Program PWSCF v.5.4.0 starts on 12Feb2017 at 5: 0:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Atomic positions and unit cell read from directory: ./Zr3O.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 43 12 2612 1263 194 Max 71 44 13 2615 1280 199 Sum 2527 1555 439 94107 45675 7013 bravais-lattice index = 14 lattice parameter (alat) = 10.6150 a.u. unit-cell volume = 956.1272 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.614969 celldm(2)= 1.000000 celldm(3)= 0.923058 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.923058 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.083356 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4615289 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4615289 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4615289 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4615289 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4615289 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4615289 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 282 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 2) = ( 0.0151515 0.0087477 -0.0000000), wk = 0.0035461 k( 3) = ( 0.0303030 0.0174955 -0.0000000), wk = 0.0035461 k( 4) = ( 0.0454546 0.0262432 -0.0000000), wk = 0.0035461 k( 5) = ( 0.0606061 0.0349909 -0.0000000), wk = 0.0035461 k( 6) = ( 0.0757576 0.0437387 -0.0000000), wk = 0.0035461 k( 7) = ( 0.0909091 0.0524864 -0.0000000), wk = 0.0035461 k( 8) = ( 0.1060606 0.0612341 -0.0000000), wk = 0.0035461 k( 9) = ( 0.1212121 0.0699819 -0.0000000), wk = 0.0035461 k( 10) = ( 0.1363636 0.0787296 -0.0000000), wk = 0.0035461 k( 11) = ( 0.1515151 0.0874773 -0.0000000), wk = 0.0035461 k( 12) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0035461 k( 13) = ( 0.1818182 0.1049728 -0.0000000), wk = 0.0035461 k( 14) = ( 0.1969697 0.1137205 -0.0000000), wk = 0.0035461 k( 15) = ( 0.2121212 0.1224682 -0.0000000), wk = 0.0035461 k( 16) = ( 0.2272727 0.1312160 -0.0000000), wk = 0.0035461 k( 17) = ( 0.2424242 0.1399637 -0.0000000), wk = 0.0035461 k( 18) = ( 0.2575758 0.1487114 -0.0000000), wk = 0.0035461 k( 19) = ( 0.2727273 0.1574592 -0.0000000), wk = 0.0035461 k( 20) = ( 0.2878788 0.1662069 -0.0000000), wk = 0.0035461 k( 21) = ( 0.3030303 0.1749546 -0.0000000), wk = 0.0035461 k( 22) = ( 0.3181818 0.1837024 -0.0000000), wk = 0.0035461 k( 23) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0035461 k( 24) = ( 0.3484849 0.2011978 -0.0000000), wk = 0.0035461 k( 25) = ( 0.3636364 0.2099456 -0.0000000), wk = 0.0035461 k( 26) = ( 0.3787879 0.2186933 -0.0000000), wk = 0.0035461 k( 27) = ( 0.3939394 0.2274410 -0.0000000), wk = 0.0035461 k( 28) = ( 0.4090909 0.2361887 -0.0000000), wk = 0.0035461 k( 29) = ( 0.4242424 0.2449365 -0.0000000), wk = 0.0035461 k( 30) = ( 0.4393939 0.2536842 -0.0000000), wk = 0.0035461 k( 31) = ( 0.4545455 0.2624319 -0.0000000), wk = 0.0035461 k( 32) = ( 0.4696970 0.2711797 -0.0000000), wk = 0.0035461 k( 33) = ( 0.4848485 0.2799274 -0.0000000), wk = 0.0035461 k( 34) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035461 k( 35) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035461 k( 36) = ( 0.4912281 0.3038686 -0.0000000), wk = 0.0035461 k( 37) = ( 0.4824561 0.3190620 -0.0000000), wk = 0.0035461 k( 38) = ( 0.4736842 0.3342554 -0.0000000), wk = 0.0035461 k( 39) = ( 0.4649123 0.3494488 -0.0000000), wk = 0.0035461 k( 40) = ( 0.4561404 0.3646423 -0.0000000), wk = 0.0035461 k( 41) = ( 0.4473684 0.3798357 -0.0000000), wk = 0.0035461 k( 42) = ( 0.4385965 0.3950291 -0.0000000), wk = 0.0035461 k( 43) = ( 0.4298246 0.4102226 -0.0000000), wk = 0.0035461 k( 44) = ( 0.4210526 0.4254160 -0.0000000), wk = 0.0035461 k( 45) = ( 0.4122807 0.4406094 -0.0000000), wk = 0.0035461 k( 46) = ( 0.4035088 0.4558028 -0.0000000), wk = 0.0035461 k( 47) = ( 0.3947368 0.4709963 -0.0000000), wk = 0.0035461 k( 48) = ( 0.3859649 0.4861897 -0.0000000), wk = 0.0035461 k( 49) = ( 0.3771930 0.5013831 -0.0000000), wk = 0.0035461 k( 50) = ( 0.3684211 0.5165765 -0.0000000), wk = 0.0035461 k( 51) = ( 0.3596491 0.5317700 -0.0000000), wk = 0.0035461 k( 52) = ( 0.3508772 0.5469634 -0.0000000), wk = 0.0035461 k( 53) = ( 0.3421053 0.5621568 -0.0000000), wk = 0.0035461 k( 54) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035461 k( 55) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035461 k( 56) = ( 0.3245614 0.5621568 -0.0000000), wk = 0.0035461 k( 57) = ( 0.3157895 0.5469634 -0.0000000), wk = 0.0035461 k( 58) = ( 0.3070175 0.5317700 -0.0000000), wk = 0.0035461 k( 59) = ( 0.2982456 0.5165765 -0.0000000), wk = 0.0035461 k( 60) = ( 0.2894737 0.5013831 -0.0000000), wk = 0.0035461 k( 61) = ( 0.2807018 0.4861897 -0.0000000), wk = 0.0035461 k( 62) = ( 0.2719298 0.4709963 -0.0000000), wk = 0.0035461 k( 63) = ( 0.2631579 0.4558028 -0.0000000), wk = 0.0035461 k( 64) = ( 0.2543860 0.4406094 -0.0000000), wk = 0.0035461 k( 65) = ( 0.2456140 0.4254160 -0.0000000), wk = 0.0035461 k( 66) = ( 0.2368421 0.4102226 -0.0000000), wk = 0.0035461 k( 67) = ( 0.2280702 0.3950291 -0.0000000), wk = 0.0035461 k( 68) = ( 0.2192983 0.3798357 -0.0000000), wk = 0.0035461 k( 69) = ( 0.2105263 0.3646423 -0.0000000), wk = 0.0035461 k( 70) = ( 0.2017544 0.3494489 -0.0000000), wk = 0.0035461 k( 71) = ( 0.1929825 0.3342554 -0.0000000), wk = 0.0035461 k( 72) = ( 0.1842105 0.3190620 -0.0000000), wk = 0.0035461 k( 73) = ( 0.1754386 0.3038686 -0.0000000), wk = 0.0035461 k( 74) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0035461 k( 75) = ( 0.1578947 0.2734817 -0.0000000), wk = 0.0035461 k( 76) = ( 0.1491228 0.2582883 -0.0000000), wk = 0.0035461 k( 77) = ( 0.1403509 0.2430949 -0.0000000), wk = 0.0035461 k( 78) = ( 0.1315790 0.2279014 -0.0000000), wk = 0.0035461 k( 79) = ( 0.1228070 0.2127080 -0.0000000), wk = 0.0035461 k( 80) = ( 0.1140351 0.1975146 -0.0000000), wk = 0.0035461 k( 81) = ( 0.1052632 0.1823211 -0.0000000), wk = 0.0035461 k( 82) = ( 0.0964912 0.1671277 -0.0000000), wk = 0.0035461 k( 83) = ( 0.0877193 0.1519343 -0.0000000), wk = 0.0035461 k( 84) = ( 0.0789474 0.1367409 -0.0000000), wk = 0.0035461 k( 85) = ( 0.0701754 0.1215474 -0.0000000), wk = 0.0035461 k( 86) = ( 0.0614035 0.1063540 -0.0000000), wk = 0.0035461 k( 87) = ( 0.0526316 0.0911606 -0.0000000), wk = 0.0035461 k( 88) = ( 0.0438597 0.0759671 -0.0000000), wk = 0.0035461 k( 89) = ( 0.0350877 0.0607737 -0.0000000), wk = 0.0035461 k( 90) = ( 0.0263158 0.0455803 -0.0000000), wk = 0.0035461 k( 91) = ( 0.0175439 0.0303869 -0.0000000), wk = 0.0035461 k( 92) = ( 0.0087719 0.0151934 -0.0000000), wk = 0.0035461 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 94) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 95) = ( 0.0000000 0.0000000 0.0174735), wk = 0.0035461 k( 96) = ( 0.0000000 0.0000000 0.0349470), wk = 0.0035461 k( 97) = ( 0.0000000 0.0000000 0.0524204), wk = 0.0035461 k( 98) = ( 0.0000000 0.0000000 0.0698939), wk = 0.0035461 k( 99) = ( 0.0000000 0.0000000 0.0873674), wk = 0.0035461 k( 100) = ( 0.0000000 0.0000000 0.1048409), wk = 0.0035461 k( 101) = ( 0.0000000 0.0000000 0.1223144), wk = 0.0035461 k( 102) = ( 0.0000000 0.0000000 0.1397879), wk = 0.0035461 k( 103) = ( 0.0000000 0.0000000 0.1572613), wk = 0.0035461 k( 104) = ( 0.0000000 0.0000000 0.1747348), wk = 0.0035461 k( 105) = ( 0.0000000 0.0000000 0.1922083), wk = 0.0035461 k( 106) = ( 0.0000000 0.0000000 0.2096818), wk = 0.0035461 k( 107) = ( 0.0000000 0.0000000 0.2271553), wk = 0.0035461 k( 108) = ( 0.0000000 0.0000000 0.2446287), wk = 0.0035461 k( 109) = ( 0.0000000 0.0000000 0.2621022), wk = 0.0035461 k( 110) = ( 0.0000000 0.0000000 0.2795757), wk = 0.0035461 k( 111) = ( 0.0000000 0.0000000 0.2970492), wk = 0.0035461 k( 112) = ( 0.0000000 0.0000000 0.3145227), wk = 0.0035461 k( 113) = ( 0.0000000 0.0000000 0.3319961), wk = 0.0035461 k( 114) = ( 0.0000000 0.0000000 0.3494696), wk = 0.0035461 k( 115) = ( 0.0000000 0.0000000 0.3669431), wk = 0.0035461 k( 116) = ( 0.0000000 0.0000000 0.3844166), wk = 0.0035461 k( 117) = ( 0.0000000 0.0000000 0.4018901), wk = 0.0035461 k( 118) = ( 0.0000000 0.0000000 0.4193635), wk = 0.0035461 k( 119) = ( 0.0000000 0.0000000 0.4368370), wk = 0.0035461 k( 120) = ( 0.0000000 0.0000000 0.4543105), wk = 0.0035461 k( 121) = ( 0.0000000 0.0000000 0.4717840), wk = 0.0035461 k( 122) = ( 0.0000000 0.0000000 0.4892575), wk = 0.0035461 k( 123) = ( 0.0000000 0.0000000 0.5067310), wk = 0.0035461 k( 124) = ( 0.0000000 0.0000000 0.5242044), wk = 0.0035461 k( 125) = ( 0.0000000 0.0000000 0.5416779), wk = 0.0035461 k( 126) = ( 0.0000000 0.0000000 0.5416779), wk = 0.0035461 k( 127) = ( 0.0151515 0.0087477 0.5416779), wk = 0.0035461 k( 128) = ( 0.0303030 0.0174955 0.5416779), wk = 0.0035461 k( 129) = ( 0.0454546 0.0262432 0.5416779), wk = 0.0035461 k( 130) = ( 0.0606061 0.0349909 0.5416779), wk = 0.0035461 k( 131) = ( 0.0757576 0.0437387 0.5416779), wk = 0.0035461 k( 132) = ( 0.0909091 0.0524864 0.5416779), wk = 0.0035461 k( 133) = ( 0.1060606 0.0612341 0.5416779), wk = 0.0035461 k( 134) = ( 0.1212121 0.0699819 0.5416779), wk = 0.0035461 k( 135) = ( 0.1363636 0.0787296 0.5416779), wk = 0.0035461 k( 136) = ( 0.1515151 0.0874773 0.5416779), wk = 0.0035461 k( 137) = ( 0.1666667 0.0962250 0.5416779), wk = 0.0035461 k( 138) = ( 0.1818182 0.1049728 0.5416779), wk = 0.0035461 k( 139) = ( 0.1969697 0.1137205 0.5416779), wk = 0.0035461 k( 140) = ( 0.2121212 0.1224682 0.5416779), wk = 0.0035461 k( 141) = ( 0.2272727 0.1312160 0.5416779), wk = 0.0035461 k( 142) = ( 0.2424242 0.1399637 0.5416779), wk = 0.0035461 k( 143) = ( 0.2575758 0.1487114 0.5416779), wk = 0.0035461 k( 144) = ( 0.2727273 0.1574592 0.5416779), wk = 0.0035461 k( 145) = ( 0.2878788 0.1662069 0.5416779), wk = 0.0035461 k( 146) = ( 0.3030303 0.1749546 0.5416779), wk = 0.0035461 k( 147) = ( 0.3181818 0.1837024 0.5416779), wk = 0.0035461 k( 148) = ( 0.3333333 0.1924501 0.5416779), wk = 0.0035461 k( 149) = ( 0.3484849 0.2011978 0.5416779), wk = 0.0035461 k( 150) = ( 0.3636364 0.2099456 0.5416779), wk = 0.0035461 k( 151) = ( 0.3787879 0.2186933 0.5416779), wk = 0.0035461 k( 152) = ( 0.3939394 0.2274410 0.5416779), wk = 0.0035461 k( 153) = ( 0.4090909 0.2361887 0.5416779), wk = 0.0035461 k( 154) = ( 0.4242424 0.2449365 0.5416779), wk = 0.0035461 k( 155) = ( 0.4393939 0.2536842 0.5416779), wk = 0.0035461 k( 156) = ( 0.4545455 0.2624319 0.5416779), wk = 0.0035461 k( 157) = ( 0.4696970 0.2711797 0.5416779), wk = 0.0035461 k( 158) = ( 0.4848485 0.2799274 0.5416779), wk = 0.0035461 k( 159) = ( 0.5000000 0.2886751 0.5416779), wk = 0.0035461 k( 160) = ( 0.5000000 0.2886751 0.5416779), wk = 0.0035461 k( 161) = ( 0.4912281 0.3038686 0.5416779), wk = 0.0035461 k( 162) = ( 0.4824561 0.3190620 0.5416779), wk = 0.0035461 k( 163) = ( 0.4736842 0.3342554 0.5416779), wk = 0.0035461 k( 164) = ( 0.4649123 0.3494488 0.5416779), wk = 0.0035461 k( 165) = ( 0.4561404 0.3646423 0.5416779), wk = 0.0035461 k( 166) = ( 0.4473684 0.3798357 0.5416779), wk = 0.0035461 k( 167) = ( 0.4385965 0.3950291 0.5416779), wk = 0.0035461 k( 168) = ( 0.4298246 0.4102226 0.5416779), wk = 0.0035461 k( 169) = ( 0.4210526 0.4254160 0.5416779), wk = 0.0035461 k( 170) = ( 0.4122807 0.4406094 0.5416779), wk = 0.0035461 k( 171) = ( 0.4035088 0.4558028 0.5416779), wk = 0.0035461 k( 172) = ( 0.3947368 0.4709963 0.5416779), wk = 0.0035461 k( 173) = ( 0.3859649 0.4861897 0.5416779), wk = 0.0035461 k( 174) = ( 0.3771930 0.5013831 0.5416779), wk = 0.0035461 k( 175) = ( 0.3684211 0.5165765 0.5416779), wk = 0.0035461 k( 176) = ( 0.3596491 0.5317700 0.5416779), wk = 0.0035461 k( 177) = ( 0.3508772 0.5469634 0.5416779), wk = 0.0035461 k( 178) = ( 0.3421053 0.5621568 0.5416779), wk = 0.0035461 k( 179) = ( 0.3333333 0.5773503 0.5416779), wk = 0.0035461 k( 180) = ( 0.3333333 0.5773503 0.5416779), wk = 0.0035461 k( 181) = ( 0.3245614 0.5621568 0.5416779), wk = 0.0035461 k( 182) = ( 0.3157895 0.5469634 0.5416779), wk = 0.0035461 k( 183) = ( 0.3070175 0.5317700 0.5416779), wk = 0.0035461 k( 184) = ( 0.2982456 0.5165765 0.5416779), wk = 0.0035461 k( 185) = ( 0.2894737 0.5013831 0.5416779), wk = 0.0035461 k( 186) = ( 0.2807018 0.4861897 0.5416779), wk = 0.0035461 k( 187) = ( 0.2719298 0.4709963 0.5416779), wk = 0.0035461 k( 188) = ( 0.2631579 0.4558028 0.5416779), wk = 0.0035461 k( 189) = ( 0.2543860 0.4406094 0.5416779), wk = 0.0035461 k( 190) = ( 0.2456140 0.4254160 0.5416779), wk = 0.0035461 k( 191) = ( 0.2368421 0.4102226 0.5416779), wk = 0.0035461 k( 192) = ( 0.2280702 0.3950291 0.5416779), wk = 0.0035461 k( 193) = ( 0.2192983 0.3798357 0.5416779), wk = 0.0035461 k( 194) = ( 0.2105263 0.3646423 0.5416779), wk = 0.0035461 k( 195) = ( 0.2017544 0.3494489 0.5416779), wk = 0.0035461 k( 196) = ( 0.1929825 0.3342554 0.5416779), wk = 0.0035461 k( 197) = ( 0.1842105 0.3190620 0.5416779), wk = 0.0035461 k( 198) = ( 0.1754386 0.3038686 0.5416779), wk = 0.0035461 k( 199) = ( 0.1666667 0.2886751 0.5416779), wk = 0.0035461 k( 200) = ( 0.1578947 0.2734817 0.5416779), wk = 0.0035461 k( 201) = ( 0.1491228 0.2582883 0.5416779), wk = 0.0035461 k( 202) = ( 0.1403509 0.2430949 0.5416779), wk = 0.0035461 k( 203) = ( 0.1315790 0.2279014 0.5416779), wk = 0.0035461 k( 204) = ( 0.1228070 0.2127080 0.5416779), wk = 0.0035461 k( 205) = ( 0.1140351 0.1975146 0.5416779), wk = 0.0035461 k( 206) = ( 0.1052632 0.1823211 0.5416779), wk = 0.0035461 k( 207) = ( 0.0964912 0.1671277 0.5416779), wk = 0.0035461 k( 208) = ( 0.0877193 0.1519343 0.5416779), wk = 0.0035461 k( 209) = ( 0.0789474 0.1367409 0.5416779), wk = 0.0035461 k( 210) = ( 0.0701754 0.1215474 0.5416779), wk = 0.0035461 k( 211) = ( 0.0614035 0.1063540 0.5416779), wk = 0.0035461 k( 212) = ( 0.0526316 0.0911606 0.5416779), wk = 0.0035461 k( 213) = ( 0.0438597 0.0759671 0.5416779), wk = 0.0035461 k( 214) = ( 0.0350877 0.0607737 0.5416779), wk = 0.0035461 k( 215) = ( 0.0263158 0.0455803 0.5416779), wk = 0.0035461 k( 216) = ( 0.0175439 0.0303869 0.5416779), wk = 0.0035461 k( 217) = ( 0.0087719 0.0151934 0.5416779), wk = 0.0035461 k( 218) = ( 0.0000000 0.0000000 0.5416779), wk = 0.0035461 k( 219) = ( 0.5000000 0.2886751 0.5416779), wk = 0.0035461 k( 220) = ( 0.5000000 0.2886751 0.5242044), wk = 0.0035461 k( 221) = ( 0.5000000 0.2886751 0.5067310), wk = 0.0035461 k( 222) = ( 0.5000000 0.2886751 0.4892575), wk = 0.0035461 k( 223) = ( 0.5000000 0.2886751 0.4717840), wk = 0.0035461 k( 224) = ( 0.5000000 0.2886751 0.4543105), wk = 0.0035461 k( 225) = ( 0.5000000 0.2886751 0.4368370), wk = 0.0035461 k( 226) = ( 0.5000000 0.2886751 0.4193635), wk = 0.0035461 k( 227) = ( 0.5000000 0.2886751 0.4018901), wk = 0.0035461 k( 228) = ( 0.5000000 0.2886751 0.3844166), wk = 0.0035461 k( 229) = ( 0.5000000 0.2886751 0.3669431), wk = 0.0035461 k( 230) = ( 0.5000000 0.2886751 0.3494696), wk = 0.0035461 k( 231) = ( 0.5000000 0.2886751 0.3319961), wk = 0.0035461 k( 232) = ( 0.5000000 0.2886751 0.3145227), wk = 0.0035461 k( 233) = ( 0.5000000 0.2886751 0.2970492), wk = 0.0035461 k( 234) = ( 0.5000000 0.2886751 0.2795757), wk = 0.0035461 k( 235) = ( 