -7.5264 -7.5264 -2.5504 -2.5504 -2.3391 -2.3391 -1.3813 -1.3813 -1.0264 -1.0264 -0.5279 -0.5279 -0.3892 -0.3892 2.0834 2.0834 3.7078 3.7078 3.7739 3.7739 6.3120 6.3120 6.3727 6.3727 9.8926 9.8926 10.4899 10.4899 10.8699 10.8699 11.3046 11.3046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4348 1.1827 ( 8514 PWs) bands (ev): -13.7198 -13.7198 -13.4487 -13.4487 -12.6440 -12.6440 -7.5577 -7.5577 -2.3760 -2.3760 -2.2532 -2.2532 -1.1501 -1.1501 -1.0001 -1.0001 -0.5760 -0.5760 -0.3652 -0.3652 2.0767 2.0767 3.5628 3.5628 3.6769 3.6769 6.3991 6.3991 6.4502 6.4502 9.8052 9.8052 10.2012 10.2012 11.3654 11.3654 11.5831 11.5831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4348-0.1070 ( 8507 PWs) bands (ev): -13.7774 -13.7774 -13.4348 -13.4348 -12.6070 -12.6070 -7.5959 -7.5959 -2.4400 -2.4400 -2.1620 -2.1620 -1.2113 -1.2113 -0.8295 -0.8295 -0.5159 -0.5159 -0.1923 -0.1923 2.0844 2.0844 3.3964 3.3964 3.6664 3.6664 6.4422 6.4422 6.4732 6.4732 9.6447 9.6447 10.0173 10.0173 10.8147 10.8147 12.0333 12.0337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4348 0.1079 ( 8512 PWs) bands (ev): -13.7460 -13.7460 -13.3889 -13.3889 -12.6689 -12.6689 -7.6109 -7.6109 -2.4875 -2.4875 -2.2225 -2.2225 -1.2874 -1.2874 -0.8762 -0.8762 -0.5499 -0.5499 -0.1002 -0.1002 2.0876 2.0876 3.4725 3.4725 3.7074 3.7074 6.3692 6.3692 6.5064 6.5064 9.6684 9.6684 10.0618 10.0618 10.6713 10.6713 11.7771 11.7771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4348 0.3229 ( 8502 PWs) bands (ev): -13.6122 -13.6122 -13.3666 -13.3666 -12.8010 -12.8010 -7.5892 -7.5892 -2.4777 -2.4777 -2.3137 -2.3137 -1.3233 -1.3233 -1.0314 -1.0314 -0.6643 -0.6643 -0.3722 -0.3722 2.1015 2.1015 3.6796 3.6796 3.8321 3.8321 6.2652 6.2652 6.5394 6.5394 9.8201 9.8201 10.1038 10.1039 11.4305 11.4305 11.8837 11.8837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4227-0.3505 ( 8514 PWs) bands (ev): -13.6072 -13.6072 -13.2721 -13.2721 -12.8698 -12.8698 -7.5378 -7.5378 -2.7049 -2.7049 -2.2317 -2.2317 -1.6257 -1.6257 -0.9186 -0.9186 -0.8079 -0.8079 -0.3224 -0.3224 2.0482 2.0482 3.7765 3.7765 3.8802 3.8802 6.2368 6.2368 6.5040 6.5040 9.8066 9.8066 10.2674 10.2674 10.8933 10.8933 11.6616 11.6616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4227-0.1356 ( 8507 PWs) bands (ev): -13.7498 -13.7498 -13.2850 -13.2850 -12.7350 -12.7350 -7.5259 -7.5259 -2.6495 -2.6495 -2.2083 -2.2083 -1.5332 -1.5332 -0.8575 -0.8575 -0.6943 -0.6943 -0.2725 -0.2725 2.0675 2.0675 3.6502 3.6502 3.7679 3.7679 6.3084 6.3084 6.4771 6.4771 9.6587 9.6587 10.4390 10.4390 10.7222 10.7222 11.3164 11.3164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4227 0.0794 ( 8523 PWs) bands (ev): -13.8018 -13.8018 -13.3660 -13.3660 -12.6396 -12.6396 -7.5412 -7.5412 -2.4410 -2.4410 -2.1970 -2.1970 -1.2718 -1.2718 -0.9009 -0.9009 -0.5699 -0.5699 -0.3588 -0.3588 2.0674 2.0674 3.5738 3.5738 3.6443 3.6443 6.4094 6.4094 6.4824 6.4824 9.6176 9.6176 10.2807 10.2807 11.2786 11.2786 11.4876 11.4876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4227 0.2943 ( 8521 PWs) bands (ev): -13.7593 -13.7593 -13.4398 -13.4398 -12.6303 -12.6303 -7.5745 -7.5745 -2.3406 -2.3406 -2.2543 -2.2543 -1.1239 -1.1239 -0.9283 -0.9283 -0.4375 -0.4375 -0.3287 -0.3287 2.0686 2.0686 3.4870 3.4870 3.6522 3.6522 6.4340 6.4340 6.4770 6.4770 9.5679 9.5679 9.9451 9.9451 11.4526 11.4526 11.8271 11.8271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4227-0.9954 ( 8500 PWs) bands (ev): -13.6551 -13.6551 -13.4468 -13.4468 -12.7176 -12.7176 -7.6025 -7.6025 -2.4693 -2.4693 -2.3150 -2.3150 -1.2433 -1.2433 -0.9490 -0.9490 -0.3405 -0.3405 -0.1592 -0.1592 2.0777 2.0777 3.5256 3.5256 3.7104 3.7104 6.3423 6.3423 6.4637 6.4637 9.6288 9.6288 10.1165 10.1165 11.1386 11.1386 11.7204 11.7204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4227-0.7805 ( 8502 PWs) bands (ev): -13.5181 -13.5181 -13.4051 -13.4051 -12.8659 -12.8659 -7.6007 -7.6007 -2.5784 -2.5784 -2.3317 -2.3317 -1.3451 -1.3451 -1.0759 -1.0759 -0.3932 -0.3932 -0.3085 -0.3085 2.0800 2.0800 3.6875 3.6875 3.8246 3.8246 6.2789 6.2789 6.4639 6.4639 9.8084 9.8084 10.2051 10.2051 11.4615 11.4615 11.8435 11.8435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4227-0.5655 ( 8509 PWs) bands (ev): -13.4461 -13.4461 -13.3672 -13.3672 -12.9460 -12.9460 -7.5705 -7.5705 -2.6445 -2.6445 -2.2755 -2.2755 -1.4974 -1.4974 -1.0454 -1.0454 -0.7451 -0.7451 -0.3744 -0.3744 2.0654 2.0654 3.7872 3.7872 3.9308 3.9308 6.2318 6.2318 6.5093 6.5093 9.8611 9.8611 10.1598 10.1598 11.8234 11.8234 11.9816 11.9818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2798-0.2025 ( 8535 PWs) bands (ev): -13.8507 -13.8507 -13.2133 -13.2133 -12.6837 -12.6837 -7.5296 -7.5296 -2.7270 -2.7270 -2.0413 -2.0413 -1.6010 -1.6010 -1.0155 -1.0155 -0.6521 -0.6521 -0.1790 -0.1790 2.0066 2.0066 3.5609 3.5609 3.7989 3.7989 6.2521 6.2521 6.6766 6.6766 9.5137 9.5137 10.2255 10.2255 10.7576 10.7576 11.1895 11.1895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2798 0.0125 ( 8523 PWs) bands (ev): -13.9304 -13.9304 -13.2558 -13.2558 -12.5975 -12.5975 -7.5303 -7.5303 -2.5752 -2.5752 -2.0318 -2.0318 -1.4226 -1.4226 -0.7689 -0.7689 -0.6897 -0.6897 -0.2691 -0.2691 2.0572 2.0572 3.4791 3.4791 3.6469 3.6469 6.3456 6.3456 6.6726 6.6726 9.2466 9.2466 10.2879 10.2879 10.9715 10.9715 11.0641 11.0641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2798 0.2274 ( 8530 PWs) bands (ev): -13.8785 -13.8785 -13.3330 -13.3330 -12.6057 -12.6057 -7.5477 -7.5477 -2.4086 -2.4086 -2.1335 -2.1335 -1.1516 -1.1516 -0.9386 -0.9386 -0.5687 -0.5687 -0.3077 -0.3077 2.0613 2.0613 3.5071 3.5071 3.6055 3.6055 6.4433 6.4433 6.5590 6.5590 9.3112 9.3112 9.9508 9.9508 11.3524 11.3524 11.7068 11.7068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2798 0.4424 ( 8516 PWs) bands (ev): -13.7190 -13.7190 -13.3867 -13.3867 -12.7149 -12.7149 -7.5718 -7.5718 -2.4771 -2.4771 -2.2950 -2.2950 -1.2384 -1.2384 -1.0028 -1.0028 -0.3364 -0.3364 -0.1924 -0.1924 2.0583 2.0583 3.5987 3.5987 3.6565 3.6565 6.3564 6.3564 6.4515 6.4515 9.7352 9.7352 9.8513 9.8513 11.5375 11.5376 11.7563 11.7563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2798-0.8474 ( 8508 PWs) bands (ev): -13.5195 -13.5195 -13.3811 -13.3811 -12.8940 -12.8940 -7.5837 -7.5837 -2.6496 -2.6496 -2.3569 -2.3569 -1.4386 -1.4386 -1.0580 -1.0580 -0.3071 -0.3071 -0.1193 -0.1193 2.0460 2.0460 3.7203 3.7203 3.7756 3.7756 6.2557 6.2557 6.3935 6.3935 9.8199 9.8199 10.2385 10.2385 11.3285 11.3285 11.5273 11.5273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2798-0.6324 ( 8510 PWs) bands (ev): -13.4670 -13.4670 -13.3187 -13.3187 -12.9742 -12.9742 -7.5716 -7.5716 -2.7378 -2.7378 -2.2525 -2.2525 -1.5636 -1.5636 -1.0546 -1.0546 -0.7199 -0.7199 -0.1357 -0.1357 2.0205 2.0205 3.7940 3.7940 3.9023 3.9023 6.2867 6.2867 6.4197 6.4197 9.7808 9.7808 10.1923 10.1923 11.4820 11.4820 11.8464 11.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2798-0.4174 ( 8524 PWs) bands (ev): -13.6614 -13.6614 -13.2403 -13.2403 -12.8370 -12.8370 -7.5468 -7.5468 -2.7596 -2.7596 -2.1000 -2.1000 -1.6188 -1.6188 -1.0938 -1.0938 -0.8376 -0.8376 -0.1851 -0.1851 1.9886 1.9886 3.7479 3.7479 3.8967 3.8967 6.2427 6.2427 6.5845 6.5845 9.8471 9.8471 10.0298 10.0298 11.1533 11.1533 11.5921 11.5921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1369-0.0544 ( 8540 PWs) bands (ev): -14.0111 -14.0111 -13.1991 -13.1991 -12.5495 -12.5495 -7.5311 -7.5311 -2.6646 -2.6646 -1.8957 -1.8957 -1.5173 -1.5173 -0.9333 -0.9333 -0.5021 -0.5021 -0.2235 -0.2235 2.0170 2.0170 3.4258 3.4258 3.6242 3.6242 6.2761 6.2761 6.8433 6.8433 9.1008 9.1008 9.9965 9.9965 10.3479 10.3479 11.4780 11.4781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1369 0.1606 ( 8513 PWs) bands (ev): -13.9876 -13.9876 -13.2558 -13.2558 -12.5487 -12.5487 -7.5335 -7.5335 -2.5192 -2.5192 -1.9625 -1.9625 -1.3497 -1.3497 -0.7305 -0.7305 -0.6643 -0.6643 -0.3348 -0.3348 2.0572 2.0572 3.4453 3.4453 3.5710 3.5710 6.3735 6.3735 6.7441 6.7441 9.0235 9.0235 10.0970 10.0970 10.8560 10.8560 11.3050 11.3050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1369 0.3755 ( 8527 PWs) bands (ev): -13.8305 -13.8305 -13.3173 -13.3173 -12.6584 -12.6584 -7.5420 -7.5420 -2.5006 -2.5006 -2.1855 -2.1855 -1.3236 -1.3236 -0.8967 -0.8967 -0.5382 -0.5382 -0.2388 -0.2388 2.0615 2.0615 3.5460 3.5460 3.6614 3.6614 6.4079 6.4079 6.4925 6.4925 9.4974 9.4974 10.1125 10.1125 11.1264 11.1264 11.7710 11.7711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1369 0.5905 ( 8515 PWs) bands (ev): -13.5994 -13.5994 -13.3387 -13.3387 -12.8538 -12.8538 -7.5517 -7.5517 -2.6438 -2.6438 -2.3744 -2.3744 -1.5449 -1.5449 -0.9689 -0.9689 -0.3322 -0.3322 -0.1115 -0.1115 2.0500 2.0500 3.6930 3.6930 3.7783 3.7783 6.2424 6.2424 6.3702 6.3702 9.9292 9.9292 10.1079 10.1079 10.9444 10.9444 11.4348 11.4348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1369-0.6993 ( 8514 PWs) bands (ev): -13.4741 -13.4741 -13.3049 -13.3049 -12.9839 -12.9839 -7.5534 -7.5534 -2.7473 -2.7473 -2.3417 -2.3417 -1.6839 -1.6839 -0.9861 -0.9861 -0.5448 -0.5448 -0.0907 -0.0907 2.0229 2.0229 3.7845 3.7845 3.8858 3.8858 6.2729 6.2729 6.3302 6.3302 9.7524 9.7524 10.2873 10.2873 10.9381 10.9381 11.5968 11.5969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1369-0.4843 ( 8521 PWs) bands (ev): -13.6613 -13.6613 -13.2386 -13.2386 -12.8392 -12.8392 -7.5452 -7.5452 -2.7687 -2.7687 -2.1087 -2.1087 -1.6430 -1.6430 -1.0625 -1.0625 -0.8375 -0.8375 -0.1566 -0.1566 1.9846 1.9846 3.7412 3.7412 3.8978 3.8978 6.2468 6.2468 6.5698 6.5698 9.8090 9.8090 10.0732 10.0732 11.0970 11.0970 11.5097 11.5097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1369-0.2694 ( 8553 PWs) bands (ev): -13.8892 -13.8892 -13.1913 -13.1913 -12.6558 -12.6558 -7.5355 -7.5355 -2.7433 -2.7433 -1.9423 -1.9423 -1.5574 -1.5574 -1.2284 -1.2284 -0.5591 -0.5591 -0.2007 -0.2007 1.9635 1.9635 3.5534 3.5534 3.7993 3.7993 6.2206 6.2206 6.7810 6.7810 9.5583 9.5583 10.0904 10.0904 10.5702 10.5702 11.5825 11.5825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0121 0.1873 ( 8530 PWs) bands (ev): -13.8468 -13.8468 -13.4109 -13.4109 -12.5554 -12.5554 -7.5471 -7.5471 -2.3583 -2.3583 -2.0801 -2.0801 -1.0982 -1.0982 -0.8242 -0.8242 -0.7024 -0.7024 -0.5392 -0.5392 2.0744 2.0744 3.4682 3.4682 3.6082 3.6082 6.4240 6.4240 6.5696 6.5696 9.5941 9.5941 10.5515 10.5515 10.7464 10.7464 11.7543 11.7543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0121 0.4023 ( 8524 PWs) bands (ev): -13.7379 -13.7379 -13.4457 -13.4457 -12.6274 -12.6274 -7.5444 -7.5444 -2.3317 -2.3317 -2.2607 -2.2607 -1.1361 -1.1361 -0.9769 -0.9769 -0.6376 -0.6376 -0.4397 -0.4397 2.0742 2.0742 3.5727 3.5727 3.6665 3.6665 6.4140 6.4140 6.4529 6.4529 9.7603 9.7603 10.4134 10.4134 11.2955 11.2955 11.7056 11.7057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0121 0.6172 ( 8521 PWs) bands (ev): -13.5899 -13.5899 -13.4109 -13.4109 -12.7855 -12.7855 -7.5479 -7.5479 -2.5163 -2.5163 -2.3385 -2.3385 -1.3187 -1.3187 -1.0967 -1.0967 -0.5835 -0.5835 -0.3435 -0.3435 2.0871 2.0871 3.6930 3.6930 3.8076 3.8076 6.2751 6.2751 6.4290 6.4290 9.9699 9.9699 10.2251 10.2251 11.0481 11.0481 11.5609 11.5610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0121 0.8322 ( 8511 PWs) bands (ev): -13.4513 -13.4513 -13.3917 -13.3917 -12.9173 -12.9173 -7.5528 -7.5528 -2.5550 -2.5550 -2.3389 -2.3389 -1.4161 -1.4161 -1.0722 -1.0722 -0.7175 -0.7175 -0.5749 -0.5749 2.1001 2.1001 3.7571 3.7571 3.9611 3.9611 6.1984 6.1984 6.5248 6.5248 10.0149 10.0149 10.1821 10.1821 11.4362 11.4362 11.5722 11.5722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0121-0.4576 ( 8516 PWs) bands (ev): -13.5674 -13.5674 -13.3181 -13.3181 -12.8645 -12.8645 -7.5566 -7.5566 -2.5416 -2.5416 -2.2292 -2.2292 -1.3584 -1.3584 -1.0872 -1.0872 -0.8647 -0.8647 -0.6886 -0.6886 2.1007 2.1007 3.7733 3.7733 3.9458 3.9458 6.1912 6.1912 6.6317 6.6317 9.9812 9.9812 10.0636 10.0636 11.7740 11.7740 12.0762 12.0762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0121-0.2426 ( 8525 PWs) bands (ev): -13.7575 -13.7575 -13.2877 -13.2877 -12.7164 -12.7164 -7.5581 -7.5581 -2.5641 -2.5641 -2.1130 -2.1130 -1.3447 -1.3447 -1.1054 -1.1054 -0.8055 -0.8055 -0.3756 -0.3756 2.0784 2.0784 3.6973 3.6973 3.7616 3.7616 6.2552 6.2552 6.6318 6.6318 9.7916 9.7916 10.0265 10.0265 11.1079 11.1079 11.7858 11.7858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0121-0.0277 ( 8522 PWs) bands (ev): -13.8611 -13.8611 -13.3367 -13.3367 -12.5919 -12.5919 -7.5541 -7.5541 -2.5092 -2.5092 -2.0409 -2.0409 -1.2719 -1.2719 -0.9321 -0.9321 -0.6997 -0.6997 -0.3154 -0.3154 2.0769 2.0769 3.5389 3.5389 3.6152 3.6152 6.3538 6.3538 6.5996 6.5996 9.5860 9.5860 10.2806 10.2806 10.7156 10.7156 11.4952 11.4952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1550 0.3354 ( 8515 PWs) bands (ev): -13.7412 -13.7412 -13.4447 -13.4447 -12.6236 -12.6236 -7.5482 -7.5482 -2.3660 -2.3660 -2.2180 -2.2180 -1.1155 -1.1155 -0.9936 -0.9936 -0.6706 -0.6706 -0.4174 -0.4174 2.0782 2.0782 3.5623 3.5623 3.6699 3.6699 6.4052 6.4052 6.4652 6.4652 9.7690 9.7690 10.3838 10.3838 11.2832 11.2832 11.4640 11.4641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1550 0.5503 ( 8521 PWs) bands (ev): -13.6098 -13.6098 -13.4116 -13.4116 -12.7649 -12.7649 -7.5266 -7.5266 -2.5338 -2.5338 -2.3347 -2.3347 -1.2804 -1.2804 -1.1233 -1.1233 -0.5647 -0.5647 -0.4019 -0.4019 2.0870 2.0870 3.6975 3.6975 3.7914 3.7914 6.3097 6.3097 6.3809 6.3809 9.8963 9.8963 10.5531 10.5531 10.8749 10.8749 11.3004 11.3004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1550 0.7653 ( 8517 PWs) bands (ev): -13.4863 -13.4863 -13.3565 -13.3565 -12.9209 -12.9209 -7.5277 -7.5277 -2.6559 -2.6559 -2.3476 -2.3476 -1.4027 -1.4027 -1.1522 -1.1522 -0.6185 -0.6185 -0.4466 -0.4466 2.0958 2.0958 3.7386 3.7386 3.9422 3.9422 6.2094 6.2094 6.4248 6.4248 10.0557 10.0557 10.3425 10.3425 10.8093 10.8093 11.2280 11.2280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1550 0.9803 ( 8513 PWs) bands (ev): -13.4799 -13.4799 -13.3732 -13.3732 -12.9059 -12.9059 -7.5506 -7.5506 -2.5477 -2.5477 -2.3240 -2.3240 -1.3677 -1.3677 -1.1001 -1.1001 -0.7808 -0.7808 -0.5817 -0.5817 2.1048 2.1048 3.7531 3.7531 3.9646 3.9646 6.1967 6.1967 6.5392 6.5392 10.0471 10.0471 10.1607 10.1607 11.3658 11.3659 11.6488 11.6488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1550-0.3095 ( 8522 PWs) bands (ev): -13.6745 -13.6745 -13.3344 -13.3344 -12.7635 -12.7635 -7.5804 -7.5804 -2.4823 -2.4823 -2.2394 -2.2394 -1.3100 -1.3100 -1.0156 -1.0156 -0.8206 -0.8206 -0.3875 -0.3875 2.1018 2.1018 3.6826 3.6826 3.8172 3.8172 6.2575 6.2575 6.5892 6.5892 9.8330 9.8330 10.0190 10.0190 11.4146 11.4146 11.7968 11.7968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1550-0.0945 ( 8516 PWs) bands (ev): -13.8072 -13.8072 -13.3576 -13.3576 -12.6299 -12.6299 -7.5937 -7.5937 -2.5049 -2.5049 -2.1295 -2.1295 -1.2765 -1.2765 -0.9183 -0.9183 -0.6455 -0.6455 -0.1420 -0.1420 2.0818 2.0818 3.4871 3.4871 3.6732 3.6732 6.3570 6.3570 6.5559 6.5559 9.7429 9.7429 9.9620 9.9620 10.5839 10.5839 11.7900 11.7900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1550 0.1204 ( 8515 PWs) bands (ev): -13.8258 -13.8258 -13.4119 -13.4119 -12.5746 -12.5746 -7.5785 -7.5785 -2.4402 -2.4402 -2.0871 -2.0871 -1.1746 -1.1746 -0.8717 -0.8717 -0.5870 -0.5870 -0.2916 -0.2916 2.0829 2.0829 3.4105 3.4105 3.6364 3.6364 6.4229 6.4229 6.5285 6.5285 9.7436 9.7436 10.0073 10.0073 10.7381 10.7381 11.9140 11.9140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2979 0.4834 ( 8512 PWs) bands (ev): -13.5853 -13.5853 -13.4070 -13.4070 -12.7970 -12.7970 -7.5384 -7.5384 -2.5424 -2.5424 -2.3753 -2.3753 -1.4244 -1.4244 -1.0134 -1.0134 -0.4467 -0.4467 -0.3474 -0.3474 2.0770 2.0770 3.7127 3.7127 3.7795 3.7795 6.2687 6.2687 6.3908 6.3908 10.0104 10.0104 10.2239 10.2239 11.1296 11.1296 11.2245 11.2245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2979 0.6984 ( 8517 PWs) bands (ev): -13.4957 -13.4957 -13.3284 -13.3284 -12.9421 -12.9421 -7.5157 -7.5157 -2.7238 -2.7238 -2.4075 -2.4075 -1.5917 -1.5917 -0.9937 -0.9937 -0.4626 -0.4626 -0.3301 -0.3301 2.0876 2.0876 3.7599 3.7599 3.8891 3.8891 6.1938 6.1938 6.3442 6.3442 9.9229 9.9229 10.3369 10.3369 10.5536 10.5536 11.1201 11.1201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2979 0.9134 ( 8502 PWs) bands (ev): -13.4357 -13.4357 -13.3783 -13.3783 -12.9521 -12.9521 -7.5338 -7.5338 -2.6646 -2.6646 -2.3975 -2.3975 -1.5668 -1.5668 -1.0217 -1.0217 -0.4836 -0.4836 -0.3997 -0.3997 2.0802 2.0802 3.7614 3.7614 3.9197 3.9197 6.1939 6.1939 6.3956 6.3956 10.0158 10.0158 10.2720 10.2720 10.8372 10.8372 11.1724 11.1724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2979 1.1283 ( 8512 PWs) bands (ev): -13.5629 -13.5629 -13.3998 -13.3998 -12.8235 -12.8235 -7.5812 -7.5812 -2.5133 -2.5133 -2.3507 -2.3507 -1.3381 -1.3381 -1.0764 -1.0764 -0.5116 -0.5116 -0.3318 -0.3318 2.0883 2.0883 3.6878 3.6878 3.8232 3.8232 6.2670 6.2670 6.4724 6.4724 9.8650 9.8650 10.1708 10.1708 11.2406 11.2406 11.9574 11.9574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2979-0.1614 ( 8498 PWs) bands (ev): -13.7055 -13.7055 -13.4051 -13.4051 -12.6984 -12.6984 -7.6239 -7.6239 -2.4873 -2.4873 -2.2783 -2.2783 -1.3029 -1.3029 -0.8541 -0.8541 -0.4575 -0.4575 -0.0664 -0.0664 2.0894 2.0894 3.4607 3.4607 3.7261 3.7261 6.3689 6.3689 6.4880 6.4880 9.5970 9.5970 10.1291 10.1291 10.7330 10.7330 11.7393 11.7394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2979 0.0535 ( 8508 PWs) bands (ev): -13.7503 -13.7503 -13.4286 -13.4286 -12.6422 -12.6422 -7.6266 -7.6266 -2.4741 -2.4741 -2.2309 -2.2309 -1.2830 -1.2830 -0.7732 -0.7732 -0.4205 -0.4205 0.0093 0.0093 2.0843 2.0843 3.3374 3.3374 3.6989 3.6989 6.4327 6.4327 6.4623 6.4623 9.4551 9.4551 10.1061 10.1061 10.6098 10.6098 11.8251 11.8251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2979 0.2685 ( 8514 PWs) bands (ev): -13.6934 -13.6934 -13.4418 -13.4418 -12.6791 -12.6791 -7.5871 -7.5871 -2.4406 -2.4406 -2.2699 -2.2699 -1.2146 -1.2146 -0.9630 -0.9630 -0.4740 -0.4740 -0.2205 -0.2205 2.0819 2.0819 3.5301 3.5301 3.6995 3.6995 6.3700 6.3700 6.4595 6.4595 9.7389 9.7389 10.0904 10.0904 11.0847 11.0847 11.7855 11.7855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4409 0.6315 ( 8507 PWs) bands (ev): -13.4880 -13.4880 -13.3089 -13.3089 -12.9691 -12.9691 -7.5257 -7.5257 -2.7387 -2.7387 -2.4328 -2.4328 -1.7181 -1.7181 -0.9285 -0.9285 -0.4098 -0.4098 -0.1737 -0.1737 2.0645 2.0645 3.7769 3.7769 3.8669 3.8669 6.1788 6.1788 6.3242 6.3242 9.8787 9.8787 10.1925 10.1925 10.4435 10.4435 11.2808 11.2808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4409 0.8465 ( 8499 PWs) bands (ev): -13.5042 -13.5042 -13.2998 -13.2998 -12.9614 -12.9614 -7.5203 -7.5203 -2.7499 -2.7499 -2.4367 -2.4367 -1.7269 -1.7269 -0.9135 -0.9135 -0.4073 -0.4073 -0.1668 -0.1668 2.0710 2.0710 3.7704 3.7704 3.8628 3.8628 6.1759 6.1759 6.3159 6.3159 9.8647 9.8647 10.1398 10.1398 10.4032 10.4032 11.2825 11.2825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4409 1.0614 ( 8515 PWs) bands (ev): -13.5573 -13.5573 -13.3834 -13.3834 -12.8520 -12.8520 -7.5612 -7.5612 -2.6025 -2.6025 -2.3807 -2.3807 -1.4785 -1.4785 -1.0130 -1.0130 -0.3252 -0.3252 -0.2098 -0.2098 2.0575 2.0575 3.7235 3.7235 3.7687 3.7687 6.2428 6.2428 6.3922 6.3922 9.9335 9.9335 10.1609 10.1609 11.2599 11.2599 11.3181 11.3181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4409 1.2764 ( 8500 PWs) bands (ev): -13.6228 -13.6228 -13.4494 -13.4494 -12.7500 -12.7500 -7.6210 -7.6210 -2.5073 -2.5073 -2.3354 -2.3354 -1.2745 -1.2745 -0.9119 -0.9119 -0.2537 -0.2537 -0.0915 -0.0915 2.0779 2.0779 3.5025 3.5025 3.7264 3.7264 6.3259 6.3259 6.4718 6.4718 9.5322 9.5322 10.1654 10.1654 11.1100 11.1100 11.5276 11.5277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4409-0.0134 ( 8515 PWs) bands (ev): -13.6544 -13.6544 -13.4667 -13.4667 -12.7120 -12.7120 -7.6542 -7.6542 -2.4600 -2.4600 -2.3659 -2.3659 -1.3290 -1.3290 -0.7165 -0.7165 -0.2301 -0.2301 0.1204 0.1204 2.0900 2.0900 3.3075 3.3075 3.7434 3.7434 6.3585 6.3585 6.5009 6.5009 9.2160 9.2160 10.2287 10.2287 10.7993 10.7993 11.3443 11.3443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4409 0.2016 ( 8502 PWs) bands (ev): -13.6138 -13.6138 -13.4493 -13.4493 -12.7585 -12.7585 -7.6321 -7.6321 -2.5188 -2.5188 -2.3409 -2.3409 -1.2954 -1.2954 -0.8778 -0.8778 -0.2425 -0.2425 -0.0572 -0.0572 2.0823 2.0823 3.4781 3.4781 3.7383 3.7383 6.3303 6.3303 6.4748 6.4748 9.4997 9.4997 10.2030 10.2030 11.0393 11.0393 11.4801 11.4801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4409 0.4165 ( 8507 PWs) bands (ev): -13.5308 -13.5308 -13.3966 -13.3966 -12.8657 -12.8657 -7.5740 -7.5740 -2.6054 -2.6054 -2.3713 -2.3713 -1.4399 -1.4399 -1.0450 -1.0450 -0.3193 -0.3193 -0.2124 -0.2124 2.0579 2.0579 3.7178 3.7178 3.7814 3.7814 6.2499 6.2499 6.4037 6.4037 9.8739 9.8739 10.2093 10.2093 11.2777 11.2777 11.5386 11.5388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4167-0.2569 ( 8506 PWs) bands (ev): -13.5719 -13.5719 -13.2611 -13.2611 -12.9251 -12.9251 -7.5193 -7.5193 -2.7885 -2.7885 -2.3820 -2.3820 -1.7891 -1.7891 -0.8568 -0.8568 -0.5118 -0.5118 -0.0638 -0.0638 2.0566 2.0566 3.7156 3.7156 3.8864 3.8864 6.2519 6.2519 6.2857 6.2857 9.6885 9.6885 10.1749 10.1749 10.3025 10.3025 11.6033 11.6033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4167-0.0419 ( 8508 PWs) bands (ev): -13.6573 -13.6573 -13.3087 -13.3087 -12.8206 -12.8206 -7.5363 -7.5363 -2.6562 -2.6562 -2.3499 -2.3499 -1.5866 -1.5866 -0.9108 -0.9108 -0.4063 -0.4063 -0.1147 -0.1147 2.0590 2.0590 3.6481 3.6481 3.7961 3.7961 6.2824 6.2824 6.3527 6.3527 9.8815 9.8815 10.1510 10.1510 10.6228 10.6228 11.6297 11.6298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4167 0.1730 ( 8508 PWs) bands (ev): -13.6796 -13.6796 -13.4026 -13.4026 -12.7419 -12.7419 -7.5885 -7.5885 -2.5020 -2.5020 -2.3166 -2.3166 -1.2367 -1.2367 -1.0005 -1.0005 -0.2638 -0.2638 -0.1390 -0.1390 2.0581 2.0581 3.5861 3.5861 3.6727 3.6727 6.3227 6.3227 6.4632 6.4632 9.6343 9.6343 9.9222 9.9222 11.5209 11.5209 11.5805 11.5805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4167 0.3880 ( 8520 PWs) bands (ev): -13.6390 -13.6390 -13.4706 -13.4706 -12.7300 -12.7300 -7.6401 -7.6401 -2.4566 -2.4566 -2.3656 -2.3656 -1.3010 -1.3010 -0.7581 -0.7581 -0.1640 -0.1640 0.0194 0.0194 2.0809 2.0809 3.3794 3.3794 3.7311 3.7311 6.3256 6.3256 6.5172 6.5172 9.1857 9.1857 10.0984 10.0984 11.2173 11.2174 11.2375 11.2376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4167-0.9018 ( 8487 PWs) bands (ev): -13.5594 -13.5594 -13.4653 -13.4653 -12.8015 -12.8015 -7.6488 -7.6488 -2.5699 -2.5699 -2.3530 -2.3530 -1.3174 -1.3174 -0.8484 -0.8484 -0.1282 -0.1282 -0.0029 -0.0029 2.0798 2.0798 3.4586 3.4586 3.7521 3.7521 6.3109 6.3109 6.4840 6.4840 9.4224 9.4224 10.2573 10.2573 11.1393 11.1393 11.1776 11.1777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4167-0.6868 ( 8484 PWs) bands (ev): -13.4797 -13.4797 -13.3918 -13.3918 -12.9231 -12.9231 -7.6064 -7.6064 -2.6826 -2.6826 -2.3179 -2.3179 -1.3645 -1.3645 -1.1017 -1.1017 -0.3430 -0.3430 -0.0838 -0.0838 2.0457 2.0457 3.7031 3.7031 3.7969 3.7969 6.2973 6.2973 6.3972 6.3972 9.7916 9.7917 10.2612 10.2612 11.4157 11.4157 11.4939 11.4939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4167-0.4718 ( 8515 PWs) bands (ev): -13.4780 -13.4780 -13.2996 -13.2996 -12.9860 -12.9860 -7.5489 -7.5489 -2.7530 -2.7530 -2.3605 -2.3605 -1.7090 -1.7090 -0.9702 -0.9702 -0.5097 -0.5097 -0.0730 -0.0730 2.0245 2.0245 3.7791 3.7791 3.8835 3.8835 6.2658 6.2658 6.3109 6.3109 9.7501 9.7501 10.2908 10.2908 10.7910 10.7910 11.5449 11.5449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2738-0.1088 ( 8511 PWs) bands (ev): -13.7438 -13.7438 -13.2729 -13.2729 -12.7561 -12.7561 -7.5237 -7.5237 -2.6775 -2.6775 -2.2496 -2.2496 -1.5968 -1.5968 -0.8229 -0.8229 -0.6190 -0.6190 -0.1744 -0.1744 2.0638 2.0638 3.6070 3.6070 3.7967 3.7967 6.3173 6.3173 6.4269 6.4269 9.6589 9.6589 10.3772 10.3772 10.5319 10.5319 11.5102 11.5102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2738 0.1061 ( 8531 PWs) bands (ev): -13.7809 -13.7809 -13.3550 -13.3550 -12.6772 -12.6772 -7.5514 -7.5514 -2.4694 -2.4694 -2.2403 -2.2403 -1.2754 -1.2754 -0.9540 -0.9540 -0.4583 -0.4583 -0.2487 -0.2487 2.0607 2.0607 3.5803 3.5803 3.6540 3.6540 6.4204 6.4204 6.4365 6.4365 9.6439 9.6439 10.0003 10.0003 11.3439 11.3439 11.8635 11.8635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2738 0.3211 ( 8533 PWs) bands (ev): -13.7247 -13.7247 -13.4331 -13.4331 -12.6776 -12.6776 -7.5960 -7.5960 -2.3978 -2.3978 -2.2972 -2.2972 -1.1971 -1.1971 -0.8825 -0.8825 -0.2966 -0.2966 -0.1963 -0.1963 2.0677 2.0677 3.4772 3.4772 3.6747 3.6747 6.3789 6.3789 6.4971 6.4971 9.3949 9.3949 9.8818 9.8818 11.5111 11.5111 11.6525 11.6525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2738 0.5361 ( 8510 PWs) bands (ev): -13.6070 -13.6070 -13.4495 -13.4495 -12.7682 -12.7682 -7.6248 -7.6248 -2.5288 -2.5288 -2.3414 -2.3414 -1.2785 -1.2785 -0.9128 -0.9128 -0.1996 -0.1996 -0.0722 -0.0722 2.0737 2.0737 3.5059 3.5059 3.7268 3.7268 6.3120 6.3120 6.4756 6.4756 9.4981 9.4981 10.1614 10.1614 11.1811 11.1811 11.4040 11.4040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2738-0.7537 ( 8495 PWs) bands (ev): -13.4738 -13.4738 -13.4064 -13.4064 -12.9126 -12.9126 -7.6119 -7.6119 -2.6624 -2.6624 -2.3072 -2.3072 -1.3423 -1.3423 -1.0963 -1.0963 -0.3732 -0.3732 -0.1477 -0.1477 2.0591 2.0591 3.6920 3.6920 3.8132 3.8132 6.3028 6.3028 6.4230 6.4230 9.7998 9.7998 10.2359 10.2359 11.4796 11.4796 11.6891 11.6891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2738-0.5387 ( 8512 PWs) bands (ev): -13.4645 -13.4645 -13.3243 -13.3243 -12.9717 -12.9717 -7.5685 -7.5685 -2.7254 -2.7254 -2.2714 -2.2714 -1.5767 -1.5767 -1.0430 -1.0430 -0.6902 -0.6902 -0.1648 -0.1648 2.0275 2.0275 3.7935 3.7935 3.9025 3.9025 6.2731 6.2731 6.4221 6.4221 9.7849 9.7849 10.2131 10.2131 11.4747 11.4747 11.7743 11.7743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2738-0.3238 ( 8507 PWs) bands (ev): -13.6158 -13.6158 -13.2543 -13.2543 -12.8794 -12.8794 -7.5304 -7.5304 -2.7667 -2.7667 -2.2618 -2.2618 -1.7301 -1.7301 -0.8586 -0.8586 -0.7406 -0.7406 -0.1483 -0.1483 2.0279 2.0279 3.7401 3.7401 3.8824 3.8824 6.2593 6.2593 6.4240 6.4240 9.7094 9.7094 10.2780 10.2780 10.6292 10.6292 11.5148 11.5148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1308 0.0392 ( 8529 PWs) bands (ev): -13.8505 -13.8505 -13.3365 -13.3365 -12.6108 -12.6108 -7.5360 -7.5360 -2.4794 -2.4794 -2.1125 -2.1125 -1.3075 -1.3075 -0.8212 -0.8212 -0.6827 -0.6827 -0.3821 -0.3821 2.0708 2.0708 3.5529 3.5529 3.6295 3.6295 6.3823 6.3823 6.5591 6.5591 9.5086 9.5086 10.5150 10.5150 11.0393 11.0393 11.1813 11.1813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1308 0.2542 ( 8539 PWs) bands (ev): -13.8080 -13.8080 -13.4163 -13.4163 -12.5991 -12.5991 -7.5552 -7.5552 -2.3186 -2.3186 -2.2018 -2.2018 -1.0595 -1.0595 -0.9631 -0.9631 -0.5677 -0.5677 -0.4098 -0.4098 2.0662 2.0662 3.4995 3.4995 3.6263 3.6263 6.4547 6.4547 6.5003 6.5003 9.5728 9.5728 10.0703 10.0703 11.3254 11.3254 11.8838 11.8838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1308 0.4692 ( 8514 PWs) bands (ev): -13.6856 -13.6856 -13.4433 -13.4433 -12.6890 -12.6890 -7.5784 -7.5784 -2.4260 -2.4260 -2.2988 -2.2988 -1.2040 -1.2040 -0.9940 -0.9940 -0.4041 -0.4041 -0.2585 -0.2585 2.0728 2.0728 3.5602 3.5602 3.6871 3.6871 6.3618 6.3618 6.4534 6.4534 9.7523 9.7523 10.0531 10.0531 11.3387 11.3387 11.7668 11.7668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1308 0.6841 ( 8513 PWs) bands (ev): -13.5321 -13.5321 -13.4096 -13.4096 -12.8474 -12.8474 -7.5861 -7.5861 -2.5518 -2.5518 -2.3550 -2.3550 -1.3596 -1.3596 -1.0768 -1.0768 -0.4064 -0.4064 -0.3138 -0.3138 2.0791 2.0791 3.6935 3.6935 3.8168 3.8168 6.2672 6.2672 6.4511 6.4511 9.8474 9.8474 10.2028 10.2028 11.2833 11.2833 11.9475 11.9475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1308-0.6056 ( 8511 PWs) bands (ev): -13.4412 -13.4412 -13.3794 -13.3794 -12.9382 -12.9382 -7.5708 -7.5708 -2.6175 -2.6175 -2.2789 -2.2789 -1.4741 -1.4741 -1.0410 -1.0410 -0.7618 -0.7618 -0.4404 -0.4404 2.0758 2.0758 3.7840 3.7840 3.9398 3.9398 6.2226 6.2226 6.5313 6.5313 9.8819 9.8819 10.1434 10.1434 11.9436 11.9436 12.0358 12.0358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1308-0.3907 ( 8532 PWs) bands (ev): -13.6161 -13.6161 -13.2750 -13.2750 -12.8548 -12.8548 -7.5469 -7.5469 -2.6672 -2.6672 -2.1807 -2.1807 -1.5494 -1.5494 -1.0191 -1.0191 -0.8384 -0.8384 -0.4235 -0.4235 2.0538 2.0538 3.7829 3.7829 3.8940 3.8940 6.2204 6.2204 6.5817 6.5817 9.8696 9.8696 10.1406 10.1406 11.2671 11.2671 11.7660 11.7661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1308-0.1757 ( 8519 PWs) bands (ev): -13.7819 -13.7819 -13.2677 -13.2677 -12.7123 -12.7123 -7.5326 -7.5326 -2.6496 -2.6496 -2.1313 -2.1313 -1.5090 -1.5090 -0.9283 -0.9283 -0.7446 -0.7446 -0.2953 -0.2953 2.0584 2.0584 3.6539 3.6539 3.7598 3.7598 6.2826 6.2826 6.5680 6.5680 9.6350 9.6350 10.3407 10.3407 10.8312 10.8312 11.3220 11.3220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0464 ev ! total energy = -143.69279330 Ry Harris-Foulkes estimate = -143.69279330 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -47.32240722 Ry hartree contribution = 38.64325988 Ry xc contribution = -27.52083738 Ry ewald contribution = -107.49280858 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Cs2O2.save init_run : 4.96s CPU 5.16s WALL ( 1 calls) electrons : 268.88s CPU 275.76s WALL ( 1 calls) Called by init_run: wfcinit : 4.54s CPU 4.67s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 235.90s CPU 242.36s WALL ( 14 calls) sum_band : 30.18s CPU 30.43s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.07s WALL ( 15 calls) newd : 2.76s CPU 2.77s WALL ( 15 calls) mix_rho : 0.08s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.11s CPU 1.12s WALL ( 3567 calls) cegterg : 208.84s CPU 210.60s WALL ( 1722 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.53s WALL ( 1722 calls) addusdens : 0.08s CPU 0.08s WALL ( 14 calls) Called by *egterg: h_psi : 158.18s CPU 159.61s WALL ( 8577 calls) s_psi : 3.78s CPU 3.76s WALL ( 8577 calls) g_psi : 0.30s CPU 0.35s WALL ( 6732 calls) cdiaghg : 32.73s CPU 33.05s WALL ( 8454 calls) cegterg:over : 5.34s CPU 5.42s WALL ( 6732 calls) cegterg:upda : 5.82s CPU 5.74s WALL ( 6732 calls) cegterg:last : 1.57s CPU 1.55s WALL ( 1761 calls) cdiaghg:chol : 2.12s CPU 2.02s WALL ( 8454 calls) cdiaghg:inve : 0.82s CPU 0.88s WALL ( 8454 calls) cdiaghg:para : 2.00s CPU 1.94s WALL ( 16908 calls) Called by h_psi: h_psi:vloc : 139.74s CPU 141.07s WALL ( 8577 calls) h_psi:vnl : 18.00s CPU 18.15s WALL ( 8577 calls) add_vuspsi : 10.80s CPU 10.68s WALL ( 8577 calls) General routines calbec : 9.46s CPU 9.72s WALL ( 10299 calls) fft : 0.17s CPU 0.15s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 156.66s CPU 158.30s WALL ( 856948 calls) interpolate : 0.09s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 53.70s CPU 54.59s WALL ( 857513 calls) PWSCF : 4m40.74s CPU 4m56.84s WALL This run was terminated on: 17:33:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=