0.5000000 0.2886751 0.2621022), wk = 0.0035461 k( 236) = ( 0.5000000 0.2886751 0.2446287), wk = 0.0035461 k( 237) = ( 0.5000000 0.2886751 0.2271553), wk = 0.0035461 k( 238) = ( 0.5000000 0.2886751 0.2096818), wk = 0.0035461 k( 239) = ( 0.5000000 0.2886751 0.1922083), wk = 0.0035461 k( 240) = ( 0.5000000 0.2886751 0.1747348), wk = 0.0035461 k( 241) = ( 0.5000000 0.2886751 0.1572613), wk = 0.0035461 k( 242) = ( 0.5000000 0.2886751 0.1397879), wk = 0.0035461 k( 243) = ( 0.5000000 0.2886751 0.1223144), wk = 0.0035461 k( 244) = ( 0.5000000 0.2886751 0.1048409), wk = 0.0035461 k( 245) = ( 0.5000000 0.2886751 0.0873674), wk = 0.0035461 k( 246) = ( 0.5000000 0.2886751 0.0698939), wk = 0.0035461 k( 247) = ( 0.5000000 0.2886751 0.0524204), wk = 0.0035461 k( 248) = ( 0.5000000 0.2886751 0.0349470), wk = 0.0035461 k( 249) = ( 0.5000000 0.2886751 0.0174735), wk = 0.0035461 k( 250) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035461 k( 251) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035461 k( 252) = ( 0.3333333 0.5773503 0.0174735), wk = 0.0035461 k( 253) = ( 0.3333333 0.5773503 0.0349470), wk = 0.0035461 k( 254) = ( 0.3333333 0.5773503 0.0524204), wk = 0.0035461 k( 255) = ( 0.3333333 0.5773503 0.0698939), wk = 0.0035461 k( 256) = ( 0.3333333 0.5773503 0.0873674), wk = 0.0035461 k( 257) = ( 0.3333333 0.5773503 0.1048409), wk = 0.0035461 k( 258) = ( 0.3333333 0.5773503 0.1223144), wk = 0.0035461 k( 259) = ( 0.3333333 0.5773503 0.1397879), wk = 0.0035461 k( 260) = ( 0.3333333 0.5773503 0.1572613), wk = 0.0035461 k( 261) = ( 0.3333333 0.5773503 0.1747348), wk = 0.0035461 k( 262) = ( 0.3333333 0.5773503 0.1922083), wk = 0.0035461 k( 263) = ( 0.3333333 0.5773503 0.2096818), wk = 0.0035461 k( 264) = ( 0.3333333 0.5773503 0.2271553), wk = 0.0035461 k( 265) = ( 0.3333333 0.5773503 0.2446287), wk = 0.0035461 k( 266) = ( 0.3333333 0.5773503 0.2621022), wk = 0.0035461 k( 267) = ( 0.3333333 0.5773503 0.2795757), wk = 0.0035461 k( 268) = ( 0.3333333 0.5773503 0.2970492), wk = 0.0035461 k( 269) = ( 0.3333333 0.5773503 0.3145227), wk = 0.0035461 k( 270) = ( 0.3333333 0.5773503 0.3319961), wk = 0.0035461 k( 271) = ( 0.3333333 0.5773503 0.3494696), wk = 0.0035461 k( 272) = ( 0.3333333 0.5773503 0.3669431), wk = 0.0035461 k( 273) = ( 0.3333333 0.5773503 0.3844166), wk = 0.0035461 k( 274) = ( 0.3333333 0.5773503 0.4018901), wk = 0.0035461 k( 275) = ( 0.3333333 0.5773503 0.4193635), wk = 0.0035461 k( 276) = ( 0.3333333 0.5773503 0.4368370), wk = 0.0035461 k( 277) = ( 0.3333333 0.5773503 0.4543105), wk = 0.0035461 k( 278) = ( 0.3333333 0.5773503 0.4717840), wk = 0.0035461 k( 279) = ( 0.3333333 0.5773503 0.4892575), wk = 0.0035461 k( 280) = ( 0.3333333 0.5773503 0.5067310), wk = 0.0035461 k( 281) = ( 0.3333333 0.5773503 0.5242044), wk = 0.0035461 k( 282) = ( 0.3333333 0.5773503 0.5416779), wk = 0.0035461 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 2) = ( 0.0151515 0.0000000 -0.0000000), wk = 0.0035461 k( 3) = ( 0.0303030 -0.0000000 -0.0000000), wk = 0.0035461 k( 4) = ( 0.0454546 0.0000000 -0.0000000), wk = 0.0035461 k( 5) = ( 0.0606061 -0.0000000 -0.0000000), wk = 0.0035461 k( 6) = ( 0.0757576 -0.0000000 -0.0000000), wk = 0.0035461 k( 7) = ( 0.0909091 0.0000000 -0.0000000), wk = 0.0035461 k( 8) = ( 0.1060606 -0.0000000 -0.0000000), wk = 0.0035461 k( 9) = ( 0.1212121 -0.0000000 -0.0000000), wk = 0.0035461 k( 10) = ( 0.1363636 -0.0000000 -0.0000000), wk = 0.0035461 k( 11) = ( 0.1515151 0.0000000 0.0000000), wk = 0.0035461 k( 12) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0035461 k( 13) = ( 0.1818182 0.0000000 -0.0000000), wk = 0.0035461 k( 14) = ( 0.1969697 -0.0000000 -0.0000000), wk = 0.0035461 k( 15) = ( 0.2121212 -0.0000000 -0.0000000), wk = 0.0035461 k( 16) = ( 0.2272727 -0.0000000 -0.0000000), wk = 0.0035461 k( 17) = ( 0.2424242 -0.0000000 -0.0000000), wk = 0.0035461 k( 18) = ( 0.2575758 0.0000000 -0.0000000), wk = 0.0035461 k( 19) = ( 0.2727273 -0.0000000 -0.0000000), wk = 0.0035461 k( 20) = ( 0.2878788 -0.0000000 -0.0000000), wk = 0.0035461 k( 21) = ( 0.3030303 0.0000000 0.0000000), wk = 0.0035461 k( 22) = ( 0.3181818 -0.0000000 -0.0000000), wk = 0.0035461 k( 23) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0035461 k( 24) = ( 0.3484849 0.0000000 -0.0000000), wk = 0.0035461 k( 25) = ( 0.3636364 0.0000000 -0.0000000), wk = 0.0035461 k( 26) = ( 0.3787879 -0.0000000 -0.0000000), wk = 0.0035461 k( 27) = ( 0.3939394 -0.0000000 -0.0000000), wk = 0.0035461 k( 28) = ( 0.4090909 0.0000000 -0.0000000), wk = 0.0035461 k( 29) = ( 0.4242424 -0.0000000 -0.0000000), wk = 0.0035461 k( 30) = ( 0.4393939 -0.0000000 -0.0000000), wk = 0.0035461 k( 31) = ( 0.4545455 0.0000000 0.0000000), wk = 0.0035461 k( 32) = ( 0.4696970 0.0000000 -0.0000000), wk = 0.0035461 k( 33) = ( 0.4848485 -0.0000000 -0.0000000), wk = 0.0035461 k( 34) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035461 k( 35) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035461 k( 36) = ( 0.4912281 0.0175439 -0.0000000), wk = 0.0035461 k( 37) = ( 0.4824561 0.0350877 0.0000000), wk = 0.0035461 k( 38) = ( 0.4736842 0.0526316 0.0000000), wk = 0.0035461 k( 39) = ( 0.4649123 0.0701754 -0.0000000), wk = 0.0035461 k( 40) = ( 0.4561404 0.0877193 -0.0000000), wk = 0.0035461 k( 41) = ( 0.4473684 0.1052632 0.0000000), wk = 0.0035461 k( 42) = ( 0.4385965 0.1228070 -0.0000000), wk = 0.0035461 k( 43) = ( 0.4298246 0.1403509 -0.0000000), wk = 0.0035461 k( 44) = ( 0.4210526 0.1578947 -0.0000000), wk = 0.0035461 k( 45) = ( 0.4122807 0.1754386 -0.0000000), wk = 0.0035461 k( 46) = ( 0.4035088 0.1929825 0.0000000), wk = 0.0035461 k( 47) = ( 0.3947368 0.2105263 0.0000000), wk = 0.0035461 k( 48) = ( 0.3859649 0.2280702 0.0000000), wk = 0.0035461 k( 49) = ( 0.3771930 0.2456140 -0.0000000), wk = 0.0035461 k( 50) = ( 0.3684211 0.2631579 -0.0000000), wk = 0.0035461 k( 51) = ( 0.3596491 0.2807017 -0.0000000), wk = 0.0035461 k( 52) = ( 0.3508772 0.2982456 -0.0000000), wk = 0.0035461 k( 53) = ( 0.3421053 0.3157895 0.0000000), wk = 0.0035461 k( 54) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035461 k( 55) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035461 k( 56) = ( 0.3245614 0.3245614 0.0000000), wk = 0.0035461 k( 57) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0035461 k( 58) = ( 0.3070175 0.3070175 0.0000000), wk = 0.0035461 k( 59) = ( 0.2982456 0.2982456 -0.0000000), wk = 0.0035461 k( 60) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0035461 k( 61) = ( 0.2807018 0.2807018 -0.0000000), wk = 0.0035461 k( 62) = ( 0.2719298 0.2719298 0.0000000), wk = 0.0035461 k( 63) = ( 0.2631579 0.2631579 -0.0000000), wk = 0.0035461 k( 64) = ( 0.2543860 0.2543860 -0.0000000), wk = 0.0035461 k( 65) = ( 0.2456140 0.2456140 -0.0000000), wk = 0.0035461 k( 66) = ( 0.2368421 0.2368421 0.0000000), wk = 0.0035461 k( 67) = ( 0.2280702 0.2280702 -0.0000000), wk = 0.0035461 k( 68) = ( 0.2192983 0.2192983 0.0000000), wk = 0.0035461 k( 69) = ( 0.2105263 0.2105263 0.0000000), wk = 0.0035461 k( 70) = ( 0.2017544 0.2017544 -0.0000000), wk = 0.0035461 k( 71) = ( 0.1929825 0.1929825 -0.0000000), wk = 0.0035461 k( 72) = ( 0.1842105 0.1842105 -0.0000000), wk = 0.0035461 k( 73) = ( 0.1754386 0.1754386 0.0000000), wk = 0.0035461 k( 74) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0035461 k( 75) = ( 0.1578947 0.1578947 0.0000000), wk = 0.0035461 k( 76) = ( 0.1491228 0.1491228 0.0000000), wk = 0.0035461 k( 77) = ( 0.1403509 0.1403509 -0.0000000), wk = 0.0035461 k( 78) = ( 0.1315790 0.1315790 -0.0000000), wk = 0.0035461 k( 79) = ( 0.1228070 0.1228070 -0.0000000), wk = 0.0035461 k( 80) = ( 0.1140351 0.1140351 -0.0000000), wk = 0.0035461 k( 81) = ( 0.1052632 0.1052632 0.0000000), wk = 0.0035461 k( 82) = ( 0.0964912 0.0964912 -0.0000000), wk = 0.0035461 k( 83) = ( 0.0877193 0.0877193 0.0000000), wk = 0.0035461 k( 84) = ( 0.0789474 0.0789474 0.0000000), wk = 0.0035461 k( 85) = ( 0.0701754 0.0701754 -0.0000000), wk = 0.0035461 k( 86) = ( 0.0614035 0.0614035 -0.0000000), wk = 0.0035461 k( 87) = ( 0.0526316 0.0526316 0.0000000), wk = 0.0035461 k( 88) = ( 0.0438597 0.0438597 0.0000000), wk = 0.0035461 k( 89) = ( 0.0350877 0.0350877 -0.0000000), wk = 0.0035461 k( 90) = ( 0.0263158 0.0263158 0.0000000), wk = 0.0035461 k( 91) = ( 0.0175439 0.0175439 -0.0000000), wk = 0.0035461 k( 92) = ( 0.0087719 0.0087719 -0.0000000), wk = 0.0035461 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 94) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 95) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0035461 k( 96) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0035461 k( 97) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0035461 k( 98) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0035461 k( 99) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0035461 k( 100) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0035461 k( 101) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0035461 k( 102) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0035461 k( 103) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0035461 k( 104) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0035461 k( 105) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0035461 k( 106) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0035461 k( 107) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0035461 k( 108) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0035461 k( 109) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0035461 k( 110) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0035461 k( 111) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0035461 k( 112) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0035461 k( 113) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0035461 k( 114) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0035461 k( 115) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0035461 k( 116) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0035461 k( 117) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0035461 k( 118) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0035461 k( 119) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0035461 k( 120) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0035461 k( 121) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0035461 k( 122) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0035461 k( 123) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0035461 k( 124) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0035461 k( 125) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035461 k( 126) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035461 k( 127) = ( 0.0151515 0.0000000 0.5000000), wk = 0.0035461 k( 128) = ( 0.0303030 -0.0000000 0.5000000), wk = 0.0035461 k( 129) = ( 0.0454546 0.0000000 0.5000000), wk = 0.0035461 k( 130) = ( 0.0606061 -0.0000000 0.5000000), wk = 0.0035461 k( 131) = ( 0.0757576 -0.0000000 0.5000000), wk = 0.0035461 k( 132) = ( 0.0909091 0.0000000 0.5000000), wk = 0.0035461 k( 133) = ( 0.1060606 -0.0000000 0.5000000), wk = 0.0035461 k( 134) = ( 0.1212121 -0.0000000 0.5000000), wk = 0.0035461 k( 135) = ( 0.1363636 -0.0000000 0.5000000), wk = 0.0035461 k( 136) = ( 0.1515151 0.0000000 0.5000000), wk = 0.0035461 k( 137) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0035461 k( 138) = ( 0.1818182 0.0000000 0.5000000), wk = 0.0035461 k( 139) = ( 0.1969697 -0.0000000 0.5000000), wk = 0.0035461 k( 140) = ( 0.2121212 -0.0000000 0.5000000), wk = 0.0035461 k( 141) = ( 0.2272727 -0.0000000 0.5000000), wk = 0.0035461 k( 142) = ( 0.2424242 -0.0000000 0.5000000), wk = 0.0035461 k( 143) = ( 0.2575758 0.0000000 0.5000000), wk = 0.0035461 k( 144) = ( 0.2727273 -0.0000000 0.5000000), wk = 0.0035461 k( 145) = ( 0.2878788 -0.0000000 0.5000000), wk = 0.0035461 k( 146) = ( 0.3030303 0.0000000 0.5000000), wk = 0.0035461 k( 147) = ( 0.3181818 -0.0000000 0.5000000), wk = 0.0035461 k( 148) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0035461 k( 149) = ( 0.3484849 0.0000000 0.5000000), wk = 0.0035461 k( 150) = ( 0.3636364 0.0000000 0.5000000), wk = 0.0035461 k( 151) = ( 0.3787879 -0.0000000 0.5000000), wk = 0.0035461 k( 152) = ( 0.3939394 -0.0000000 0.5000000), wk = 0.0035461 k( 153) = ( 0.4090909 0.0000000 0.5000000), wk = 0.0035461 k( 154) = ( 0.4242424 -0.0000000 0.5000000), wk = 0.0035461 k( 155) = ( 0.4393939 -0.0000000 0.5000000), wk = 0.0035461 k( 156) = ( 0.4545455 0.0000000 0.5000000), wk = 0.0035461 k( 157) = ( 0.4696970 0.0000000 0.5000000), wk = 0.0035461 k( 158) = ( 0.4848485 -0.0000000 0.5000000), wk = 0.0035461 k( 159) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035461 k( 160) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035461 k( 161) = ( 0.4912281 0.0175439 0.5000000), wk = 0.0035461 k( 162) = ( 0.4824561 0.0350877 0.5000000), wk = 0.0035461 k( 163) = ( 0.4736842 0.0526316 0.5000000), wk = 0.0035461 k( 164) = ( 0.4649123 0.0701754 0.5000000), wk = 0.0035461 k( 165) = ( 0.4561404 0.0877193 0.5000000), wk = 0.0035461 k( 166) = ( 0.4473684 0.1052632 0.5000000), wk = 0.0035461 k( 167) = ( 0.4385965 0.1228070 0.5000000), wk = 0.0035461 k( 168) = ( 0.4298246 0.1403509 0.5000000), wk = 0.0035461 k( 169) = ( 0.4210526 0.1578947 0.5000000), wk = 0.0035461 k( 170) = ( 0.4122807 0.1754386 0.5000000), wk = 0.0035461 k( 171) = ( 0.4035088 0.1929825 0.5000000), wk = 0.0035461 k( 172) = ( 0.3947368 0.2105263 0.5000000), wk = 0.0035461 k( 173) = ( 0.3859649 0.2280702 0.5000000), wk = 0.0035461 k( 174) = ( 0.3771930 0.2456140 0.5000000), wk = 0.0035461 k( 175) = ( 0.3684211 0.2631579 0.5000000), wk = 0.0035461 k( 176) = ( 0.3596491 0.2807017 0.5000000), wk = 0.0035461 k( 177) = ( 0.3508772 0.2982456 0.5000000), wk = 0.0035461 k( 178) = ( 0.3421053 0.3157895 0.5000000), wk = 0.0035461 k( 179) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035461 k( 180) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035461 k( 181) = ( 0.3245614 0.3245614 0.5000000), wk = 0.0035461 k( 182) = ( 0.3157895 0.3157895 0.5000000), wk = 0.0035461 k( 183) = ( 0.3070175 0.3070175 0.5000000), wk = 0.0035461 k( 184) = ( 0.2982456 0.2982456 0.5000000), wk = 0.0035461 k( 185) = ( 0.2894737 0.2894737 0.5000000), wk = 0.0035461 k( 186) = ( 0.2807018 0.2807018 0.5000000), wk = 0.0035461 k( 187) = ( 0.2719298 0.2719298 0.5000000), wk = 0.0035461 k( 188) = ( 0.2631579 0.2631579 0.5000000), wk = 0.0035461 k( 189) = ( 0.2543860 0.2543860 0.5000000), wk = 0.0035461 k( 190) = ( 0.2456140 0.2456140 0.5000000), wk = 0.0035461 k( 191) = ( 0.2368421 0.2368421 0.5000000), wk = 0.0035461 k( 192) = ( 0.2280702 0.2280702 0.5000000), wk = 0.0035461 k( 193) = ( 0.2192983 0.2192983 0.5000000), wk = 0.0035461 k( 194) = ( 0.2105263 0.2105263 0.5000000), wk = 0.0035461 k( 195) = ( 0.2017544 0.2017544 0.5000000), wk = 0.0035461 k( 196) = ( 0.1929825 0.1929825 0.5000000), wk = 0.0035461 k( 197) = ( 0.1842105 0.1842105 0.5000000), wk = 0.0035461 k( 198) = ( 0.1754386 0.1754386 0.5000000), wk = 0.0035461 k( 199) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0035461 k( 200) = ( 0.1578947 0.1578947 0.5000000), wk = 0.0035461 k( 201) = ( 0.1491228 0.1491228 0.5000000), wk = 0.0035461 k( 202) = ( 0.1403509 0.1403509 0.5000000), wk = 0.0035461 k( 203) = ( 0.1315790 0.1315790 0.5000000), wk = 0.0035461 k( 204) = ( 0.1228070 0.1228070 0.5000000), wk = 0.0035461 k( 205) = ( 0.1140351 0.1140351 0.5000000), wk = 0.0035461 k( 206) = ( 0.1052632 0.1052632 0.5000000), wk = 0.0035461 k( 207) = ( 0.0964912 0.0964912 0.5000000), wk = 0.0035461 k( 208) = ( 0.0877193 0.0877193 0.5000000), wk = 0.0035461 k( 209) = ( 0.0789474 0.0789474 0.5000000), wk = 0.0035461 k( 210) = ( 0.0701754 0.0701754 0.5000000), wk = 0.0035461 k( 211) = ( 0.0614035 0.0614035 0.5000000), wk = 0.0035461 k( 212) = ( 0.0526316 0.0526316 0.5000000), wk = 0.0035461 k( 213) = ( 0.0438597 0.0438597 0.5000000), wk = 0.0035461 k( 214) = ( 0.0350877 0.0350877 0.5000000), wk = 0.0035461 k( 215) = ( 0.0263158 0.0263158 0.5000000), wk = 0.0035461 k( 216) = ( 0.0175439 0.0175439 0.5000000), wk = 0.0035461 k( 217) = ( 0.0087719 0.0087719 0.5000000), wk = 0.0035461 k( 218) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035461 k( 219) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035461 k( 220) = ( 0.5000000 0.0000000 0.4838710), wk = 0.0035461 k( 221) = ( 0.5000000 0.0000000 0.4677419), wk = 0.0035461 k( 222) = ( 0.5000000 0.0000000 0.4516129), wk = 0.0035461 k( 223) = ( 0.5000000 0.0000000 0.4354839), wk = 0.0035461 k( 224) = ( 0.5000000 0.0000000 0.4193548), wk = 0.0035461 k( 225) = ( 0.5000000 0.0000000 0.4032258), wk = 0.0035461 k( 226) = ( 0.5000000 0.0000000 0.3870968), wk = 0.0035461 k( 227) = ( 0.5000000 0.0000000 0.3709677), wk = 0.0035461 k( 228) = ( 0.5000000 0.0000000 0.3548387), wk = 0.0035461 k( 229) = ( 0.5000000 0.0000000 0.3387097), wk = 0.0035461 k( 230) = ( 0.5000000 0.0000000 0.3225807), wk = 0.0035461 k( 231) = ( 0.5000000 0.0000000 0.3064516), wk = 0.0035461 k( 232) = ( 0.5000000 0.0000000 0.2903226), wk = 0.0035461 k( 233) = ( 0.5000000 0.0000000 0.2741936), wk = 0.0035461 k( 234) = ( 0.5000000 0.0000000 0.2580645), wk = 0.0035461 k( 235) = ( 0.5000000 0.0000000 0.2419355), wk = 0.0035461 k( 236) = ( 0.5000000 0.0000000 0.2258065), wk = 0.0035461 k( 237) = ( 0.5000000 0.0000000 0.2096774), wk = 0.0035461 k( 238) = ( 0.5000000 0.0000000 0.1935484), wk = 0.0035461 k( 239) = ( 0.5000000 0.0000000 0.1774194), wk = 0.0035461 k( 240) = ( 0.5000000 0.0000000 0.1612903), wk = 0.0035461 k( 241) = ( 0.5000000 0.0000000 0.1451613), wk = 0.0035461 k( 242) = ( 0.5000000 0.0000000 0.1290323), wk = 0.0035461 k( 243) = ( 0.5000000 0.0000000 0.1129032), wk = 0.0035461 k( 244) = ( 0.5000000 0.0000000 0.0967742), wk = 0.0035461 k( 245) = ( 0.5000000 0.0000000 0.0806452), wk = 0.0035461 k( 246) = ( 0.5000000 0.0000000 0.0645161), wk = 0.0035461 k( 247) = ( 0.5000000 0.0000000 0.0483871), wk = 0.0035461 k( 248) = ( 0.5000000 0.0000000 0.0322581), wk = 0.0035461 k( 249) = ( 0.5000000 0.0000000 0.0161290), wk = 0.0035461 k( 250) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035461 k( 251) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035461 k( 252) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0035461 k( 253) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0035461 k( 254) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0035461 k( 255) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0035461 k( 256) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0035461 k( 257) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0035461 k( 258) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0035461 k( 259) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0035461 k( 260) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0035461 k( 261) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0035461 k( 262) = ( 0.3333333 0.3333333 0.1774194), wk = 0.0035461 k( 263) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0035461 k( 264) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0035461 k( 265) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0035461 k( 266) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0035461 k( 267) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0035461 k( 268) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0035461 k( 269) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0035461 k( 270) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0035461 k( 271) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0035461 k( 272) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0035461 k( 273) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0035461 k( 274) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0035461 k( 275) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0035461 k( 276) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0035461 k( 277) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0035461 k( 278) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0035461 k( 279) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0035461 k( 280) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0035461 k( 281) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0035461 k( 282) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035461 Dense grid: 94107 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 45675 G-vectors FFT dimensions: ( 48, 48, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 336, 44) NL pseudopotentials 0.32 Mb ( 168, 124) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2614) G-vector shells 0.01 Mb ( 1253) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 336, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) The potential is recalculated from file : ./Zr3O.save/charge-density.dat Starting wfc are 124 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.8 secs Computing kpt #: 4 total cpu time spent up to now is 4.8 secs Computing kpt #: 5 total cpu time spent up to now is 5.8 secs Computing kpt #: 6 total cpu time spent up to now is 6.7 secs Computing kpt #: 7 total cpu time spent up to now is 7.7 secs Computing kpt #: 8 total cpu time spent up to now is 8.7 secs Computing kpt #: 9 total cpu time spent up to now is 9.6 secs Computing kpt #: 10 total cpu time spent up to now is 10.6 secs Computing kpt #: 11 total cpu time spent up to now is 11.7 secs Computing kpt #: 12 total cpu time spent up to now is 13.0 secs Computing kpt #: 13 total cpu time spent up to now is 14.5 secs Computing kpt #: 14 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 16.2 secs Computing kpt #: 15 total cpu time spent up to now is 17.6 secs Computing kpt #: 16 total cpu time spent up to now is 18.6 secs Computing kpt #: 17 total cpu time spent up to now is 19.7 secs Computing kpt #: 18 total cpu time spent up to now is 20.6 secs Computing kpt #: 19 total cpu time spent up to now is 21.7 secs Computing kpt #: 20 total cpu time spent up to now is 22.7 secs Computing kpt #: 21 total cpu time spent up to now is 23.7 secs Computing kpt #: 22 total cpu time spent up to now is 24.6 secs Computing kpt #: 23 total cpu time spent up to now is 25.5 secs Computing kpt #: 24 total cpu time spent up to now is 26.5 secs Computing kpt #: 25 total cpu time spent up to now is 27.3 secs Computing kpt #: 26 total cpu time spent up to now is 28.2 secs Computing kpt #: 27 total cpu time spent up to now is 29.1 secs Computing kpt #: 28 total cpu time spent up to now is 30.0 secs Computing kpt #: 29 total cpu time spent up to now is 30.9 secs Computing kpt #: 30 total cpu time spent up to now is 31.8 secs Computing kpt #: 31 total cpu time spent up to now is 32.6 secs Computing kpt #: 32 total cpu time spent up to now is 33.5 secs Computing kpt #: 33 total cpu time spent up to now is 34.3 secs Computing kpt #: 34 total cpu time spent up to now is 35.1 secs Computing kpt #: 35 total cpu time spent up to now is 36.0 secs Computing kpt #: 36 total cpu time spent up to now is 36.9 secs Computing kpt #: 37 total cpu time spent up to now is 37.7 secs Computing kpt #: 38 total cpu time spent up to now is 38.6 secs Computing kpt #: 39 total cpu time spent up to now is 39.5 secs Computing kpt #: 40 total cpu time spent up to now is 40.4 secs Computing kpt #: 41 total cpu time spent up to now is 41.3 secs Computing kpt #: 42 total cpu time spent up to now is 42.2 secs Computing kpt #: 43 total cpu time spent up to now is 43.2 secs Computing kpt #: 44 total cpu time spent up to now is 44.2 secs Computing kpt #: 45 total cpu time spent up to now is 45.1 secs Computing kpt #: 46 total cpu time spent up to now is 46.1 secs Computing kpt #: 47 total cpu time spent up to now is 47.0 secs Computing kpt #: 48 total cpu time spent up to now is 48.1 secs Computing kpt #: 49 total cpu time spent up to now is 49.0 secs Computing kpt #: 50 total cpu time spent up to now is 50.1 secs Computing kpt #: 51 total cpu time spent up to now is 51.1 secs Computing kpt #: 52 total cpu time spent up to now is 52.2 secs Computing kpt #: 53 total cpu time spent up to now is 53.1 secs Computing kpt #: 54 total cpu time spent up to now is 54.1 secs Computing kpt #: 55 total cpu time spent up to now is 55.1 secs Computing kpt #: 56 total cpu time spent up to now is 56.1 secs Computing kpt #: 57 total cpu time spent up to now is 57.2 secs Computing kpt #: 58 total cpu time spent up to now is 58.2 secs Computing kpt #: 59 total cpu time spent up to now is 59.1 secs Computing kpt #: 60 total cpu time spent up to now is 60.1 secs Computing kpt #: 61 total cpu time spent up to now is 61.1 secs Computing kpt #: 62 total cpu time spent up to now is 62.1 secs Computing kpt #: 63 total cpu time spent up to now is 63.0 secs Computing kpt #: 64 total cpu time spent up to now is 64.0 secs Computing kpt #: 65 total cpu time spent up to now is 64.9 secs Computing kpt #: 66 total cpu time spent up to now is 65.8 secs Computing kpt #: 67 total cpu time spent up to now is 66.7 secs Computing kpt #: 68 total cpu time spent up to now is 67.6 secs Computing kpt #: 69 total cpu time spent up to now is 68.5 secs Computing kpt #: 70 total cpu time spent up to now is 69.4 secs Computing kpt #: 71 total cpu time spent up to now is 70.3 secs Computing kpt #: 72 total cpu time spent up to now is 71.2 secs Computing kpt #: 73 total cpu time spent up to now is 72.2 secs Computing kpt #: 74 total cpu time spent up to now is 73.2 secs Computing kpt #: 75 total cpu time spent up to now is 74.1 secs Computing kpt #: 76 total cpu time spent up to now is 75.1 secs Computing kpt #: 77 total cpu time spent up to now is 76.1 secs Computing kpt #: 78 total cpu time spent up to now is 77.1 secs Computing kpt #: 79 total cpu time spent up to now is 78.1 secs Computing kpt #: 80 total cpu time spent up to now is 79.2 secs Computing kpt #: 81 total cpu time spent up to now is 80.2 secs Computing kpt #: 82 total cpu time spent up to now is 81.3 secs Computing kpt #: 83 total cpu time spent up to now is 82.3 secs Computing kpt #: 84 total cpu time spent up to now is 83.3 secs Computing kpt #: 85 total cpu time spent up to now is 84.3 secs Computing kpt #: 86 total cpu time spent up to now is 85.3 secs Computing kpt #: 87 total cpu time spent up to now is 86.3 secs Computing kpt #: 88 total cpu time spent up to now is 87.3 secs Computing kpt #: 89 total cpu time spent up to now is 88.3 secs Computing kpt #: 90 total cpu time spent up to now is 89.2 secs Computing kpt #: 91 total cpu time spent up to now is 90.2 secs Computing kpt #: 92 total cpu time spent up to now is 91.1 secs Computing kpt #: 93 total cpu time spent up to now is 92.1 secs Computing kpt #: 94 total cpu time spent up to now is 93.1 secs Computing kpt #: 95 total cpu time spent up to now is 94.1 secs Computing kpt #: 96 total cpu time spent up to now is 95.0 secs Computing kpt #: 97 total cpu time spent up to now is 95.9 secs Computing kpt #: 98 total cpu time spent up to now is 97.2 secs Computing kpt #: 99 total cpu time spent up to now is 98.4 secs Computing kpt #: 100 total cpu time spent up to now is 99.5 secs Computing kpt #: 101 total cpu time spent up to now is 100.6 secs Computing kpt #: 102 total cpu time spent up to now is 101.6 secs Computing kpt #: 103 total cpu time spent up to now is 102.7 secs Computing kpt #: 104 total cpu time spent up to now is 103.7 secs Computing kpt #: 105 total cpu time spent up to now is 104.6 secs Computing kpt #: 106 total cpu time spent up to now is 105.5 secs Computing kpt #: 107 total cpu time spent up to now is 106.4 secs Computing kpt #: 108 total cpu time spent up to now is 107.3 secs Computing kpt #: 109 total cpu time spent up to now is 108.2 secs Computing kpt #: 110 total cpu time spent up to now is 109.1 secs Computing kpt #: 111 total cpu time spent up to now is 110.0 secs Computing kpt #: 112 total cpu time spent up to now is 110.8 secs Computing kpt #: 113 total cpu time spent up to now is 111.7 secs Computing kpt #: 114 total cpu time spent up to now is 112.6 secs Computing kpt #: 115 total cpu time spent up to now is 113.4 secs Computing kpt #: 116 total cpu time spent up to now is 114.2 secs Computing kpt #: 117 total cpu time spent up to now is 115.1 secs Computing kpt #: 118 total cpu time spent up to now is 115.9 secs Computing kpt #: 119 total cpu time spent up to now is 116.7 secs Computing kpt #: 120 total cpu time spent up to now is 117.5 secs Computing kpt #: 121 total cpu time spent up to now is 118.2 secs Computing kpt #: 122 total cpu time spent up to now is 119.0 secs Computing kpt #: 123 total cpu time spent up to now is 119.7 secs Computing kpt #: 124 total cpu time spent up to now is 120.5 secs Computing kpt #: 125 total cpu time spent up to now is 121.2 secs Computing kpt #: 126 total cpu time spent up to now is 121.9 secs Computing kpt #: 127 total cpu time spent up to now is 122.7 secs Computing kpt #: 128 total cpu time spent up to now is 123.5 secs Computing kpt #: 129 total cpu time spent up to now is 124.3 secs Computing kpt #: 130 total cpu time spent up to now is 125.1 secs Computing kpt #: 131 total cpu time spent up to now is 125.9 secs Computing kpt #: 132 total cpu time spent up to now is 126.7 secs Computing kpt #: 133 total cpu time spent up to now is 127.6 secs Computing kpt #: 134 total cpu time spent up to now is 128.4 secs Computing kpt #: 135 total cpu time spent up to now is 129.3 secs Computing kpt #: 136 total cpu time spent up to now is 130.2 secs Computing kpt #: 137 total cpu time spent up to now is 131.1 secs Computing kpt #: 138 total cpu time spent up to now is 132.0 secs Computing kpt #: 139 total cpu time spent up to now is 132.9 secs Computing kpt #: 140 total cpu time spent up to now is 133.8 secs Computing kpt #: 141 total cpu time spent up to now is 134.7 secs Computing kpt #: 142 total cpu time spent up to now is 135.6 secs Computing kpt #: 143 total cpu time spent up to now is 136.5 secs Computing kpt #: 144 total cpu time spent up to now is 137.5 secs Computing kpt #: 145 total cpu time spent up to now is 138.5 secs Computing kpt #: 146 total cpu time spent up to now is 139.5 secs Computing kpt #: 147 total cpu time spent up to now is 140.5 secs Computing kpt #: 148 total cpu time spent up to now is 141.5 secs Computing kpt #: 149 total cpu time spent up to now is 142.6 secs Computing kpt #: 150 total cpu time spent up to now is 143.7 secs Computing kpt #: 151 total cpu time spent up to now is 144.8 secs Computing kpt #: 152 total cpu time spent up to now is 145.9 secs Computing kpt #: 153 total cpu time spent up to now is 146.9 secs Computing kpt #: 154 total cpu time spent up to now is 148.0 secs Computing kpt #: 155 total cpu time spent up to now is 149.0 secs Computing kpt #: 156 total cpu time spent up to now is 150.0 secs Computing kpt #: 157 total cpu time spent up to now is 151.0 secs Computing kpt #: 158 total cpu time spent up to now is 152.0 secs Computing kpt #: 159 total cpu time spent up to now is 153.0 secs Computing kpt #: 160 total cpu time spent up to now is 154.0 secs Computing kpt #: 161 total cpu time spent up to now is 154.9 secs Computing kpt #: 162 total cpu time spent up to now is 156.0 secs Computing kpt #: 163 total cpu time spent up to now is 156.9 secs Computing kpt #: 164 total cpu time spent up to now is 157.9 secs Computing kpt #: 165 total cpu time spent up to now is 158.9 secs Computing kpt #: 166 total cpu time spent up to now is 159.9 secs Computing kpt #: 167 total cpu time spent up to now is 160.9 secs Computing kpt #: 168 total cpu time spent up to now is 161.9 secs Computing kpt #: 169 total cpu time spent up to now is 162.9 secs Computing kpt #: 170 total cpu time spent up to now is 163.9 secs Computing kpt #: 171 total cpu time spent up to now is 164.8 secs Computing kpt #: 172 total cpu time spent up to now is 165.8 secs Computing kpt #: 173 total cpu time spent up to now is 166.8 secs Computing kpt #: 174 total cpu time spent up to now is 167.7 secs Computing kpt #: 175 total cpu time spent up to now is 168.7 secs Computing kpt #: 176 total cpu time spent up to now is 169.6 secs Computing kpt #: 177 total cpu time spent up to now is 170.5 secs Computing kpt #: 178 total cpu time spent up to now is 171.4 secs Computing kpt #: 179 total cpu time spent up to now is 172.3 secs Computing kpt #: 180 total cpu time spent up to now is 173.2 secs Computing kpt #: 181 total cpu time spent up to now is 174.1 secs Computing kpt #: 182 total cpu time spent up to now is 175.1 secs Computing kpt #: 183 total cpu time spent up to now is 176.1 secs Computing kpt #: 184 total cpu time spent up to now is 177.0 secs Computing kpt #: 185 total cpu time spent up to now is 178.0 secs Computing kpt #: 186 total cpu time spent up to now is 179.0 secs Computing kpt #: 187 total cpu time spent up to now is 180.0 secs Computing kpt #: 188 total cpu time spent up to now is 181.0 secs Computing kpt #: 189 total cpu time spent up to now is 181.9 secs Computing kpt #: 190 total cpu time spent up to now is 183.0 secs Computing kpt #: 191 total cpu time spent up to now is 184.0 secs Computing kpt #: 192 total cpu time spent up to now is 185.0 secs Computing kpt #: 193 total cpu time spent up to now is 185.9 secs Computing kpt #: 194 total cpu time spent up to now is 186.9 secs Computing kpt #: 195 total cpu time spent up to now is 187.9 secs Computing kpt #: 196 total cpu time spent up to now is 188.9 secs Computing kpt #: 197 total cpu time spent up to now is 189.9 secs Computing kpt #: 198 total cpu time spent up to now is 190.9 secs Computing kpt #: 199 total cpu time spent up to now is 191.9 secs Computing kpt #: 200 total cpu time spent up to now is 192.8 secs Computing kpt #: 201 total cpu time spent up to now is 193.7 secs Computing kpt #: 202 total cpu time spent up to now is 194.6 secs Computing kpt #: 203 total cpu time spent up to now is 195.5 secs Computing kpt #: 204 total cpu time spent up to now is 196.4 secs Computing kpt #: 205 total cpu time spent up to now is 197.3 secs Computing kpt #: 206 total cpu time spent up to now is 198.2 secs Computing kpt #: 207 total cpu time spent up to now is 199.1 secs Computing kpt #: 208 total cpu time spent up to now is 199.9 secs Computing kpt #: 209 total cpu time spent up to now is 200.8 secs Computing kpt #: 210 total cpu time spent up to now is 201.7 secs Computing kpt #: 211 total cpu time spent up to now is 202.5 secs Computing kpt #: 212 total cpu time spent up to now is 203.4 secs Computing kpt #: 213 total cpu time spent up to now is 204.2 secs Computing kpt #: 214 total cpu time spent up to now is 205.0 secs Computing kpt #: 215 total cpu time spent up to now is 205.7 secs Computing kpt #: 216 total cpu time spent up to now is 206.5 secs Computing kpt #: 217 total cpu time spent up to now is 207.3 secs Computing kpt #: 218 total cpu time spent up to now is 208.0 secs Computing kpt #: 219 total cpu time spent up to now is 209.0 secs Computing kpt #: 220 total cpu time spent up to now is 210.0 secs Computing kpt #: 221 total cpu time spent up to now is 211.0 secs Computing kpt #: 222 total cpu time spent up to now is 211.9 secs Computing kpt #: 223 total cpu time spent up to now is 213.0 secs Computing kpt #: 224 total cpu time spent up to now is 214.1 secs Computing kpt #: 225 total cpu time spent up to now is 215.2 secs Computing kpt #: 226 total cpu time spent up to now is 216.4 secs Computing kpt #: 227 total cpu time spent up to now is 217.5 secs Computing kpt #: 228 total cpu time spent up to now is 218.7 secs Computing kpt #: 229 total cpu time spent up to now is 219.9 secs Computing kpt #: 230 total cpu time spent up to now is 221.1 secs Computing kpt #: 231 total cpu time spent up to now is 222.1 secs Computing kpt #: 232 total cpu time spent up to now is 223.2 secs Computing kpt #: 233 total cpu time spent up to now is 224.2 secs Computing kpt #: 234 total cpu time spent up to now is 225.2 secs Computing kpt #: 235 total cpu time spent up to now is 226.2 secs Computing kpt #: 236 total cpu time spent up to now is 227.2 secs Computing kpt #: 237 total cpu time spent up to now is 228.1 secs Computing kpt #: 238 total cpu time spent up to now is 229.1 secs Computing kpt #: 239 total cpu time spent up to now is 230.0 secs Computing kpt #: 240 total cpu time spent up to now is 230.9 secs Computing kpt #: 241 total cpu time spent up to now is 232.0 secs Computing kpt #: 242 total cpu time spent up to now is 233.5 secs Computing kpt #: 243 total cpu time spent up to now is 234.7 secs Computing kpt #: 244 total cpu time spent up to now is 235.8 secs Computing kpt #: 245 total cpu time spent up to now is 236.7 secs Computing kpt #: 246 total cpu time spent up to now is 237.6 secs Computing kpt #: 247 total cpu time spent up to now is 238.5 secs Computing kpt #: 248 total cpu time spent up to now is 239.4 secs Computing kpt #: 249 total cpu time spent up to now is 240.2 secs Computing kpt #: 250 total cpu time spent up to now is 241.0 secs Computing kpt #: 251 total cpu time spent up to now is 242.0 secs Computing kpt #: 252 total cpu time spent up to now is 243.0 secs Computing kpt #: 253 total cpu time spent up to now is 244.0 secs Computing kpt #: 254 total cpu time spent up to now is 245.1 secs Computing kpt #: 255 total cpu time spent up to now is 246.3 secs Computing kpt #: 256 total cpu time spent up to now is 247.5 secs Computing kpt #: 257 total cpu time spent up to now is 248.7 secs Computing kpt #: 258 total cpu time spent up to now is 249.8 secs Computing kpt #: 259 total cpu time spent up to now is 251.1 secs Computing kpt #: 260 total cpu time spent up to now is 252.3 secs Computing kpt #: 261 total cpu time spent up to now is 253.6 secs Computing kpt #: 262 total cpu time spent up to now is 254.9 secs Computing kpt #: 263 total cpu time spent up to now is 256.1 secs Computing kpt #: 264 total cpu time spent up to now is 257.4 secs Computing kpt #: 265 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 259.1 secs Computing kpt #: 266 total cpu time spent up to now is 260.8 secs Computing kpt #: 267 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 262.6 secs Computing kpt #: 268 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 264.6 secs Computing kpt #: 269 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 266.3 secs Computing kpt #: 270 total cpu time spent up to now is 267.8 secs Computing kpt #: 271 total cpu time spent up to now is 269.3 secs Computing kpt #: 272 total cpu time spent up to now is 270.6 secs Computing kpt #: 273 total cpu time spent up to now is 271.9 secs Computing kpt #: 274 total cpu time spent up to now is 273.2 secs Computing kpt #: 275 total cpu time spent up to now is 274.5 secs Computing kpt #: 276 total cpu time spent up to now is 275.5 secs Computing kpt #: 277 total cpu time spent up to now is 276.5 secs Computing kpt #: 278 total cpu time spent up to now is 277.5 secs Computing kpt #: 279 total cpu time spent up to now is 278.4 secs Computing kpt #: 280 total cpu time spent up to now is 279.2 secs Computing kpt #: 281 total cpu time spent up to now is 280.1 secs Computing kpt #: 282 total cpu time spent up to now is 281.1 secs ethr = 2.78E-08, avg # of iterations = 39.8 total cpu time spent up to now is 281.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5693 PWs) bands (ev): -11.2680 -11.2680 -10.8692 -10.8692 2.3262 2.3262 2.6769 2.6769 2.6792 2.6792 2.9486 2.9486 2.9724 2.9724 3.2375 3.2375 4.7336 4.7336 7.6021 7.6021 7.9463 7.9463 8.0049 8.0049 8.0199 8.0199 8.0632 8.0632 8.4056 8.4056 8.4399 8.4399 9.4321 9.4321 10.0338 10.0338 10.1073 10.1073 10.1789 10.1789 10.2852 10.2852 10.3140 10.3140 k = 0.0152 0.0087-0.0000 ( 5695 PWs) bands (ev): -11.2680 -11.2676 -10.8696 -10.8691 2.3266 2.3268 2.6742 2.6751 2.6777 2.6782 2.9496 2.9496 2.9734 2.9736 3.2371 3.2379 4.7362 4.7363 7.6013 7.6025 7.9446 7.9446 7.9960 8.0064 8.0177 8.0304 8.0622 8.0630 8.4044 8.4044 8.4385 8.4387 9.4303 9.4303 10.0290 10.0292 10.0986 10.1020 10.1901 10.1927 10.2860 10.2861 10.3128 10.3171 k = 0.0303 0.0175-0.0000 ( 5693 PWs) bands (ev): -11.2675 -11.2667 -10.8703 -10.8695 2.3281 2.3285 2.6667 2.6700 2.6724 2.6751 2.9524 2.9526 2.9764 2.9770 3.2366 3.2382 4.7440 4.7443 7.6001 7.6026 7.9391 7.9392 7.9880 7.9982 8.0261 8.0411 8.0600 8.0616 8.4007 8.4007 8.4345 8.4348 9.4248 9.4249 10.0126 10.0140 10.0899 10.0932 10.2172 10.2191 10.2885 10.2895 10.3133 10.3218 k = 0.0455 0.0262-0.0000 ( 5699 PWs) bands (ev): -11.2666 -11.2654 -10.8715 -10.8702 2.3305 2.3311 2.6554 2.6615 2.6643 2.6697 2.9570 2.9575 2.9813 2.9822 3.2362 3.2386 4.7571 4.7575 7.5984 7.6022 7.9294 7.9298 7.9821 7.9914 8.0347 8.0511 8.0566 8.0590 8.3947 8.3948 8.4281 8.4286 9.4158 9.4158 9.9855 9.9882 10.0891 10.0913 10.2477 10.2496 10.2922 10.2970 10.3160 10.3279 k = 0.0606 0.0350-0.0000 ( 5697 PWs) bands (ev): -11.2652 -11.2636 -10.8730 -10.8713 2.3339 2.3347 2.6409 2.6489 2.6546 2.6619 2.9629 2.9637 2.9877 2.9888 3.2358 3.2390 4.7753 4.7758 7.5964 7.6011 7.9157 7.9164 7.9781 7.9867 8.0421 8.0520 8.0553 8.0601 8.3867 8.3869 8.4195 8.4202 9.4031 9.4032 9.9520 9.9558 10.0945 10.0955 10.2708 10.2834 10.2970 10.3131 10.3213 10.3355 k = 0.0758 0.0437-0.0000 ( 5689 PWs) bands (ev): -11.2634 -11.2614 -10.8749 -10.8727 2.3381 2.3391 2.6238 2.6331 2.6435 2.6522 2.9700 2.9710 2.9954 2.9964 3.2354 3.2394 4.7985 4.7990 7.5937 7.5994 7.8988 7.8997 7.9755 7.9836 8.0466 8.0479 8.0509 8.0675 8.3771 8.3774 8.4092 8.4100 9.3869 9.3871 9.9153 9.9197 10.1038 10.1039 10.2847 10.3026 10.3129 10.3340 10.3376 10.3471 k = 0.0909 0.0525-0.0000 ( 5689 PWs) bands (ev): -11.2612 -11.2588 -10.8771 -10.8745 2.3430 2.3443 2.6047 2.6148 2.6312 2.6410 2.9781 2.9789 3.0040 3.0045 3.2351 3.2398 4.8266 4.8271 7.5904 7.5968 7.8792 7.8802 7.9734 7.9813 8.0404 8.0448 8.0531 8.0733 8.3663 8.3670 8.3974 8.3983 9.3672 9.3677 9.8764 9.8815 10.1151 10.1164 10.2942 10.3088 10.3274 10.3500 10.3641 10.3778 k = 0.1061 0.0612-0.0000 ( 5695 PWs) bands (ev): -11.2585 -11.2558 -10.8797 -10.8767 2.3485 2.3500 2.5840 2.5946 2.6178 2.6284 2.9868 2.9870 3.0128 3.0133 3.2348 3.2403 4.8592 4.8599 7.5861 7.5930 7.8572 7.8583 7.9714 7.9790 8.0336 8.0388 8.0559 8.0770 8.3549 8.3561 8.3846 8.3856 9.3443 9.3451 9.8361 9.8416 10.1288 10.1316 10.3027 10.3153 10.3374 10.3589 10.4009 10.4148 k = 0.1212 0.0700-0.0000 ( 5687 PWs) bands (ev): -11.2554 -11.2523 -10.8826 -10.8792 2.3544 2.3562 2.5621 2.5731 2.6038 2.6151 2.9950 2.9961 3.0212 3.0234 3.2346 3.2409 4.8963 4.8970 7.5808 7.5879 7.8330 7.8344 7.9687 7.9762 8.0267 8.0325 8.0570 8.0785 8.3433 8.3451 8.3714 8.3725 9.3181 9.3195 9.7945 9.8007 10.1443 10.1491 10.3110 10.3222 10.3474 10.3671 10.4393 10.4536 k = 0.1364 0.0787-0.0000 ( 5691 PWs) bands (ev): -11.2520 -11.2485 -10.8858 -10.8820 2.3603 2.3625 2.5393 2.5505 2.5896 2.6014 3.0028 3.0055 3.0295 3.0339 3.2345 3.2415 4.9377 4.9383 7.5742 7.5811 7.8066 7.8084 7.9650 7.9724 8.0201 8.0265 8.0563 8.0777 8.3314 8.3337 8.3587 8.3603 9.2889 9.2909 9.7520 9.7588 10.1612 10.1685 10.3195 10.3296 10.3580 10.3747 10.4785 10.4935 k = 0.1515 0.0875-0.0000 ( 5687 PWs) bands (ev): -11.2481 -11.2443 -10.8894 -10.8852 2.3660 2.3685 2.5160 2.5273 2.5755 2.5877 3.0100 3.0150 3.0378 3.0448 3.2345 3.2423 4.9830 4.9836 7.5660 7.5723 7.7782 7.7805 7.9597 7.9670 8.0144 8.0213 8.0540 8.0747 8.3185 8.3208 8.3479 8.3508 9.2569 9.2598 9.7088 9.7164 10.1786 10.1895 10.3281 10.3377 10.3690 10.3814 10.5180 10.5341 k = 0.1667 0.0962-0.0000 ( 5675 PWs) bands (ev): -11.2438 -11.2397 -10.8933 -10.8888 2.3710 2.3738 2.4925 2.5037 2.5623 2.5748 3.0168 3.0240 3.0461 3.0560 3.2347 3.2432 5.0320 5.0327 7.5558 7.5612 7.7480 7.7511 7.9525 7.9597 8.0098 8.0172 8.0504 8.0699 8.3037 8.3056 8.3405 8.3452 9.2224 9.2263 9.6653 9.6737 10.1954 10.2111 10.3369 10.3471 10.3805 10.3875 10.5577 10.5752 k = 0.1818 0.1050-0.0000 ( 5673 PWs) bands (ev): -11.2392 -11.2348 -10.8975 -10.8926 2.3747 2.3777 2.4688 2.4799 2.5505 2.5631 3.0230 3.0324 3.0547 3.0672 3.2351 3.2443 5.0846 5.0852 7.5432 7.5474 7.7164 7.7202 7.9434 7.9504 8.0065 8.0141 8.0457 8.0635 8.2870 8.2885 8.3366 8.3433 9.1857 9.1907 9.6216 9.6309 10.2101 10.2319 10.3462 10.3590 10.3922 10.3934 10.5966 10.6167 k = 0.1970 0.1137-0.0000 ( 5683 PWs) bands (ev): -11.2343 -11.2295 -10.9019 -10.8968 2.3765 2.3796 2.4454 2.4562 2.5409 2.5534 3.0286 3.0398 3.0636 3.0785 3.2357 3.2456 5.1404 5.1410 7.5279 7.5306 7.6839 7.6885 7.9325 7.9396 8.0041 8.0117 8.0405 8.0560 8.2691 8.2703 8.3358 8.3444 9.1472 9.1536 9.5780 9.5883 10.2213 10.2498 10.3572 10.3743 10.4000 10.4041 10.6267 10.6336 k = 0.2121 0.1225-0.0000 ( 5677 PWs) bands (ev): -11.2291 -11.2240 -10.9067 -10.9012 2.3757 2.3786 2.4222 2.4328 2.5344 2.5465 3.0337 3.0462 3.0729 3.0896 3.2366 3.2471 5.1993 5.1998 7.5092 7.5103 7.6510 7.6562 7.9204 7.9274 8.0022 8.0098 8.0352 8.0479 8.2505 8.2513 8.3376 8.3481 9.1075 9.1154 9.5347 9.5462 10.2277 10.2615 10.3715 10.3936 10.4082 10.4163 10.6193 10.6209 k = 0.2273 0.1312-0.0000 ( 5679 PWs) bands (ev): -11.2235 -11.2182 -10.9117 -10.9059 2.3719 2.3744 2.3995 2.4098 2.5314 2.5427 3.0384 3.0516 3.0824 3.1004 3.2379 3.2489 5.2610 5.2613 7.4864 7.4869 7.6183 7.6238 7.9074 7.9143 8.0003 8.0076 8.0302 8.0398 8.2315 8.2320 8.3417 8.3539 9.0672 9.0765 9.4921 9.5047 10.2290 10.2651 10.3894 10.4157 10.4194 10.4299 10.6049 10.6054 k = 0.2424 0.1400-0.0000 ( 5667 PWs) bands (ev): -11.2177 -11.2121 -10.9169 -10.9109 2.3651 2.3670 2.3774 2.3873 2.5318 2.5422 3.0426 3.0562 3.0918 3.1108 3.2396 3.2511 5.3253 5.3255 7.4590 7.4608 7.5862 7.5915 7.8937 7.9005 7.9977 8.0044 8.0262 8.0324 8.2125 8.2127 8.3477 8.3614 9.0267 9.0375 9.4503 9.4640 10.2258 10.2611 10.4072 10.4339 10.4366 10.4503 10.5885 10.5922 k = 0.2576 0.1487-0.0000 ( 5673 PWs) bands (ev): -11.2117 -11.2058 -10.9224 -10.9161 2.3551 2.3566 2.3568 2.3656 2.5352 2.5446 3.0463 3.0600 3.1011 3.1206 3.2417 3.2536 5.3920 5.3920 7.4284 7.4309 7.5546 7.5592 7.8796 7.8862 7.9934 7.9997 8.0235 8.0263 8.1935 8.1936 8.3554 8.3705 8.9868 8.9991 9.4094 9.4242 10.2189 10.2514 10.4212 10.4461 10.4609 10.4777 10.5734 10.5804 k = 0.2727 0.1575-0.0000 ( 5673 PWs) bands (ev): -11.2054 -11.1994 -10.9280 -10.9215 2.3354 2.3437 2.3443 2.3457 2.5409 2.5493 3.0497 3.0633 3.1100 3.1297 3.2444 3.2564 5.4606 5.4608 7.3951 7.3980 7.5232 7.5265 7.8654 7.8717 7.9870 7.9935 8.0222 8.0223 8.1748 8.1751 8.3646 8.3809 8.9482 8.9618 9.3697 9.3853 10.2092 10.2380 10.4321 10.4560 10.4877 10.5039 10.5638 10.5721 k = 0.2879 0.1662-0.0000 ( 5679 PWs) bands (ev): -11.1990 -11.1928 -10.9338 -10.9272 2.3159 2.3244 2.3315 2.3316 2.5482 2.5557 3.0527 3.0660 3.1184 3.1379 3.2477 3.2596 5.5312 5.5316 7.3599 7.3627 7.4914 7.4932 7.8511 7.8572 7.9785 7.9859 8.0201 8.0217 8.1566 8.1571 8.3752 8.3925 8.9114 8.9261 9.3311 9.3476 10.1974 10.2222 10.4409 10.4635 10.5087 10.5164 10.5713 10.5731 k = 0.3030 0.1750-0.0000 ( 5691 PWs) bands (ev): -11.1924 -11.1860 -10.9397 -10.9330 2.2973 2.3054 2.3176 2.3179 2.5564 2.5632 3.0554 3.0682 3.1261 3.1452 3.2516 3.2633 5.6034 5.6041 7.3231 7.3258 7.4586 7.4588 7.8371 7.8427 7.9685 7.9774 8.0192 8.0217 8.1391 8.1398 8.3870 8.4052 8.8770 8.8926 9.2938 9.3110 10.1843 10.2052 10.4473 10.4667 10.5147 10.5159 10.5908 10.5976 k = 0.3182 0.1837-0.0000 ( 5697 PWs) bands (ev): -11.1857 -11.1792 -10.9457 -10.9389 2.2799 2.2875 2.3035 2.3041 2.5652 2.5713 3.0578 3.0701 3.1332 3.1515 3.2560 3.2672 5.6772 5.6781 7.2853 7.2876 7.4232 7.4246 7.8233 7.8286 7.9577 7.9680 8.0191 8.0221 8.1224 8.1233 8.4000 8.4188 8.8455 8.8616 9.2579 9.2756 10.1703 10.1876 10.4500 10.4630 10.5138 10.5153 10.6197 10.6298 k = 0.3333 0.1925-0.0000 ( 5699 PWs) bands (ev): -11.1789 -11.1725 -10.9517 -10.9449 2.2637 2.2707 2.2896 2.2904 2.5742 2.5796 3.0600 3.0716 3.1395 3.1568 3.2610 3.2714 5.7523 5.7534 7.2463 7.2483 7.3866 7.3894 7.8101 7.8149 7.9465 7.9580 8.0193 8.0225 8.1067 8.1078 8.4139 8.4333 8.8172 8.8333 9.2235 9.2414 10.1561 10.1701 10.4478 10.4534 10.5152 10.5172 10.6519 10.6628 k = 0.3485 0.2012-0.0000 ( 5688 PWs) bands (ev): -11.1722 -11.1657 -10.9578 -10.9510 2.2487 2.2551 2.2762 2.2771 2.5831 2.5879 3.0620 3.0727 3.1452 3.1611 3.2663 3.2759 5.8285 5.8299 7.2060 7.2077 7.3496 7.3534 7.7975 7.8018 7.9353 7.9475 8.0198 8.0230 8.0921 8.0933 8.4286 8.4483 8.7922 8.8080 9.1906 9.2086 10.1421 10.1531 10.4410 10.4411 10.5179 10.5229 10.6843 10.6952 k = 0.3636 0.2099-0.0000 ( 5704 PWs) bands (ev): -11.1655 -11.1591 -10.9637 -10.9571 2.2350 2.2409 2.2635 2.2644 2.5916 2.5959 3.0638 3.0736 3.1501 3.1645 3.2718 3.2804 5.9057 5.9072 7.1637 7.1653 7.3129 7.3174 7.7856 7.7895 7.9244 7.9370 8.0204 8.0235 8.0786 8.0799 8.4440 8.4639 8.7705 8.7855 9.1595 9.1772 10.1285 10.1371 10.4278 10.4314 10.5227 10.5293 10.7156 10.7259 k = 0.3788 0.2187-0.0000 ( 5708 PWs) bands (ev): -11.1589 -11.1527 -10.9695 -10.9631 2.2226 2.2279 2.2518 2.2527 2.5997 2.6035 3.0653 3.0743 3.1543 3.1672 3.2773 3.2849 5.9834 5.9853 7.1185 7.1201 7.2780 7.2827 7.7746 7.7781 7.9141 7.9266 8.0210 8.0239 8.0664 8.0677 8.4599 8.4796 8.7521 8.7658 9.1304 9.1475 10.1158 10.1223 10.4148 10.4204 10.5285 10.5356 10.7449 10.7544 k = 0.3939 0.2274-0.0000 ( 5712 PWs) bands (ev): -11.1525 -11.1465 -10.9751 -10.9689 2.2117 2.2163 2.2411 2.2420 2.6072 2.6105 3.0668 3.0747 3.1580 3.1692 3.2827 3.2892 6.0617 6.0638 7.0695 7.0715 7.2459 7.2504 7.7646 7.7676 7.9046 7.9165 8.0217 8.0243 8.0556 8.0568 8.4761 8.4953 8.7366 8.7488 9.1034 9.1197 10.1041 10.1089 10.4027 10.4092 10.5345 10.5415 10.7717 10.7802 k = 0.4091 0.2362-0.0000 ( 5708 PWs) bands (ev): -11.1464 -11.1409 -10.9803 -10.9745 2.2021 2.2062 2.2316 2.2324 2.6139 2.6167 3.0681 3.0750 3.1611 3.1707 3.2877 3.2932 6.1401 6.1424 7.0163 7.0186 7.2176 7.2217 7.7558 7.7583 7.8962 7.9071 8.0223 8.0246 8.0461 8.0472 8.4921 8.5105 8.7238 8.7341 9.0789 9.0940 10.0937 10.0971 10.3918 10.3984 10.5403 10.5467 10.7956 10.8030 k = 0.4242 0.2449-0.0000 ( 5708 PWs) bands (ev): -11.1407 -11.1357 -10.9850 -10.9798 2.1941 2.1975 2.2235 2.2242 2.6197 2.6221 3.0692 3.0751 3.1637 3.1717 3.2923 3.2967 6.2184 6.2210 6.9589 6.9616 7.1937 7.1972 7.7481 7.7502 7.8891 7.8986 8.0228 8.0248 8.0380 8.0390 8.5078 8.5249 8.7134 8.7215 9.0573 9.0708 10.0846 10.0870 10.3823 10.3884 10.5455 10.5511 10.8162 10.8224 k = 0.4394 0.2537-0.0000 ( 5708 PWs) bands (ev): -11.1356 -11.1313 -10.9890 -10.9845 2.1875 2.1902 2.2167 2.2173 2.6247 2.6266 3.0703 3.0750 3.1659 3.1722 3.2963 3.2997 6.2962 6.2990 6.8977 6.9007 7.1743 7.1771 7.7418 7.7435 7.8833 7.8912 8.0232 8.0248 8.0314 8.0323 8.5225 8.5377 8.7050 8.7110 9.0390 9.0505 10.0771 10.0787 10.3744 10.3798 10.5501 10.5547 10.8334 10.8384 k = 0.4545 0.2624-0.0000 ( 5696 PWs) bands (ev): -11.1313 -11.1278 -10.9922 -10.9887 2.1825 2.1845 2.2114 2.2118 2.6287 2.6301 3.0712 3.0748 3.1677 3.1724 3.2996 3.3021 6.3729 6.3758 6.8336 6.8368 7.1595 7.1615 7.7368 7.7381 7.8789 7.8851 8.0234 8.0246 8.0265 8.0273 8.5358 8.5483 8.6985 8.7024 9.0244 9.0336 10.0712 10.0722 10.3683 10.3726 10.5538 10.5574 10.8470 10.8508 k = 0.4697 0.2712-0.0000 ( 5698 PWs) bands (ev): -11.1278 -11.1253 -10.9945 -10.9920 2.1790 2.1803 2.2076 2.2079 2.6316 2.6326 3.0721 3.0745 3.1692 3.1723 3.3021 3.3037 6.4471 6.4501 6.7682 6.7714 7.1490 7.1504 7.7333 7.7341 7.8761 7.8803 8.0221 8.0226 8.0246 8.0254 8.5469 8.5560 8.6937 8.6959 9.0142 9.0205 10.0669 10.0675 10.3641 10.3671 10.5568 10.5591 10.8570 10.8595 k = 0.4848 0.2799-0.0000 ( 5690 PWs) bands (ev): -11.1253 -11.1241 -10.9956 -10.9943 2.1770 2.1777 2.2053 2.2054 2.6335 2.6340 3.0728 3.0740 3.1704 3.1720 3.3038 3.3046 6.5148 6.5174 6.7062 6.7089 7.1429 7.1436 7.7312 7.7317 7.8748 7.8769 8.0202 8.0204 8.0247 8.0251 8.5551 8.5599 8.6908 8.6918 9.0085 9.0118 10.0644 10.0647 10.3619 10.3634 10.5588 10.5600 10.8632 10.8644 k = 0.5000 0.2887-0.0000 ( 5692 PWs) bands (ev): -11.1241 -11.1241 -10.9956 -10.9956 2.1765 2.1765 2.2046 2.2046 2.6343 2.6343 3.0735 3.0735 3.1713 3.1713 3.3046 3.3046 6.5529 6.5529 6.6725 6.6725 7.1411 7.1411 7.7307 7.7307 7.8751 7.8751 8.0196 8.0196 8.0249 8.0249 8.5596 8.5596 8.6901 8.6901 9.0077 9.0077 10.0636 10.0636 10.3616 10.3616 10.5598 10.5598 10.8657 10.8657 k = 0.5000 0.2887-0.0000 ( 5692 PWs) bands (ev): -11.1241 -11.1241 -10.9956 -10.9956 2.1765 2.1765 2.2046 2.2046 2.6343 2.6343 3.0735 3.0735 3.1713 3.1713 3.3046 3.3046 6.5529 6.5529 6.6725 6.6725 7.1411 7.1411 7.7307 7.7307 7.8751 7.8751 8.0196 8.0196 8.0249 8.0249 8.5596 8.5596 8.6901 8.6901 9.0077 9.0077 10.0636 10.0636 10.3616 10.3616 10.5598 10.5598 10.8657 10.8657 k = 0.4912 0.3039-0.0000 ( 5690 PWs) bands (ev): -11.1241 -11.1237 -10.9960 -10.9955 2.1728 2.1743 2.2069 2.2085 2.6319 2.6336 3.0728 3.0759 3.1713 3.1715 3.3045 3.3054 6.5532 6.5534 6.6734 6.6738 7.1415 7.1415 7.7301 7.7310 7.8737 7.8757 8.0170 8.0173 8.0200 8.0258 8.5574 8.5643 8.6896 8.6905 9.0077 9.0090 10.0643 10.0648 10.3579 10.3640 10.5555 10.5623 10.8665 10.8682 k = 0.4825 0.3191-0.0000 ( 5684 PWs) bands (ev): -11.1237 -11.1229 -10.9967 -10.9959 2.1657 2.1678 2.2136 2.2159 2.6266 2.6298 3.0739 3.0800 3.1716 3.1720 3.3051 3.3070 6.5542 6.5548 6.6763 6.6771 7.1426 7.1426 7.7292 7.7309 7.8715 7.8756 8.0094 8.0105 8.0116 8.0226 8.5575 8.5711 8.6890 8.6908 9.0089 9.0115 10.0670 10.0680 10.3527 10.3648 10.5495 10.5629 10.8705 10.8739 k = 0.4737 0.3343-0.0000 ( 5688 PWs) bands (ev): -11.1229 -11.1217 -10.9979 -10.9966 2.1575 2.1598 2.2222 2.2247 2.6186 2.6231 3.0766 3.0855 3.1721 3.1727 3.3065 3.3092 6.5561 6.5569 6.6814 6.6826 7.1444 7.1445 7.7280 7.7304 7.8683 7.8745 7.9976 7.9993 7.9999 8.0157 8.5600 8.5795 8.6883 8.6910 9.0112 9.0151 10.0714 10.0730 10.3464 10.3642 10.5419 10.5617 10.8779 10.8830 k = 0.4649 0.3494-0.0000 ( 5700 PWs) bands (ev): -11.1217 -11.1201 -10.9994 -10.9977 2.1489 2.1512 2.2314 2.2341 2.6082 2.6138 3.0808 3.0920 3.1728 3.1736 3.3086 3.3120 6.5588 6.5598 6.6885 6.6902 7.1469 7.1470 7.7265 7.7297 7.8638 7.8719 7.9834 7.9840 7.9845 8.0061 8.5642 8.5891 8.6875 8.6912 9.0145 9.0195 10.0776 10.0797 10.3393 10.3624 10.5327 10.5585 10.8886 10.8954 k = 0.4561 0.3646-0.0000 ( 5700 PWs) bands (ev): -11.1201 -11.1181 -11.0012 -10.9992 2.1403 2.1426 2.2410 2.2438 2.5958 2.6022 3.0862 3.0991 3.1737 3.1747 3.3114 3.3154 6.5622 6.5636 6.6977 6.6998 7.1498 7.1499 7.7248 7.7286 7.8575 7.8671 7.9649 7.9650 7.9689 7.9948 8.5699 8.5992 8.6866 8.6913 9.0184 9.0245 10.0853 10.0881 10.3316 10.3598 10.5220 10.5535 10.9026 10.9110 k = 0.4474 0.3798-0.0000 ( 5714 PWs) bands (ev): -11.1182 -11.1158 -11.0035 -11.0010 2.1318 2.1340 2.2509 2.2537 2.5818 2.5888 3.0923 3.1066 3.1747 3.1760 3.3149 3.3193 6.5666 6.5681 6.7090 6.7114 7.1529 7.1530 7.7228 7.7272 7.8490 7.8592 7.9425 7.9425 7.9552 7.9830 8.5764 8.6093 8.6855 8.6913 9.0229 9.0299 10.0945 10.0981 10.3237 10.3565 10.5100 10.5466 10.9199 10.9299 k = 0.4386 0.3950-0.0000 ( 5724 PWs) bands (ev): -11.1158 -11.1130 -11.0061 -11.0032 2.1236 2.1257 2.2610 2.2638 2.5666 2.5739 3.0991 3.1141 3.1758 3.1774 3.3190 3.3236 6.5717 6.5735 6.7223 6.7250 7.1560 7.1562 7.7207 7.7254 7.8377 7.8471 7.9172 7.9174 7.9441 7.9720 8.5834 8.6192 8.6844 8.6913 9.0275 9.0353 10.1050 10.1093 10.3160 10.3530 10.4967 10.5380 10.9404 10.9518 k = 0.4298 0.4102-0.0000 ( 5718 PWs) bands (ev): -11.1131 -11.1100 -11.0090 -11.0057 2.1156 2.1176 2.2711 2.2740 2.5506 2.5579 3.1060 3.1214 3.1769 3.1789 3.3235 3.3282 6.5777 6.5796 6.7376 6.7406 7.1587 7.1590 7.7183 7.7233 7.8237 7.8311 7.8898 7.8903 7.9364 7.9625 8.5904 8.6284 8.6831 8.6912 9.0320 9.0404 10.1165 10.1217 10.3087 10.3496 10.4822 10.5278 10.9639 10.9767 k = 0.4211 0.4254-0.0000 ( 5718 PWs) bands (ev): -11.1101 -11.1065 -11.0122 -11.0086 2.1080 2.1099 2.2814 2.2842 2.5340 2.5412 3.1131 3.1283 3.1779 3.1804 3.3284 3.3330 6.5845 6.5866 6.7548 6.7580 7.1607 7.1610 7.7157 7.7207 7.8071 7.8118 7.8610 7.8619 7.9317 7.9550 8.5971 8.6367 8.6819 8.6912 9.0363 9.0451 10.1290 10.1350 10.3021 10.3466 10.4665 10.5160 10.9901 11.0042 k = 0.4123 0.4406-0.0000 ( 5720 PWs) bands (ev): -11.1067 -11.1028 -11.0159 -11.0119 2.1008 2.1025 2.2919 2.2946 2.5172 2.5242 3.1199 3.1346 3.1789 3.1819 3.3336 3.3379 6.5922 6.5944 6.7738 6.7773 7.1612 7.1616 7.7127 7.7175 7.7886 7.7908 7.8319 7.8332 7.9290 7.9492 8.6034 8.6441 8.6805 8.6911 9.0401 9.0491 10.1421 10.1491 10.2964 10.3442 10.4499 10.5029 11.0188 11.0339 k = 0.4035 0.4558-0.0000 ( 5722 PWs) bands (ev): -11.1029 -11.0986 -11.0198 -11.0154 2.0941 2.0957 2.3024 2.3050 2.5004 2.5070 3.1266 3.1403 3.1797 3.1833 3.3388 3.3428 6.6007 6.6029 6.7947 6.7984 7.1598 7.1603 7.7089 7.7134 7.7691 7.7692 7.8038 7.8055 7.9276 7.9448 8.6092 8.6505 8.6792 8.6910 9.0433 9.0523 10.1557 10.1637 10.2916 10.3426 10.4324 10.4885 11.0494 11.0654 k = 0.3947 0.4710-0.0000 ( 5720 PWs) bands (ev): -11.0988 -11.0942 -11.0240 -11.0193 2.0879 2.0894 2.3129 2.3155 2.4838 2.4899 3.1329 3.1454 3.1803 3.1846 3.3439 3.3474 6.6099 6.6122 6.8172 6.8210 7.1556 7.1562 7.7037 7.7075 7.7478 7.7495 7.7783 7.7806 7.9271 7.9416 8.6145 8.6559 8.6779 8.6910 9.0458 9.0546 10.1696 10.1787 10.2879 10.3417 10.4143 10.4733 11.0814 11.0981 k = 0.3860 0.4862-0.0000 ( 5712 PWs) bands (ev): -11.0944 -11.0895 -11.0286 -11.0236 2.0825 2.0838 2.3236 2.3261 2.4677 2.4732 3.1387 3.1498 3.1807 3.1857 3.3488 3.3517 6.6198 6.6220 6.8413 6.8452 7.1478 7.1485 7.6960 7.6990 7.7275 7.7305 7.7575 7.7605 7.9271 7.9391 8.6191 8.6603 8.6766 8.6910 9.0477 9.0560 10.1836 10.1937 10.2851 10.3415 10.3961 10.4573 11.1142 11.1312 k = 0.3772 0.5014-0.0000 ( 5708 PWs) bands (ev): -11.0898 -11.0845 -11.0334 -11.0281 2.0777 2.0788 2.3343 2.3367 2.4521 2.4571 3.1442 3.1535 3.1807 3.1866 3.3532 3.3556 6.6301 6.6323 6.8668 6.8707 7.1356 7.1365 7.6854 7.6877 7.7090 7.7125 7.7431 7.7466 7.9274 7.9371 8.6232 8.6639 8.6754 8.6910 9.0490 9.0565 10.1974 10.2087 10.2832 10.3410 10.3788 10.4411 11.1471 11.1638 k = 0.3684 0.5166-0.0000 ( 5696 PWs) bands (ev): -11.0848 -11.0793 -11.0385 -11.0329 2.0736 2.0746 2.3450 2.3473 2.4374 2.4417 3.1491 3.1565 3.1804 3.1873 3.3570 3.3590 6.6407 6.6427 6.8936 6.8974 7.1185 7.1195 7.6734 7.6754 7.6927 7.6963 7.7345 7.7380 7.9278 7.9354 8.6268 8.6667 8.6742 8.6910 9.0499 9.0563 10.2108 10.2234 10.2819 10.3370 10.3661 10.4251 11.1789 11.1948 k = 0.3596 0.5318-0.0000 ( 5700 PWs) bands (ev): -11.0796 -11.0738 -11.0439 -11.0380 2.0704 2.0712 2.3556 2.3578 2.4236 2.4271 3.1535 3.1588 3.1798 3.1877 3.3602 3.3616 6.6511 6.6529 6.9214 6.9251 7.0964 7.0975 7.6628 7.6649 7.6787 7.6822 7.7299 7.7329 7.9284 7.9340 8.6299 8.6689 8.6731 8.6910 9.0504 9.0556 10.2237 10.2375 10.2809 10.3251 10.3624 10.4098 11.2084 11.2223 k = 0.3509 0.5470-0.0000 ( 5700 PWs) bands (ev): -11.0742 -11.0682 -11.0494 -11.0433 2.0681 2.0686 2.3661 2.3683 2.4108 2.4137 3.1571 3.1604 3.1790 3.1880 3.3627 3.3635 6.6606 6.6619 6.9500 6.9535 7.0698 7.0711 7.6557 7.6579 7.6676 7.6706 7.7276 7.7297 7.9290 7.9327 8.6323 8.6704 8.6721 8.6909 9.0508 9.0545 10.2356 10.2509 10.2797 10.3087 10.3648 10.3961 11.2336 11.2440 k = 0.3421 0.5622-0.0000 ( 5700 PWs) bands (ev): -11.0689 -11.0625 -11.0550 -11.0486 2.0667 2.0670 2.3761 2.3784 2.3997 2.4015 3.1599 3.1613 3.1782 3.1881 3.3642 3.3647 6.6680 6.6687 6.9789 6.9824 7.0403 7.0418 7.6525 7.6551 7.6598 7.6619 7.7266 7.7278 7.9297 7.9315 8.6339 8.6713 8.6715 8.6908 9.0513 9.0532 10.2456 10.2626 10.2783 10.2924 10.3698 10.3846 11.2518 11.2574 k = 0.3333 0.5774-0.0000 ( 5700 PWs) bands (ev): -11.0653 -11.0588 -11.0588 -11.0522 2.0664 2.0664 2.3825 2.3857 2.3932 2.3932 3.1612 3.1612 3.1778 3.1881 3.3649 3.3649 6.6713 6.6713 7.0029 7.0081 7.0153 7.0153 7.6522 7.6562 7.6567 7.6567 7.7268 7.7268 7.9305 7.9305 8.6345 8.6714 8.6714 8.6907 9.0521 9.0521 10.2506 10.2684 10.2806 10.2807 10.3761 10.3761 11.2602 11.2602 k = 0.3333 0.5774-0.0000 ( 5700 PWs) bands (ev): -11.0653 -11.0588 -11.0588 -11.0522 2.0664 2.0664 2.3825 2.3857 2.3932 2.3932 3.1612 3.1612 3.1778 3.1881 3.3649 3.3649 6.6713 6.6713 7.0029 7.0081 7.0153 7.0153 7.6522 7.6562 7.6567 7.6567 7.7268 7.7268 7.9305 7.9305 8.6345 8.6714 8.6714 8.6907 9.0521 9.0521 10.2506 10.2684 10.2806 10.2807 10.3761 10.3761 11.2602 11.2602 k = 0.3246 0.5622-0.0000 ( 5700 PWs) bands (ev): -11.0692 -11.0624 -11.0551 -11.0483 2.0667 2.0670 2.3770 2.3788 2.3997 2.4002 3.1603 3.1608 3.1783 3.1881 3.3642 3.3646 6.6668 6.6677 6.9809 6.9847 7.0393 7.0410 7.6525 7.6545 7.6605 7.6615 7.7266 7.7278 7.9298 7.9315 8.6338 8.6706 8.6722 8.6908 9.0513 9.0533 10.2444 10.2650 10.2801 10.2896 10.3710 10.3833 11.2524 11.2571 k = 0.3158 0.5470-0.0000 ( 5702 PWs) bands (ev): -11.0754 -11.0684 -11.0492 -11.0422 2.0682 2.0688 2.3695 2.3704 2.4092 2.4098 3.1584 3.1586 3.1795 3.1881 3.3627 3.3634 6.6518 6.6537 6.9608 6.9651 7.0683 7.0696 7.6556 7.6562 7.6687 7.6698 7.7271 7.7296 7.9294 7.9328 8.6316 8.6688 8.6739 8.6913 9.0512 9.0553 10.2320 10.2586 10.2864 10.2993 10.3690 10.3911 11.2361 11.2435 k = 0.3070 0.5318-0.0000 ( 5698 PWs) bands (ev): -11.0820 -11.0749 -11.0428 -11.0357 2.0708 2.0716 2.3630 2.3632 2.4188 2.4194 3.1550 3.1555 3.1812 3.1881 3.3602 3.3613 6.6241 6.6268 6.9508 6.9558 7.0970 7.0977 7.6616 7.6623 7.6797 7.6807 7.7284 7.7322 7.9295 7.9344 8.6280 8.6656 8.6766 8.6923 9.0519 9.0582 10.2193 10.2513 10.2938 10.3084 10.3696 10.3992 11.2136 11.2221 k = 0.2982 0.5166-0.0000 ( 5702 PWs) bands (ev): -11.0889 -11.0817 -11.0362 -11.0289 2.0745 2.0757 2.3573 2.3578 2.4282 2.4286 3.1504 3.1518 3.1831 3.1881 3.3568 3.3582 6.5838 6.5870 6.9519 6.9572 7.1249 7.1249 7.6708 7.6727 7.6928 7.6937 7.7305 7.7356 7.9302 7.9367 8.6229 8.6612 8.6802 8.6939 9.0537 9.0620 10.2081 10.2442 10.3009 10.3168 10.3719 10.4077 11.1867 11.1952 k = 0.2895 0.5014-0.0000 ( 5716 PWs) bands (ev): -11.0959 -11.0886 -11.0295 -11.0221 2.0794 2.0809 2.3528 2.3540 2.4372 2.4374 3.1450 3.1474 3.1848 3.1881 3.3525 3.3543 6.5331 6.5365 6.9623 6.9676 7.1512 7.1519 7.6834 7.6866 7.7077 7.7082 7.7335 7.7400 7.9319 7.9397 8.6165 8.6555 8.6847 8.6961 9.0569 9.0671 10.1990 10.2382 10.3073 10.3244 10.3754 10.4162 11.1566 11.1642 k = 0.2807 0.4862-0.0000 ( 5710 PWs) bands (ev): -11.1031 -11.0957 -11.0227 -11.0152 2.0855 2.0873 2.3498 2.3516 2.4456 2.4457 3.1389 3.1422 3.1863 3.1878 3.3474 3.3495 6.4748 6.4782 6.9797 6.9849 7.1765 7.1779 7.6992 7.7036 7.7236 7.7238 7.7377 7.7453 7.9348 7.9437 8.6090 8.6486 8.6901 8.6990 9.0616 9.0735 10.1924 10.2338 10.3128 10.3310 10.3797 10.4249 11.1238 11.1303 k = 0.2719 0.4710-0.0000 ( 5714 PWs) bands (ev): -11.1104 -11.1029 -11.0158 -11.0082 2.0928 2.0950 2.3483 2.3507 2.4534 2.4535 3.1324 3.1365 3.1874 3.1876 3.3414 3.3440 6.4109 6.4142 7.0024 7.0074 7.2008 7.2028 7.7174 7.7229 7.7381 7.7405 7.7445 7.7521 7.9392 7.9491 8.6005 8.6404 8.6963 8.7026 9.0679 9.0813 10.1886 10.2315 10.3175 10.3368 10.3845 10.4335 11.0888 11.0938 k = 0.2632 0.4558-0.0000 ( 5722 PWs) bands (ev): -11.1178 -11.1103 -11.0088 -11.0012 2.1013 2.1038 2.3482 2.3511 2.4604 2.4606 3.1253 3.1303 3.1867 3.1886 3.3348 3.3378 6.3431 6.3462 7.0289 7.0337 7.2243 7.2268 7.7371 7.7431 7.7467 7.7556 7.7591 7.7629 7.9456 7.9561 8.5911 8.6311 8.7034 8.7073 9.0762 9.0908 10.1878 10.2315 10.3213 10.3417 10.3896 10.4420 11.0519 11.0551 k = 0.2544 0.4406-0.0000 ( 5718 PWs) bands (ev): -11.1252 -11.1177 -11.0018 -10.9941 2.1111 2.1140 2.3495 2.3530 2.4667 2.4670 3.1180 3.1237 3.1857 3.1893 3.3275 3.3311 6.2725 6.2754 7.0585 7.0631 7.2470 7.2500 7.7522 7.7594 7.7602 7.7694 7.7763 7.7803 7.9542 7.9651 8.5808 8.6207 8.7117 8.7131 9.0865 9.1020 10.1899 10.2339 10.3243 10.3457 10.3950 10.4503 11.0131 11.0146 k = 0.2456 0.4254-0.0000 ( 5708 PWs) bands (ev): -11.1327 -11.1252 -10.9948 -10.9871 2.1221 2.1253 2.3523 2.3563 2.4721 2.4725 3.1104 3.1169 3.1843 3.1896 3.3197 3.3239 6.1999 6.2026 7.0906 7.0951 7.2692 7.2725 7.7605 7.7714 7.7794 7.7878 7.7940 7.8000 7.9656 7.9765 8.5698 8.6093 8.7204 8.7214 9.0991 9.1152 10.1950 10.2388 10.3266 10.3489 10.4005 10.4583 10.9724 10.9727 k = 0.2368 0.4102-0.0000 ( 5704 PWs) bands (ev): -11.1402 -11.1328 -10.9878 -10.9801 2.1343 2.1378 2.3565 2.3610 2.4766 2.4770 3.1027 3.1099 3.1824 3.1895 3.3114 3.3164 6.1260 6.1284 7.1248 7.1290 7.2909 7.2944 7.7693 7.7817 7.7985 7.8065 7.8121 7.8201 7.9798 7.9904 8.5581 8.5969 8.7295 8.7327 9.1140 9.1304 10.2030 10.2461 10.3281 10.3513 10.4062 10.4660 10.9288 10.9309 k = 0.2281 0.3950-0.0000 ( 5706 PWs) bands (ev): -11.1477 -11.1403 -10.9808 -10.9732 2.1477 2.1515 2.3620 2.3669 2.4801 2.4805 3.0950 3.1029 3.1799 3.1888 3.3028 3.3087 6.0511 6.0533 7.1608 7.1648 7.3124 7.3158 7.7790 7.7926 7.8161 7.8247 7.8301 7.8396 7.9967 8.0066 8.5458 8.5837 8.7409 8.7461 9.1314 9.1479 10.2137 10.2555 10.3291 10.3531 10.4120 10.4733 10.8841 10.8879 k = 0.2193 0.3798-0.0000 ( 5702 PWs) bands (ev): -11.1552 -11.1479 -10.9739 -10.9663 2.1623 2.1664 2.3688 2.3742 2.4826 2.4828 3.0874 3.0960 3.1768 3.1876 3.2940 3.3010 5.9758 5.9777 7.1982 7.2020 7.3336 7.3369 7.7897 7.8043 7.8322 7.8422 7.8477 7.8577 8.0158 8.0248 8.5330 8.5696 8.7549 8.7618 9.1514 9.1677 10.2270 10.2667 10.3295 10.3543 10.4180 10.4801 10.8384 10.8440 k = 0.2105 0.3646-0.0000 ( 5704 PWs) bands (ev): -11.1626 -11.1554 -10.9671 -10.9595 2.1779 2.1823 2.3768 2.3827 2.4839 2.4841 3.0800 3.0892 3.1729 3.1856 3.2853 3.2934 5.9004 5.9021 7.2368 7.2405 7.3546 7.3577 7.8013 7.8167 7.8472 7.8594 7.8646 7.8742 8.0363 8.0441 8.5197 8.5549 8.7720 8.7801 9.1740 9.1900 10.2424 10.2790 10.3295 10.3551 10.4245 10.4864 10.7923 10.7995 k = 0.2018 0.3494-0.0000 ( 5700 PWs) bands (ev): -11.1700 -11.1629 -10.9603 -10.9529 2.1947 2.1993 2.3860 2.3923 2.4841 2.4842 3.0728 3.0827 3.1681 3.1828 3.2769 3.2861 5.8252 5.8266 7.2765 7.2800 7.3754 7.3780 7.8138 7.8299 7.8614 7.8762 7.8809 7.8894 8.0572 8.0638 8.5061 8.5397 8.7924 8.8015 9.1994 9.2148 10.2595 10.2920 10.3290 10.3556 10.4317 10.4921 10.7460 10.7548 k = 0.1930 0.3343-0.0000 ( 5704 PWs) bands (ev): -11.1772 -11.1703 -10.9537 -10.9464 2.2124 2.2172 2.3963 2.4030 2.4831 2.4834 3.0659 3.0765 3.1624 3.1789 3.2690 3.2793 5.7505 5.7516 7.3170 7.3203 7.3959 7.3980 7.8272 7.8437 7.8749 7.8927 7.8966 7.9034 8.0778 8.0829 8.4923 8.5241 8.8163 8.8260 9.2274 9.2422 10.2777 10.3045 10.3283 10.3556 10.4402 10.4972 10.6999 10.7103 k = 0.1842 0.3191-0.0000 ( 5708 PWs) bands (ev): -11.1844 -11.1776 -10.9472 -10.9400 2.2311 2.2360 2.4077 2.4147 2.4810 2.4816 3.0595 3.0706 3.1557 3.1738 3.2618 3.2731 5.6766 5.6775 7.3580 7.3611 7.4160 7.4174 7.8413 7.8581 7.8880 7.9091 7.9119 7.9164 8.0975 8.1011 8.4784 8.5082 8.8439 8.8537 9.2580 9.2720 10.2959 10.3157 10.3277 10.3553 10.4505 10.5020 10.6544 10.6664 k = 0.1754 0.3039-0.0000 ( 5708 PWs) bands (ev): -11.1914 -11.1847 -10.9408 -10.9338 2.2505 2.2554 2.4200 2.4273 2.4779 2.4789 3.0534 3.0651 3.1479 3.1674 3.2555 3.2676 5.6037 5.6043 7.3994 7.4022 7.4357 7.4362 7.8560 7.8728 7.9008 7.9252 7.9267 7.9288 8.1161 8.1181 8.4644 8.4922 8.8748 8.8845 9.2911 9.3043 10.3105 10.3245 10.3302 10.3545 10.4631 10.5065 10.6101 10.6236 k = 0.1667 0.2887-0.0000 ( 5700 PWs) bands (ev): -11.1982 -11.1917 -10.9347 -10.9279 2.2705 2.2753 2.4331 2.4406 2.4742 2.4756 3.0477 3.0599 3.1393 3.1596 3.2502 3.2627 5.5320 5.5325 7.4408 7.4428 7.4542 7.4553 7.8712 7.8878 7.9132 7.9391 7.9413 7.9423 8.1335 8.1340 8.4507 8.4763 8.9089 8.9181 9.3265 9.3389 10.3140 10.3303 10.3420 10.3531 10.4782 10.5109 10.5674 10.5828 k = 0.1579 0.2735-0.0000 ( 5692 PWs) bands (ev): -11.2048 -11.1986 -10.9287 -10.9221 2.2909 2.2954 2.4469 2.4540 2.4707 2.4721 3.0423 3.0550 3.1297 3.1506 3.2460 3.2585 5.4619 5.4622 7.4713 7.4714 7.4821 7.4859 7.8866 7.9028 7.9251 7.9497 7.9556 7.9582 8.1493 8.1500 8.4374 8.4607 8.9455 8.9541 9.3640 9.3756 10.3108 10.3324 10.3512 10.3576 10.4956 10.5141 10.5270 10.5458 k = 0.1491 0.2583-0.0000 ( 5684 PWs) bands (ev): -11.2112 -11.2052 -10.9229 -10.9165 2.3113 2.3152 2.4609 2.4617 2.4692 2.4733 3.0373 3.0503 3.1193 3.1404 3.2426 3.2550 5.3936 5.3936 7.4875 7.4892 7.5229 7.5261 7.9022 7.9176 7.9363 7.9588 7.9695 7.9742 8.1644 8.1661 8.4247 8.4457 8.9842 8.9920 9.4033 9.4141 10.3047 10.3302 10.3487 10.3716 10.4899 10.5007 10.5146 10.5296 k = 0.1404 0.2431-0.0000 ( 5678 PWs) bands (ev): -11.2173 -11.2116 -10.9173 -10.9112 2.3309 2.3339 2.4597 2.4653 2.4773 2.4869 3.0324 3.0457 3.1084 3.1294 3.2401 3.2520 5.3271 5.3273 7.5027 7.5055 7.5630 7.5660 7.9176 7.9319 7.9467 7.9666 7.9829 7.9900 8.1801 8.1824 8.4128 8.4314 9.0241 9.0311 9.4442 9.4543 10.2958 10.3229 10.3457 10.3822 10.4575 10.4706 10.5341 10.5351 k = 0.1316 0.2279-0.0000 ( 5664 PWs) bands (ev): -11.2232 -11.2178 -10.9120 -10.9062 2.3488 2.3503 2.4579 2.4654 2.4926 2.5023 3.0277 3.0411 3.0970 3.1176 3.2382 3.2495 5.2629 5.2632 7.5167 7.5205 7.6022 7.6050 7.9325 7.9454 7.9561 7.9730 7.9957 8.0055 8.1966 8.1991 8.4021 8.4182 9.0647 9.0709 9.4865 9.4958 10.2838 10.3099 10.3422 10.3885 10.4309 10.4431 10.5436 10.5530 k = 0.1228 0.2127-0.0000 ( 5658 PWs) bands (ev): -11.2288 -11.2237 -10.9070 -10.9014 2.3627 2.3630 2.4596 2.4692 2.5084 2.5184 3.0230 3.0364 3.0852 3.1053 3.2368 3.2475 5.2011 5.2015 7.5295 7.5343 7.6401 7.6428 7.9465 7.9576 7.9646 7.9786 8.0080 8.0205 8.2143 8.2168 8.3928 8.4064 9.1053 9.1106 9.5297 9.5384 10.2685 10.2914 10.3379 10.3898 10.4106 10.4208 10.5521 10.5693 k = 0.1140 0.1975-0.0000 ( 5658 PWs) bands (ev): -11.2341 -11.2293 -10.9022 -10.8969 2.3698 2.3717 2.4668 2.4782 2.5244 2.5346 3.0183 3.0315 3.0734 3.0927 3.2358 3.2458 5.1422 5.1427 7.5411 7.5468 7.6765 7.6791 7.9587 7.9673 7.9727 7.9843 8.0195 8.0346 8.2332 8.2354 8.3853 8.3964 9.1452 9.1496 9.5736 9.5817 10.2502 10.2686 10.3330 10.3847 10.3957 10.4058 10.5570 10.5796 k = 0.1053 0.1823-0.0000 ( 5668 PWs) bands (ev): -11.2391 -11.2346 -10.8976 -10.8928 2.3718 2.3744 2.4800 2.4925 2.5406 2.5509 3.0134 3.0261 3.0616 3.0799 3.2351 3.2444 5.0862 5.0868 7.5515 7.5580 7.7114 7.7137 7.9678 7.9731 7.9816 7.9921 8.0300 8.0474 8.2530 8.2547 8.3799 8.3886 9.1839 9.1875 9.6179 9.6255 10.2297 10.2437 10.3274 10.3742 10.3842 10.3970 10.5534 10.5777 k = 0.0965 0.1671-0.0000 ( 5668 PWs) bands (ev): -11.2437 -11.2395 -10.8934 -10.8889 2.3699 2.3726 2.4979 2.5105 2.5567 2.5671 3.0081 3.0201 3.0501 3.0670 3.2347 3.2433 5.0334 5.0341 7.5607 7.5677 7.7444 7.7465 7.9733 7.9754 7.9919 8.0014 8.0391 8.0583 8.2733 8.2746 8.3769 8.3833 9.2209 9.2238 9.6623 9.6694 10.2083 10.2186 10.3215 10.3626 10.3745 10.3899 10.5370 10.5586 k = 0.0877 0.1519-0.0000 ( 5674 PWs) bands (ev): -11.2480 -11.2441 -10.8895 -10.8853 2.3657 2.3682 2.5183 2.5309 2.5726 2.5831 3.0026 3.0133 3.0391 3.0543 3.2345 3.2423 4.9842 4.9849 7.5687 7.5761 7.7754 7.7773 7.9761 7.9766 8.0025 8.0111 8.0465 8.0670 8.2937 8.2945 8.3767 8.3809 9.2557 9.2579 9.7064 9.7131 10.1869 10.1943 10.3153 10.3515 10.3656 10.3823 10.5095 10.5273 k = 0.0789 0.1367-0.0000 ( 5686 PWs) bands (ev): -11.2519 -11.2484 -10.8859 -10.8821 2.3603 2.3625 2.5400 2.5522 2.5882 2.5986 2.9966 3.0057 3.0288 3.0418 3.2345 3.2415 4.9387 4.9394 7.5756 7.5831 7.8045 7.8060 7.9760 7.9786 8.0127 8.0204 8.0517 8.0728 8.3134 8.3139 8.3792 8.3816 9.2879 9.2896 9.7501 9.7563 10.1665 10.1717 10.3090 10.3410 10.3571 10.3739 10.4757 10.4906 k = 0.0702 0.1215-0.0000 ( 5686 PWs) bands (ev): -11.2554 -11.2522 -10.8827 -10.8792 2.3544 2.3563 2.5620 2.5738 2.6033 2.6135 2.9902 2.9973 3.0193 3.0297 3.2346 3.2409 4.8972 4.8979 7.5815 7.5889 7.8314 7.8326 7.9756 7.9800 8.0222 8.0290 8.0545 8.0757 8.3320 8.3322 8.3843 8.3854 9.3173 9.3185 9.7930 9.7988 10.1476 10.1511 10.3027 10.3312 10.3487 10.3647 10.4393 10.4523 k = 0.0614 0.1064-0.0000 ( 5698 PWs) bands (ev): -11.2585 -11.2557 -10.8797 -10.8767 2.3486 2.3501 2.5836 2.5948 2.6177 2.6275 2.9835 2.9884 3.0105 3.0183 3.2348 3.2403 4.8599 4.8605 7.5864 7.5934 7.8562 7.8570 7.9755 7.9811 8.0309 8.0369 8.0549 8.0757 8.3488 8.3489 8.3918 8.3920 9.3437 9.3445 9.8349 9.8403 10.1308 10.1328 10.2965 10.3219 10.3405 10.3546 10.4027 10.4139 k = 0.0526 0.0912-0.0000 ( 5686 PWs) bands (ev): -11.2611 -11.2588 -10.8771 -10.8745 2.3431 2.3444 2.6043 2.6147 2.6312 2.6404 2.9765 2.9796 3.0022 3.0076 3.2351 3.2399 4.8271 4.8276 7.5904 7.5969 7.8787 7.8791 7.9757 7.9823 8.0385 8.0439 8.0531 8.0728 8.3635 8.3637 8.4006 8.4010 9.3669 9.3673 9.8755 9.8805 10.1162 10.1171 10.2900 10.3132 10.3328 10.3417 10.3690 10.3766 k = 0.0439 0.0760-0.0000 ( 5688 PWs) bands (ev): -11.2634 -11.2614 -10.8749 -10.8727 2.3382 2.3392 2.6235 2.6329 2.6436 2.6519 2.9696 2.9712 2.9945 2.9979 3.2354 3.2394 4.7989 4.7994 7.5937 7.5995 7.8987 7.8988 7.9766 7.9841 8.0442 8.0499 8.0500 8.0676 8.3760 8.3762 8.4102 8.4109 9.3866 9.3868 9.9146 9.9191 10.1043 10.1043 10.2823 10.3052 10.3177 10.3258 10.3418 10.3472 k = 0.0351 0.0608-0.0000 ( 5688 PWs) bands (ev): -11.2652 -11.2636 -10.8730 -10.8713 2.3339 2.3347 2.6407 2.6488 2.6546 2.6617 2.9630 2.9636 2.9874 2.9895 3.2358 3.2390 4.7756 4.7760 7.5964 7.6012 7.9157 7.9159 7.9785 7.9869 8.0418 8.0523 8.0547 8.0605 8.3864 8.3865 8.4197 8.4204 9.4029 9.4030 9.9516 9.9553 10.0947 10.0957 10.2700 10.2841 10.2987 10.3132 10.3200 10.3361 k = 0.0263 0.0456-0.0000 ( 5691 PWs) bands (ev): -11.2666 -11.2654 -10.8715 -10.8702 2.3305 2.3311 2.6553 2.6614 2.6643 2.6696 2.9571 2.9573 2.9813 2.9824 3.2362 3.2386 4.7572 4.7576 7.5984 7.6022 7.9294 7.9296 7.9821 7.9914 8.0346 8.0511 8.0566 8.0590 8.3946 8.3947 8.4281 8.4286 9.4157 9.4157 9.9852 9.9879 10.0892 10.0913 10.2477 10.2499 10.2929 10.2967 10.3158 10.3281 k = 0.0175 0.0304-0.0000 ( 5695 PWs) bands (ev): -11.2675 -11.2667 -10.8704 -10.8695 2.3281 2.3285 2.6667 2.6699 2.6724 2.6751 2.9525 2.9526 2.9765 2.9770 3.2366 3.2382 4.7441 4.7443 7.6000 7.6026 7.9391 7.9392 7.9880 7.9982 8.0262 8.0411 8.0600 8.0616 8.4007 8.4007 8.4345 8.4348 9.4248 9.4248 10.0125 10.0138 10.0898 10.0932 10.2174 10.2193 10.2887 10.2894 10.3133 10.3218 k = 0.0088 0.0152-0.0000 ( 5697 PWs) bands (ev): -11.2680 -11.2676 -10.8696 -10.8691 2.3266 2.3268 2.6742 2.6750 2.6777 2.6782 2.9496 2.9496 2.9734 2.9736 3.2371 3.2379 4.7362 4.7363 7.6013 7.6025 7.9446 7.9446 7.9959 8.0063 8.0177 8.0304 8.0622 8.0630 8.4044 8.4044 8.4385 8.4387 9.4303 9.4303 10.0290 10.0292 10.0985 10.1019 10.1902 10.1928 10.2861 10.2861 10.3128 10.3171 k = 0.0000 0.0000 0.0000 ( 5693 PWs) bands (ev): -11.2680 -11.2680 -10.8692 -10.8692 2.3262 2.3262 2.6769 2.6769 2.6792 2.6792 2.9486 2.9486 2.9724 2.9724 3.2375 3.2375 4.7336 4.7336 7.6021 7.6021 7.9463 7.9463 8.0049 8.0049 8.0199 8.0199 8.0632 8.0632 8.4056 8.4056 8.4399 8.4399 9.4321 9.4321 10.0338 10.0338 10.1073 10.1073 10.1789 10.1789 10.2852 10.2852 10.3140 10.3140 k = 0.0000 0.0000 0.0000 ( 5693 PWs) bands (ev): -11.2680 -11.2680 -10.8692 -10.8692 2.3262 2.3262 2.6769 2.6769 2.6792 2.6792 2.9486 2.9486 2.9724 2.9724 3.2375 3.2375 4.7336 4.7336 7.6021 7.6021 7.9463 7.9463 8.0049 8.0049 8.0199 8.0199 8.0632 8.0632 8.4056 8.4056 8.4399 8.4399 9.4321 9.4321 10.0338 10.0338 10.1073 10.1073 10.1789 10.1789 10.2852 10.2852 10.3140 10.3140 k = 0.0000 0.0000 0.0175 ( 5699 PWs) bands (ev): -11.2682 -11.2674 -10.8698 -10.8690 2.3259 2.3272 2.6470 2.6499 2.7069 2.7085 2.9155 2.9381 2.9811 3.0061 3.2356 3.2363 4.7366 4.7371 7.6010 7.6042 7.9311 7.9636 7.9917 8.0140 8.0181 8.0295 8.0627 8.0648 8.3916 8.4209 8.4252 8.4559 9.4308 9.4314 10.0314 10.0325 10.1035 10.1065 10.1776 10.1779 10.2328 10.2619 10.3369 10.3653 k = 0.0000 0.0000 0.0349 ( 5710 PWs) bands (ev): -11.2677 -11.2662 -10.8710 -10.8693 2.3262 2.3288 2.6172 2.6208 2.7370 2.7379 2.8819 2.9034 3.0130 3.0390 3.2306 3.2320 4.7461 4.7472 7.6010 7.6074 7.9182 7.9793 7.9831 8.0192 8.0195 8.0470 8.0632 8.0673 8.3788 8.4117 8.4374 8.4730 9.4273 9.4286 10.0252 10.0273 10.0955 10.1013 10.1738 10.1743 10.1806 10.2096 10.3869 10.4143 k = 0.0000 0.0000 0.0524 ( 5704 PWs) bands (ev): -11.2667 -11.2644 -10.8726 -10.8700 2.3273 2.3311 2.5876 2.5919 2.7669 2.7671 2.8481 2.8683 3.0441 3.0711 3.2226 3.2248 4.7620 4.7636 7.6020 7.6115 7.9074 7.9687 8.0047 8.0230 8.0248 8.0646 8.0679 8.0707 8.3671 8.3993 8.4552 8.4914 9.4217 9.4237 10.0154 10.0185 10.0835 10.0917 10.1291 10.1577 10.1676 10.1683 10.4325 10.4590 k = 0.0000 0.0000 0.0699 ( 5716 PWs) bands (ev): -11.2652 -11.2621 -10.8747 -10.8712 2.3289 2.3340 2.5584 2.5634 2.7962 2.7968 2.8140 2.8329 3.0744 3.1023 3.2119 3.2148 4.7841 4.7862 7.6039 7.6164 7.8987 7.9601 8.0284 8.0285 8.0318 8.0671 8.0752 8.0913 8.3566 8.3881 8.4742 8.5109 9.4141 9.4166 10.0025 10.0063 10.0681 10.0783 10.0785 10.1068 10.1590 10.1596 10.4694 10.4959 k = 0.0000 0.0000 0.0874 ( 5716 PWs) bands (ev): -11.2632 -11.2593 -10.8772 -10.8729 2.3313 2.3376 2.5296 2.5352 2.7798 2.7975 2.8251 2.8264 3.1036 3.1324 3.1987 3.2022 4.8122 4.8147 7.6066 7.6220 7.8922 7.9535 8.0355 8.0404 8.0543 8.0706 8.0805 8.1168 8.3473 8.3780 8.4944 8.5317 9.4045 9.4076 9.9867 9.9910 10.0291 10.0496 10.0570 10.0614 10.1478 10.1484 10.4909 10.5206 k = 0.0000 0.0000 0.1048 ( 5728 PWs) bands (ev): -11.2606 -11.2559 -10.8802 -10.8751 2.3343 2.3418 2.5012 2.5075 2.7457 2.7620 2.8537 2.8557 3.1318 3.1614 3.1831 3.1874 4.8459 4.8489 7.6099 7.6282 7.8878 7.9489 8.0443 8.0505 8.0751 8.0821 8.0868 8.1444 8.3390 8.3689 8.5158 8.5536 9.3930 9.3965 9.9684 9.9730 9.9812 10.0085 10.0286 10.0416 10.1342 10.1345 10.4931 10.5297 k = 0.0000 0.0000 0.1223 ( 5728 PWs) bands (ev): -11.2575 -11.2520 -10.8837 -10.8777 2.3379 2.3466 2.4735 2.4803 2.7116 2.7267 2.8820 2.8847 3.1588 3.1656 3.1707 3.1891 4.8851 4.8884 7.6137 7.6345 7.8855 7.9463 8.0546 8.0622 8.0807 8.0940 8.1119 8.1740 8.3318 8.3608 8.5384 8.5767 9.3796 9.3836 9.9345 9.9482 9.9527 9.9616 10.0055 10.0195 10.1180 10.1181 10.4793 10.5234 k = 0.0000 0.0000 0.1398 ( 5716 PWs) bands (ev): -11.2538 -11.2477 -10.8875 -10.8808 2.3422 2.3521 2.4464 2.4538 2.6778 2.6915 2.9099 2.9132 3.1464 3.1522 3.1845 3.2155 4.9293 4.9329 7.6176 7.6407 7.8852 7.9457 8.0665 8.0753 8.0873 8.1021 8.1437 8.2055 8.3255 8.3537 8.5621 8.6009 9.3645 9.3688 9.8897 9.9164 9.9261 9.9305 9.9808 9.9953 10.0992 10.0993 10.4552 10.5051 k = 0.0000 0.0000 0.1573 ( 5704 PWs) bands (ev): -11.2497 -11.2428 -10.8919 -10.8843 2.3472 2.3582 2.4200 2.4279 2.6444 2.6568 2.9373 2.9413 3.1258 3.1323 3.2089 3.2404 4.9783 4.9821 7.6213 7.6465 7.8868 7.9469 8.0797 8.0898 8.0949 8.1109 8.1773 8.2389 8.3201 8.3474 8.5868 8.6261 9.3479 9.3525 9.8465 9.8730 9.9027 9.9068 9.9548 9.9697 10.0780 10.0783 10.4246 10.4782 k = 0.0000 0.0000 0.1747 ( 5704 PWs) bands (ev): -11.2451 -11.2375 -10.8966 -10.8883 2.3528 2.3649 2.3944 2.4029 2.6114 2.6225 2.9642 2.9687 3.1041 3.1112 3.2320 3.2639 5.0317 5.0357 7.6246 7.6515 7.8903 7.9499 8.0943 8.1037 8.1056 8.1205 8.2127 8.2740 8.3155 8.3419 8.6126 8.6523 9.3300 9.3348 9.8052 9.8315 9.8782 9.8820 9.9279 9.9430 10.0545 10.0551 10.3895 10.4453 k = 0.0000 0.0000 0.1922 ( 5704 PWs) bands (ev): -11.2400 -11.2317 -10.9018 -10.8928 2.3591 2.3698 2.3723 2.3787 2.5790 2.5888 2.9906 2.9952 3.0819 3.0891 3.2535 3.2859 5.0893 5.0934 7.6269 7.6550 7.8957 7.9546 8.1100 8.1135 8.1226 8.1307 8.2499 8.3109 8.3116 8.3371 8.6393 8.6795 9.3112 9.3161 9.7657 9.7920 9.8530 9.8563 9.9003 9.9155 10.0289 10.0297 10.3511 10.4080 k = 0.0000 0.0000 0.2097 ( 5704 PWs) bands (ev): -11.2344 -11.2254 -10.9073 -10.8976 2.3461 2.3555 2.3661 2.3802 2.5472 2.5557 3.0164 3.0193 3.0607 3.0664 3.2736 3.3062 5.1508 5.1549 7.6277 7.6565 7.9027 7.9610 8.1243 8.1268 8.1406 8.1416 8.2887 8.3083 8.3330 8.3495 8.6668 8.7075 9.2919 9.2968 9.7281 9.7545 9.8272 9.8301 9.8723 9.8874 10.0014 10.0024 10.3100 10.3673 k = 0.0000 0.0000 0.2272 ( 5716 PWs) bands (ev): -11.2284 -11.2188 -10.9133 -10.9029 2.3235 2.3333 2.3737 2.3887 2.5162 2.5235 3.0254 3.0416 3.0431 3.0564 3.2921 3.3249 5.2160 5.2201 7.6266 7.6555 7.9114 7.9689 8.1362 8.1445 8.1529 8.1595 8.3055 8.3291 8.3293 8.3896 8.6952 8.7363 9.2725 9.2773 9.6925 9.7191 9.8012 9.8034 9.8441 9.8590 9.9721 9.9732 10.2667 10.3241 k = 0.0000 0.0000 0.2446 ( 5704 PWs) bands (ev): -11.2220 -11.2117 -10.9196 -10.9086 2.3019 2.3122 2.3819 2.3978 2.4860 2.4921 3.0052 3.0194 3.0662 3.0774 3.3090 3.3419 5.2846 5.2886 7.6228 7.6513 7.9216 7.9782 8.1491 8.1630 8.1646 8.1791 8.3031 8.3261 8.3710 8.4312 8.7243 8.7658 9.2536 9.2583 9.6589 9.6859 9.7750 9.7766 9.8158 9.8305 9.9412 9.9425 10.2216 10.2786 k = 0.0000 0.0000 0.2621 ( 5692 PWs) bands (ev): -11.2151 -11.2043 -10.9264 -10.9147 2.2816 2.2922 2.3908 2.4072 2.4568 2.4619 2.9813 2.9955 3.0900 3.1011 3.3243 3.3573 5.3564 5.3603 7.6157 7.6431 7.9332 7.9888 8.1630 8.1767 8.1819 8.1992 8.3009 8.3232 8.4143 8.4742 8.7539 8.7959 9.2358 9.2403 9.6274 9.6548 9.7489 9.7498 9.7877 9.8020 9.9089 9.9104 10.1749 10.2314 k = 0.0000 0.0000 0.2796 ( 5704 PWs) bands (ev): -11.2079 -11.1965 -10.9334 -10.9212 2.2625 2.2734 2.4003 2.4159 2.4286 2.4341 2.9568 2.9715 3.1131 3.1247 3.3380 3.3709 5.4311 5.4349 7.6045 7.6304 7.9461 8.0005 8.1777 8.1890 8.2012 8.2196 8.2988 8.3205 8.4588 8.5185 8.7840 8.8264 9.2197 9.2240 9.5981 9.6260 9.7230 9.7231 9.7599 9.7736 9.8755 9.8772 10.1268 10.1827 k = 0.0000 0.0000 0.2970 ( 5680 PWs) bands (ev): -11.2003 -11.1883 -10.9408 -10.9280 2.2447 2.2559 2.4014 2.4021 2.4105 2.4306 2.9321 2.9474 3.1355 3.1477 3.3500 3.3828 5.5086 5.5122 7.5887 7.6124 7.9602 8.0133 8.1932 8.2015 8.2207 8.2402 8.2967 8.3179 8.5046 8.5640 8.8145 8.8573 9.2060 9.2100 9.5709 9.5994 9.6966 9.6974 9.7325 9.7453 9.8412 9.8430 10.0776 10.1328 k = 0.0000 0.0000 0.3145 ( 5680 PWs) bands (ev): -11.1924 -11.1798 -10.9485 -10.9352 2.2283 2.2397 2.3755 2.3758 2.4213 2.4413 2.9074 2.9234 3.1571 3.1701 3.3604 3.3930 5.5887 5.5921 7.5674 7.5886 7.9752 8.0271 8.2094 8.2143 8.2400 8.2606 8.2945 8.3152 8.5514 8.6106 8.8453 8.8885 9.1952 9.1990 9.5460 9.5752 9.6704 9.6723 9.7055 9.7172 9.8064 9.8083 10.0275 10.0820 k = 0.0000 0.0000 0.3320 ( 5668 PWs) bands (ev): -11.1841 -11.1711 -10.9566 -10.9428 2.2133 2.2249 2.3502 2.3508 2.4327 2.4532 2.8828 2.8996 3.1779 3.1917 3.3692 3.4014 5.6711 5.6742 7.5401 7.5585 7.9911 8.0415 8.2262 8.2271 8.2589 8.2806 8.2919 8.3124 8.5992 8.6581 8.8761 8.9197 9.1877 9.1914 9.5233 9.5532 9.6445 9.6478 9.6791 9.6893 9.7711 9.7732 9.9767 10.0304 k = 0.0000 0.0000 0.3495 ( 5668 PWs) bands (ev): -11.1756 -11.1621 -10.9649 -10.9507 2.1998 2.2116 2.3258 2.3273 2.4448 2.4657 2.8585 2.8760 3.1980 3.2126 3.3763 3.4082 5.7557 5.7585 7.5064 7.5220 8.0078 8.0566 8.2401 8.2434 8.2772 8.2889 8.2999 8.3094 8.6478 8.7064 8.9068 8.9508 9.1840 9.1875 9.5030 9.5337 9.6191 9.6239 9.6533 9.6615 9.7359 9.7380 9.9253 9.9782 k = 0.0000 0.0000 0.3669 ( 5656 PWs) bands (ev): -11.1668 -11.1528 -10.9735 -10.9588 2.1878 2.1997 2.3027 2.3053 2.4574 2.4789 2.8344 2.8526 3.2172 3.2326 3.3819 3.4133 5.8422 5.8447 7.4660 7.4788 8.0250 8.0722 8.2531 8.2607 8.2852 8.2946 8.3062 8.3183 8.6970 8.7554 8.9372 8.9817 9.1843 9.1876 9.4852 9.5165 9.5940 9.6009 9.6280 9.6337 9.7010 9.7032 9.8735 9.9257 k = 0.0000 0.0000 0.3844 ( 5674 PWs) bands (ev): -11.1577 -11.1434 -10.9823 -10.9673 2.1774 2.1893 2.2811 2.2846 2.4707 2.4927 2.8107 2.8296 3.2355 3.2518 3.3859 3.4168 5.9304 5.9325 7.4188 7.4291 8.0427 8.0881 8.2656 8.2781 8.2809 8.3029 8.3107 8.3354 8.7467 8.8048 8.9672 9.0120 9.1885 9.1916 9.4697 9.5018 9.5696 9.5789 9.6032 9.6060 9.6669 9.6691 9.8215 9.8731 k = 0.0000 0.0000 0.4019 ( 5686 PWs) bands (ev): -11.1484 -11.1337 -10.9914 -10.9761 2.1686 2.1805 2.2610 2.2655 2.4847 2.5070 2.7873 2.8069 3.2529 3.2701 3.3884 3.4187 6.0201 6.0218 7.3651 7.3730 8.0606 8.1042 8.2757 8.2766 8.2953 8.3005 8.3255 8.3511 8.7965 8.8545 8.9965 9.0417 9.1965 9.1994 9.4567 9.4895 9.5457 9.5578 9.5781 9.5785 9.6342 9.6361 9.7697 9.8206 k = 0.0000 0.0000 0.4194 ( 5674 PWs) bands (ev): -11.1389 -11.1239 -11.0006 -10.9850 2.1615 2.1733 2.2425 2.2478 2.4992 2.5218 2.7644 2.7846 3.2695 3.2875 3.3894 3.4191 6.1109 6.1123 7.3051 7.3110 8.0787 8.1204 8.2696 8.2819 8.3030 8.3121 8.3384 8.3649 8.8463 8.9041 9.0247 9.0704 9.2082 9.2108 9.4462 9.4796 9.5227 9.5379 9.5499 9.5536 9.6036 9.6046 9.7183 9.7685 k = 0.0000 0.0000 0.4368 ( 5668 PWs) bands (ev): -11.1293 -11.1139 -11.0101 -10.9943 2.1560 2.1677 2.2256 2.2317 2.5144 2.5372 2.7420 2.7627 3.2851 3.3041 3.3889 3.4180 6.2027 6.2038 7.2393 7.2435 8.0967 8.1364 8.2624 8.2793 8.3122 8.3281 8.3494 8.3766 8.8955 8.9533 9.0514 9.0977 9.2231 9.2254 9.4382 9.4723 9.5008 9.5193 9.5215 9.5276 9.5752 9.5761 9.6677 9.7173 k = 0.0000 0.0000 0.4543 ( 5668 PWs) bands (ev): -11.1195 -11.1039 -11.0197 -11.0037 2.1522 2.1638 2.2103 2.2172 2.5301 2.5532 2.7200 2.7412 3.2998 3.3196 3.3870 3.4153 6.2951 6.2959 7.1682 7.1710 8.1145 8.1522 8.2541 8.2732 8.3234 8.3432 8.3583 8.3860 8.9436 9.0014 9.0760 9.1231 9.2407 9.2428 9.4327 9.4674 9.4803 9.4929 9.5003 9.5021 9.5482 9.5522 9.6186 9.6675 k = 0.0000 0.0000 0.4718 ( 5668 PWs) bands (ev): -11.1096 -11.0938 -11.0295 -11.0133 2.1502 2.1615 2.1967 2.2043 2.5465 2.5697 2.6985 2.7202 3.3135 3.3342 3.3837 3.4113 6.3879 6.3883 7.0924 7.0942 8.1320 8.1677 8.2447 8.2655 8.3345 8.3570 8.3648 8.3930 8.9898 9.0476 9.0977 9.1459 9.2607 9.2626 9.4297 9.4621 9.4643 9.4649 9.4720 9.4864 9.5243 9.5320 9.5719 9.6200 k = 0.0000 0.0000 0.4893 ( 5668 PWs) bands (ev): -11.0996 -11.0836 -11.0393 -11.0231 2.1498 2.1609 2.1848 2.1930 2.5635 2.5867 2.6775 2.6997 3.3262 3.3478 3.3792 3.4060 6.4806 6.4808 7.0125 7.0135 8.1490 8.1826 8.2341 8.2566 8.3448 8.3688 8.3693 8.3973 9.0327 9.0906 9.1151 9.1650 9.2825 9.2844 9.4291 9.4360 9.4432 9.4472 9.4649 9.4724 9.5046 9.5149 9.5287 9.5762 k = 0.0000 0.0000 0.5067 ( 5686 PWs) bands (ev): -11.0896 -11.0734 -11.0493 -11.0330 2.1513 2.1620 2.1746 2.1834 2.5810 2.6042 2.6571 2.6796 3.3378 3.3604 3.3733 3.3993 6.5729 6.5729 6.9292 6.9297 8.1654 8.1970 8.2225 8.2465 8.3537 8.3704 8.3798 8.3990 9.0706 9.1263 9.1284 9.1783 9.3057 9.3080 9.4083 9.4146 9.4308 9.4373 9.4601 9.4673 9.4906 9.4912 9.5005 9.5381 k = 0.0000 0.0000 0.5242 ( 5686 PWs) bands (ev): -11.0795 -11.0632 -11.0593 -11.0430 2.1544 2.1648 2.1661 2.1755 2.5992 2.6223 2.6372 2.6600 3.3484 3.3662 3.3718 3.3913 6.6643 6.6644 6.8431 6.8432 8.1811 8.2097 8.2107 8.2355 8.3610 8.3695 8.3882 8.3980 9.1008 9.1290 9.1581 9.1832 9.3300 9.3330 9.3813 9.3865 9.4349 9.4350 9.4496 9.4617 9.4721 9.4849 9.4887 9.5086 k = 0.0000 0.0000 0.5417 ( 5686 PWs) bands (ev): -11.0694 -11.0694 -11.0531 -11.0531 2.1594 2.1594 2.1693 2.1693 2.6179 2.6179 2.6409 2.6409 3.3579 3.3579 3.3822 3.3822 6.7546 6.7546 6.7546 6.7546 8.1958 8.1958 8.2235 8.2235 8.3663 8.3663 8.3944 8.3944 9.1207 9.1207 9.1769 9.1769 9.3552 9.3552 9.3593 9.3593 9.4412 9.4412 9.4427 9.4427 9.4792 9.4792 9.4905 9.4905 k = 0.0000 0.0000 0.5417 ( 5686 PWs) bands (ev): -11.0694 -11.0694 -11.0531 -11.0531 2.1594 2.1594 2.1693 2.1693 2.6179 2.6179 2.6409 2.6409 3.3579 3.3579 3.3822 3.3822 6.7546 6.7546 6.7546 6.7546 8.1958 8.1958 8.2235 8.2235 8.3663 8.3663 8.3944 8.3944 9.1207 9.1207 9.1769 9.1769 9.3552 9.3552 9.3593 9.3593 9.4412 9.4412 9.4427 9.4427 9.4792 9.4792 9.4905 9.4905 k = 0.0152 0.0087 0.5417 ( 5686 PWs) bands (ev): -11.0694 -11.0694 -11.0531 -11.0531 2.1598 2.1598 2.1697 2.1697 2.6184 2.6184 2.6414 2.6414 3.3573 3.3573 3.3816 3.3816 6.7553 6.7553 6.7554 6.7554 8.1762 8.1762 8.2047 8.2047 8.3857 8.3857 8.4146 8.4146 9.1200 9.1200 9.1759 9.1759 9.3487 9.3487 9.3577 9.3577 9.4400 9.4400 9.4460 9.4460 9.4767 9.4767 9.4941 9.4941 k = 0.0303 0.0175 0.5417 ( 5686 PWs) bands (ev): -11.0694 -11.0694 -11.0531 -11.0531 2.1611 2.1611 2.1710 2.1710 2.6199 2.6199 2.6428 2.6428 3.3556 3.3556 3.3798 3.3798 6.7574 6.7574 6.7576 6.7576 8.1330 8.1330 8.1621 8.1621 8.4300 8.4300 8.4596 8.4596 9.1179 9.1179 9.1731 9.1731 9.3349 9.3349 9.3494 9.3494 9.4355 9.4355 9.4532 9.4532 9.4725 9.4725 9.5029 9.5029 k = 0.0455 0.0262 0.5417 ( 5688 PWs) bands (ev): -11.0694 -11.0694 -11.0532 -11.0532 2.1632 2.1632 2.1731 2.1731 2.6223 2.6223 2.6452 2.6452 3.3528 3.3528 3.3769 3.3769 6.7609 6.7609 6.7613 6.7613 8.0820 8.0820 8.1111 8.1111 8.4835 8.4835 8.5133 8.5133 9.1146 9.1146 9.1684 9.1684 9.3174 9.3174 9.3354 9.3354 9.4274 9.4274 9.4527 9.4527 9.4768 9.4768 9.5152 9.5152 k = 0.0606 0.0350 0.5417 ( 5688 PWs) bands (ev): -11.0693 -11.0693 -11.0532 -11.0532 2.1663 2.1663 2.1760 2.1760 2.6257 2.6257 2.6486 2.6486 3.3488 3.3488 3.3728 3.3728 6.7659 6.7659 6.7664 6.7664 8.0288 8.0288 8.0577 8.0577 8.5402 8.5402 8.5696 8.5696 9.1100 9.1100 9.1620 9.1620 9.2976 9.2976 9.3176 9.3176 9.4156 9.4156 9.4417 9.4417 9.4910 9.4910 9.5299 9.5299 k = 0.0758 0.0437 0.5417 ( 5696 PWs) bands (ev): -11.0693 -11.0693 -11.0533 -11.0533 2.1701 2.1701 2.1797 2.1797 2.6299 2.6299 2.6528 2.6528 3.3437 3.3437 3.3676 3.3676 6.7722 6.7722 6.7729 6.7729 7.9753 7.9753 8.0039 8.0039 8.5974 8.5974 8.6259 8.6259 9.1046 9.1046 9.1539 9.1539 9.2762 9.2762 9.2972 9.2972 9.4010 9.4010 9.4266 9.4266 9.5082 9.5082 9.5465 9.5465 k = 0.0909 0.0525 0.5417 ( 5682 PWs) bands (ev): -11.0692 -11.0692 -11.0534 -11.0534 2.1749 2.1749 2.1844 2.1844 2.6349 2.6349 2.6577 2.6577 3.3376 3.3376 3.3613 3.3613 6.7800 6.7800 6.7809 6.7809 7.9224 7.9224 7.9506 7.9506 8.6533 8.6533 8.6803 8.6803 9.0988 9.0988 9.1445 9.1445 9.2536 9.2536 9.2750 9.2750 9.3841 9.3841 9.4094 9.4094 9.5270 9.5270 9.5646 9.5646 k = 0.1061 0.0612 0.5417 ( 5682 PWs) bands (ev): -11.0691 -11.0691 -11.0535 -11.0535 2.1806 2.1806 2.1898 2.1898 2.6406 2.6406 2.6634 2.6634 3.3303 3.3303 3.3538 3.3538 6.7891 6.7891 6.7903 6.7903 7.8705 7.8705 7.8983 7.8983 8.7061 8.7061 8.7306 8.7306 9.0935 9.0935 9.1342 9.1342 9.2303 9.2303 9.2515 9.2515 9.3660 9.3660 9.3909 9.3909 9.5474 9.5474 9.5844 9.5844 k = 0.1212 0.0700 0.5417 ( 5694 PWs) bands (ev): -11.0690 -11.0690 -11.0537 -11.0537 2.1871 2.1871 2.1962 2.1962 2.6470 2.6470 2.6698 2.6698 3.3220 3.3220 3.3452 3.3452 6.7995 6.7995 6.8010 6.8010 7.8199 7.8199 7.8473 7.8473 8.7536 8.7536 8.7740 8.7740 9.0900 9.0900 9.1237 9.1237 9.2071 9.2071 9.2273 9.2273 9.3476 9.3476 9.3723 9.3723 9.5695 9.5695 9.6061 9.6061 k = 0.1364 0.0787 0.5417 ( 5698 PWs) bands (ev): -11.0689 -11.0689 -11.0539 -11.0539 2.1946 2.1946 2.2034 2.2034 2.6540 2.6540 2.6767 2.6767 3.3126 3.3126 3.3356 3.3356 6.8112 6.8112 6.8131 6.8131 7.7709 7.7709 7.7977 7.7977 8.7927 8.7927 8.8073 8.8073 9.0896 9.0896 9.1137 9.1137 9.1854 9.1854 9.2033 9.2033 9.3299 9.3299 9.3547 9.3547 9.5937 9.5937 9.6301 9.6301 k = 0.1515 0.0875 0.5417 ( 5694 PWs) bands (ev): -11.0688 -11.0688 -11.0540 -11.0540 2.2029 2.2029 2.2116 2.2116 2.6615 2.6615 2.6840 2.6840 3.3023 3.3023 3.3249 3.3249 6.8242 6.8242 6.8264 6.8264 7.7235 7.7235 7.7498 7.7498 8.8191 8.8191 8.8281 8.8281 9.0915 9.0915 9.1035 9.1035 9.1684 9.1684 9.1812 9.1812 9.3145 9.3145 9.3395 9.3395 9.6207 9.6207 9.6570 9.6570 k = 0.1667 0.0962 0.5417 ( 5700 PWs) bands (ev): -11.0687 -11.0687 -11.0542 -11.0542 2.2122 2.2122 2.2206 2.2206 2.6693 2.6693 2.6917 2.6917 3.2910 3.2910 3.3132 3.3132 6.8383 6.8383 6.8409 6.8409 7.6780 7.6780 7.7037 7.7037 8.8280 8.8280 8.8373 8.8373 9.0880 9.0880 9.0917 9.0917 9.1598 9.1598 9.1667 9.1667 9.3033 9.3033 9.3284 9.3284 9.6510 9.6510 9.6874 9.6874 k = 0.1818 0.1050 0.5417 ( 5692 PWs) bands (ev): -11.0685 -11.0685 -11.0544 -11.0544 2.2223 2.2223 2.2305 2.2305 2.6774 2.6774 2.6996 2.6996 3.2787 3.2787 3.3006 3.3006 6.8536 6.8536 6.8565 6.8565 7.6343 7.6343 7.6595 7.6595 8.8212 8.8212 8.8348 8.8348 9.0672 9.0672 9.0793 9.0793 9.1554 9.1554 9.1680 9.1680 9.2993 9.2993 9.3237 9.3237 9.6854 9.6854 9.7219 9.7219 k = 0.1970 0.1137 0.5417 ( 5694 PWs) bands (ev): -11.0684 -11.0684 -11.0547 -11.0547 2.2333 2.2333 2.2413 2.2413 2.6856 2.6856 2.7077 2.7077 3.2656 3.2656 3.2871 3.2871 6.8698 6.8698 6.8732 6.8732 7.5926 7.5926 7.6172 7.6172 8.8041 8.8041 8.8208 8.8208 9.0408 9.0408 9.0568 9.0568 9.1553 9.1553 9.1729 9.1729 9.3048 9.3048 9.3269 9.3269 9.7245 9.7245 9.7612 9.7612 k = 0.2121 0.1225 0.5417 ( 5706 PWs) bands (ev): -11.0683 -11.0683 -11.0549 -11.0549 2.2452 2.2452 2.2529 2.2529 2.6939 2.6939 2.7158 2.7158 3.2518 3.2518 3.2727 3.2727 6.8870 6.8870 6.8907 6.8907 7.5531 7.5531 7.5771 7.5771 8.7803 8.7803 8.7983 8.7983 9.0114 9.0114 9.0284 9.0284 9.1544 9.1544 9.1736 9.1736 9.3197 9.3197 9.3382 9.3382 9.7687 9.7687 9.8055 9.8055 k = 0.2273 0.1312 0.5417 ( 5710 PWs) bands (ev): -11.0681 -11.0681 -11.0552 -11.0552 2.2579 2.2579 2.2653 2.2653 2.7022 2.7022 2.7238 2.7238 3.2372 3.2372 3.2576 3.2576 6.9048 6.9048 6.9090 6.9090 7.5157 7.5157 7.5391 7.5391 8.7522 8.7522 8.7704 8.7704 8.9800 8.9800 8.9970 8.9970 9.1504 9.1504 9.1700 9.1700 9.3407 9.3407 9.3550 9.3550 9.8181 9.8181 9.8552 9.8552 k = 0.2424 0.1400 0.5417 ( 5718 PWs) bands (ev): -11.0679 -11.0679 -11.0554 -11.0554 2.2714 2.2714 2.2785 2.2785 2.7102 2.7102 2.7315 2.7315 3.2219 3.2219 3.2417 3.2417 6.9233 6.9233 6.9279 6.9279 7.4807 7.4807 7.5035 7.5035 8.7214 8.7214 8.7391 8.7391 8.9472 8.9472 8.9638 8.9638 9.1440 9.1440 9.1638 9.1638 9.3640 9.3640 9.3743 9.3743 9.8724 9.8724 9.9098 9.9098 k = 0.2576 0.1487 0.5417 ( 5718 PWs) bands (ev): -11.0677 -11.0677 -11.0557 -11.0557 2.2856 2.2856 2.2925 2.2925 2.7180 2.7180 2.7390 2.7390 3.2062 3.2062 3.2254 3.2254 6.9421 6.9421 6.9471 6.9471 7.4481 7.4481 7.4704 7.4704 8.6892 8.6892 8.7060 8.7060 8.9134 8.9134 8.9294 8.9294 9.1363 9.1363 9.1563 9.1563 9.3875 9.3875 9.3940 9.3940 9.9309 9.9309 9.9690 9.9690 k = 0.2727 0.1575 0.5417 ( 5714 PWs) bands (ev): -11.0675 -11.0675 -11.0560 -11.0560 2.3006 2.3006 2.3072 2.3072 2.7255 2.7255 2.7460 2.7460 3.1900 3.1900 3.2085 3.2085 6.9610 6.9610 6.9665 6.9665 7.4180 7.4180 7.4398 7.4398 8.6564 8.6564 8.6722 8.6722 8.8790 8.8790 8.8944 8.8944 9.1281 9.1281 9.1483 9.1483 9.4099 9.4099 9.4133 9.4133 9.9928 9.9928 10.0318 10.0318 k = 0.2879 0.1662 0.5417 ( 5710 PWs) bands (ev): -11.0674 -11.0674 -11.0563 -11.0563 2.3161 2.3161 2.3224 2.3224 2.7324 2.7324 2.7525 2.7525 3.1736 3.1736 3.1913 3.1913 6.9798 6.9798 6.9857 6.9857 7.3906 7.3906 7.4119 7.4119 8.6238 8.6238 8.6385 8.6385 8.8444 8.8444 8.8592 8.8592 9.1199 9.1199 9.1402 9.1402 9.4297 9.4297 9.4328 9.4328 10.0571 10.0571 10.0972 10.0972 k = 0.3030 0.1750 0.5417 ( 5706 PWs) bands (ev): -11.0671 -11.0671 -11.0566 -11.0566 2.3321 2.3321 2.3383 2.3383 2.7388 2.7388 2.7583 2.7583 3.1570 3.1570 3.1740 3.1740 6.9981 6.9981 7.0044 7.0044 7.3662 7.3662 7.3869 7.3869 8.5919 8.5919 8.6054 8.6054 8.8099 8.8099 8.8241 8.8241 9.1118 9.1118 9.1322 9.1322 9.4468 9.4468 9.4527 9.4527 10.1225 10.1225 10.1643 10.1643 k = 0.3182 0.1837 0.5417 ( 5698 PWs) bands (ev): -11.0669 -11.0669 -11.0569 -11.0569 2.3486 2.3486 2.3545 2.3545 2.7444 2.7444 2.7633 2.7633 3.1405 3.1405 3.1566 3.1566 7.0154 7.0154 7.0222 7.0222 7.3448 7.3448 7.3650 7.3650 8.5611 8.5611 8.5735 8.5735 8.7759 8.7759 8.7896 8.7896 9.1039 9.1039 9.1243 9.1243 9.4627 9.4627 9.4717 9.4717 10.1878 10.1878 10.2315 10.2315 k = 0.3333 0.1925 0.5417 ( 5702 PWs) bands (ev): -11.0667 -11.0667 -11.0572 -11.0572 2.3654 2.3654 2.3711 2.3711 2.7493 2.7493 2.7675 2.7675 3.1243 3.1243 3.1394 3.1394 7.0314 7.0314 7.0385 7.0385 7.3268 7.3268 7.3465 7.3465 8.5319 8.5319 8.5431 8.5431 8.7428 8.7428 8.7560 8.7560 9.0964 9.0964 9.1166 9.1166 9.4778 9.4778 9.4898 9.4898 10.2513 10.2513 10.2972 10.2972 k = 0.3485 0.2012 0.5417 ( 5704 PWs) bands (ev): -11.0665 -11.0665 -11.0575 -11.0575 2.3823 2.3823 2.3878 2.3878 2.7533 2.7533 2.7707 2.7707 3.1085 3.1085 3.1226 3.1226 7.0457 7.0457 7.0530 7.0530 7.3124 7.3124 7.3315 7.3315 8.5045 8.5045 8.5145 8.5145 8.7108 8.7108 8.7236 8.7236 9.0891 9.0891 9.1092 9.1092 9.4923 9.4923 9.5071 9.5071 10.3109 10.3109 10.3592 10.3592 k = 0.3636 0.2099 0.5417 ( 5710 PWs) bands (ev): -11.0663 -11.0663 -11.0578 -11.0578 2.3992 2.3992 2.4045 2.4045 2.7564 2.7564 2.7728 2.7728 3.0935 3.0935 3.1063 3.1063 7.0577 7.0577 7.0650 7.0650 7.3017 7.3017 7.3201 7.3201 8.4790 8.4790 8.4880 8.4880 8.6803 8.6803 8.6928 8.6928 9.0822 9.0822 9.1020 9.1020 9.5063 9.5063 9.5236 9.5236 10.3638 10.3638 10.4142 10.4142 k = 0.3788 0.2187 0.5417 ( 5718 PWs) bands (ev): -11.0661 -11.0661 -11.0580 -11.0580 2.4159 2.4159 2.4210 2.4210 2.7585 2.7585 2.7738 2.7738 3.0793 3.0793 3.0910 3.0910 7.0672 7.0672 7.0743 7.0743 7.2950 7.2950 7.3124 7.3124 8.4559 8.4559 8.4638 8.4638 8.6518 8.6518 8.6640 8.6640 9.0756 9.0756 9.0952 9.0952 9.5197 9.5197 9.5394 9.5394 10.4069 10.4069 10.4580 10.4580 k = 0.3939 0.2274 0.5417 ( 5722 PWs) bands (ev): -11.0659 -11.0659 -11.0583 -11.0583 2.4321 2.4321 2.4370 2.4370 2.7597 2.7597 2.7737 2.7737 3.0664 3.0664 3.0767 3.0767 7.0741 7.0741 7.0808 7.0808 7.2918 7.2918 7.3082 7.3082 8.4351 8.4351 8.4421 8.4421 8.6254 8.6254 8.6375 8.6375 9.0696 9.0696 9.0889 9.0889 9.5325 9.5325 9.5542 9.5542 10.4378 10.4378 10.4873 10.4873 k = 0.4091 0.2362 0.5417 ( 5730 PWs) bands (ev): -11.0657 -11.0657 -11.0586 -11.0586 2.4476 2.4476 2.4522 2.4522 2.7599 2.7599 2.7725 2.7725 3.0549 3.0549 3.0638 3.0638 7.0786 7.0786 7.0847 7.0847 7.2917 7.2917 7.3069 7.3069 8.4168 8.4168 8.4230 8.4230 8.6017 8.6017 8.6137 8.6137 9.0641 9.0641 9.0831 9.0831 9.5445 9.5445 9.5680 9.5680 10.4566 10.4566 10.5021 10.5021 k = 0.4242 0.2449 0.5417 ( 5730 PWs) bands (ev): -11.0655 -11.0655 -11.0588 -11.0588 2.4619 2.4619 2.4662 2.4662 2.7594 2.7594 2.7704 2.7704 3.0449 3.0449 3.0525 3.0525 7.0812 7.0812 7.0866 7.0866 7.2938 7.2938 7.3077 7.3077 8.4011 8.4011 8.4067 8.4067 8.5809 8.5809 8.5929 8.5929 9.0592 9.0592 9.0779 9.0779 9.5555 9.5555 9.5804 9.5804 10.4658 10.4658 10.5061 10.5061 k = 0.4394 0.2537 0.5417 ( 5726 PWs) bands (ev): -11.0654 -11.0654 -11.0590 -11.0590 2.4748 2.4748 2.4785 2.4785 2.7584 2.7584 2.7676 2.7676 3.0368 3.0368 3.0429 3.0429 7.0824 7.0824 7.0870 7.0870 7.2971 7.2971 7.3099 7.3099 8.3881 8.3881 8.3933 8.3933 8.5633 8.5633 8.5753 8.5753 9.0551 9.0551 9.0735 9.0735 9.5650 9.5650 9.5912 9.5912 10.4689 10.4689 10.5040 10.5040 k = 0.4545 0.2624 0.5417 ( 5732 PWs) bands (ev): -11.0652 -11.0652 -11.0592 -11.0592 2.4856 2.4856 2.4887 2.4887 2.7573 2.7573 2.7645 2.7645 3.0305 3.0305 3.0352 3.0352 7.0827 7.0827 7.0866 7.0866 7.3007 7.3007 7.3125 7.3125 8.3779 8.3779 8.3829 8.3829 8.5493 8.5493 8.5613 8.5613 9.0517 9.0517 9.0699 9.0699 9.5729 9.5729 9.6000 9.6000 10.4691 10.4691 10.4993 10.4993 k = 0.4697 0.2712 0.5417 ( 5732 PWs) bands (ev): -11.0651 -11.0651 -11.0593 -11.0593 2.4940 2.4940 2.4964 2.4964 2.7564 2.7564 2.7615 2.7615 3.0261 3.0261 3.0295 3.0295 7.0826 7.0826 7.0860 7.0860 7.3038 7.3038 7.3149 7.3149 8.3705 8.3705 8.3754 8.3754 8.5390 8.5390 8.5512 8.5512 9.0493 9.0493 9.0673 9.0673 9.5788 9.5788 9.6066 9.6066 10.4681 10.4681 10.4944 10.4944 k = 0.4848 0.2799 0.5417 ( 5728 PWs) bands (ev): -11.0651 -11.0651 -11.0594 -11.0594 2.4994 2.4994 2.5010 2.5010 2.7561 2.7561 2.7591 2.7591 3.0236 3.0236 3.0259 3.0259 7.0824 7.0824 7.0855 7.0855 7.3059 7.3059 7.3165 7.3165 8.3661 8.3661 8.3709 8.3709 8.5328 8.5328 8.5450 8.5450 9.0478 9.0478 9.0658 9.0658 9.5824 9.5824 9.6106 9.6106 10.4672 10.4672 10.4908 10.4908 k = 0.5000 0.2887 0.5417 ( 5740 PWs) bands (ev): -11.0651 -11.0651 -11.0594 -11.0594 2.5013 2.5013 2.5025 2.5025 2.7562 2.7562 2.7580 2.7580 3.0228 3.0228 3.0247 3.0247 7.0824 7.0824 7.0853 7.0853 7.3066 7.3066 7.3171 7.3171 8.3646 8.3646 8.3694 8.3694 8.5307 8.5307 8.5429 8.5429 9.0473 9.0473 9.0652 9.0652 9.5836 9.5836 9.6120 9.6120 10.4669 10.4669 10.4895 10.4895 k = 0.5000 0.2887 0.5417 ( 5740 PWs) bands (ev): -11.0651 -11.0651 -11.0594 -11.0594 2.5013 2.5013 2.5025 2.5025 2.7562 2.7562 2.7580 2.7580 3.0228 3.0228 3.0247 3.0247 7.0824 7.0824 7.0853 7.0853 7.3066 7.3066 7.3171 7.3171 8.3646 8.3646 8.3694 8.3694 8.5307 8.5307 8.5429 8.5429 9.0473 9.0473 9.0652 9.0652 9.5836 9.5836 9.6120 9.6120 10.4669 10.4669 10.4895 10.4895 k = 0.4912 0.3039 0.5417 ( 5732 PWs) bands (ev): -11.0651 -11.0651 -11.0594 -11.0594 2.5018 2.5018 2.5031 2.5031 2.7561 2.7561 2.7580 2.7580 3.0222 3.0222 3.0241 3.0241 7.0824 7.0824 7.0853 7.0853 7.3064 7.3064 7.3169 7.3169 8.3642 8.3642 8.3690 8.3690 8.5319 8.5319 8.5441 8.5441 9.0443 9.0443 9.0621 9.0621 9.5849 9.5849 9.6136 9.6136 10.4680 10.4680 10.4914 10.4914 k = 0.4825 0.3191 0.5417 ( 5732 PWs) bands (ev): -11.0650 -11.0650 -11.0594 -11.0594 2.5034 2.5034 2.5050 2.5050 2.7560 2.7560 2.7582 2.7582 3.0204 3.0204 3.0222 3.0222 7.0824 7.0824 7.0853 7.0853 7.3056 7.3056 7.3162 7.3162 8.3631 8.3631 8.3679 8.3679 8.5352 8.5352 8.5474 8.5474 9.0356 9.0356 9.0528 9.0528 9.5884 9.5884 9.6181 9.6181 10.4713 10.4713 10.4969 10.4969 k = 0.4737 0.3343 0.5417 ( 5736 PWs) bands (ev): -11.0650 -11.0650 -11.0595 -11.0595 2.5061 2.5061 2.5081 2.5081 2.7558 2.7558 2.7584 2.7584 3.0174 3.0174 3.0192 3.0192 7.0823 7.0823 7.0853 7.0853 7.3044 7.3044 7.3151 7.3151 8.3616 8.3616 8.3664 8.3664 8.5404 8.5404 8.5525 8.5525 9.0217 9.0217 9.0382 9.0382 9.5939 9.5939 9.6251 9.6251 10.4767 10.4767 10.5055 10.5055 k = 0.4649 0.3494 0.5417 ( 5728 PWs) bands (ev): -11.0649 -11.0649 -11.0596 -11.0596 2.5098 2.5098 2.5123 2.5123 2.7554 2.7554 2.7586 2.7586 3.0133 3.0133 3.0151 3.0151 7.0823 7.0823 7.0852 7.0852 7.3029 7.3029 7.3138 7.3138 8.3600 8.3600 8.3646 8.3646 8.5469 8.5469 8.5588 8.5588 9.0038 9.0038 9.0193 9.0193 9.6009 9.6009 9.6340 9.6340 10.4837 10.4837 10.5164 10.5164 k = 0.4561 0.3646 0.5417 ( 5732 PWs) bands (ev): -11.0649 -11.0649 -11.0597 -11.0597 2.5147 2.5147 2.5177 2.5177 2.7550 2.7550 2.7587 2.7587 3.0081 3.0081 3.0098 3.0098 7.0821 7.0821 7.0850 7.0850 7.3012 7.3012 7.3122 7.3122 8.3585 8.3585 8.3629 8.3629 8.5539 8.5539 8.5655 8.5655 8.9828 8.9828 8.9973 8.9973 9.6090 9.6090 9.6439 9.6439 10.4920 10.4920 10.5290 10.5290 k = 0.4474 0.3798 0.5417 ( 5730 PWs) bands (ev): -11.0648 -11.0648 -11.0598 -11.0598 2.5206 2.5206 2.5241 2.5241 2.7544 2.7544 2.7588 2.7588 3.0020 3.0020 3.0036 3.0036 7.0817 7.0817 7.0847 7.0847 7.2993 7.2993 7.3107 7.3107 8.3574 8.3574 8.3617 8.3617 8.5608 8.5608 8.5720 8.5720 8.9601 8.9601 8.9735 8.9735 9.6177 9.6177 9.6544 9.6544 10.5011 10.5011 10.5424 10.5424 k = 0.4386 0.3950 0.5417 ( 5730 PWs) bands (ev): -11.0647 -11.0647 -11.0599 -11.0599 2.5276 2.5276 2.5316 2.5316 2.7536 2.7536 2.7586 2.7586 2.9949 2.9949 2.9966 2.9966 7.0812 7.0812 7.0841 7.0841 7.2976 7.2976 7.3092 7.3092 8.3570 8.3570 8.3611 8.3611 8.5666 8.5666 8.5772 8.5772 8.9369 8.9369 8.9492 8.9492 9.6266 9.6266 9.6650 9.6650 10.5104 10.5104 10.5560 10.5560 k = 0.4298 0.4102 0.5417 ( 5722 PWs) bands (ev): -11.0646 -11.0646 -11.0600 -11.0600 2.5356 2.5356 2.5402 2.5402 2.7524 2.7524 2.7582 2.7582 2.9871 2.9871 2.9888 2.9888 7.0804 7.0804 7.0834 7.0834 7.2960 7.2960 7.3079 7.3079 8.3576 8.3576 8.3615 8.3615 8.5706 8.5706 8.5804 8.5804 8.9144 8.9144 8.9256 8.9256 9.6354 9.6354 9.6754 9.6754 10.5198 10.5198 10.5694 10.5694 k = 0.4211 0.4254 0.5417 ( 5718 PWs) bands (ev): -11.0645 -11.0645 -11.0602 -11.0602 2.5445 2.5445 2.5497 2.5497 2.7509 2.7509 2.7574 2.7574 2.9787 2.9787 2.9805 2.9805 7.0795 7.0795 7.0824 7.0824 7.2947 7.2947 7.3069 7.3069 8.3592 8.3592 8.3629 8.3629 8.5719 8.5719 8.5807 8.5807 8.8937 8.8937 8.9039 8.9039 9.6439 9.6439 9.6853 9.6853 10.5288 10.5288 10.5821 10.5821 k = 0.4123 0.4406 0.5417 ( 5722 PWs) bands (ev): -11.0643 -11.0643 -11.0604 -11.0604 2.5544 2.5544 2.5602 2.5602 2.7488 2.7488 2.7561 2.7561 2.9700 2.9700 2.9718 2.9718 7.0782 7.0782 7.0811 7.0811 7.2938 7.2938 7.3063 7.3063 8.3619 8.3619 8.3655 8.3655 8.5698 8.5698 8.5775 8.5775 8.8756 8.8756 8.8849 8.8849 9.6520 9.6520 9.6946 9.6946 10.5374 10.5374 10.5940 10.5940 k = 0.4035 0.4558 0.5417 ( 5726 PWs) bands (ev): -11.0642 -11.0642 -11.0605 -11.0605 2.5651 2.5651 2.5715 2.5715 2.7461 2.7461 2.7541 2.7541 2.9610 2.9610 2.9630 2.9630 7.0768 7.0768 7.0796 7.0796 7.2933 7.2933 7.3061 7.3061 8.3660 8.3660 8.3695 8.3695 8.5640 8.5640 8.5705 8.5705 8.8607 8.8607 8.8692 8.8692 9.6596 9.6596 9.7032 9.7032 10.5454 10.5454 10.6049 10.6049 k = 0.3947 0.4710 0.5417 ( 5726 PWs) bands (ev): -11.0640 -11.0640 -11.0608 -11.0608 2.5765 2.5765 2.5836 2.5836 2.7425 2.7425 2.7513 2.7513 2.9522 2.9522 2.9543 2.9543 7.0752 7.0752 7.0779 7.0779 7.2933 7.2933 7.3062 7.3062 8.3714 8.3714 8.3749 8.3749 8.5545 8.5545 8.5599 8.5599 8.8491 8.8491 8.8568 8.8568 9.6665 9.6665 9.7111 9.7111 10.5529 10.5529 10.6148 10.6148 k = 0.3860 0.4862 0.5417 ( 5734 PWs) bands (ev): -11.0638 -11.0638 -11.0610 -11.0610 2.5886 2.5886 2.5964 2.5964 2.7380 2.7380 2.7473 2.7473 2.9437 2.9437 2.9459 2.9459 7.0736 7.0736 7.0761 7.0761 7.2936 7.2936 7.3067 7.3067 8.3781 8.3781 8.3816 8.3816 8.5418 8.5418 8.5462 8.5462 8.8404 8.8404 8.8475 8.8475 9.6729 9.6729 9.7182 9.7182 10.5596 10.5596 10.6236 10.6236 k = 0.3772 0.5014 0.5417 ( 5736 PWs) bands (ev): -11.0636 -11.0636 -11.0612 -11.0612 2.6013 2.6013 2.6097 2.6097 2.7324 2.7324 2.7422 2.7422 2.9360 2.9360 2.9383 2.9383 7.0719 7.0719 7.0742 7.0742 7.2942 7.2942 7.3075 7.3075 8.3862 8.3862 8.3897 8.3897 8.5268 8.5268 8.5304 8.5304 8.8340 8.8340 8.8406 8.8406 9.6785 9.6785 9.7245 9.7245 10.5656 10.5656 10.6312 10.6312 k = 0.3684 0.5166 0.5417 ( 5724 PWs) bands (ev): -11.0634 -11.0634 -11.0614 -11.0614 2.6142 2.6142 2.6234 2.6234 2.7256 2.7256 2.7356 2.7356 2.9293 2.9293 2.9315 2.9315 7.0704 7.0704 7.0725 7.0725 7.2950 7.2950 7.3084 7.3084 8.3955 8.3955 8.3991 8.3991 8.5105 8.5105 8.5134 8.5134 8.8294 8.8294 8.8354 8.8354 9.6834 9.6834 9.7298 9.7298 10.5707 10.5707 10.6376 10.6376 k = 0.3596 0.5318 0.5417 ( 5708 PWs) bands (ev): -11.0632 -11.0632 -11.0617 -11.0617 2.6272 2.6272 2.6371 2.6371 2.7177 2.7177 2.7277 2.7277 2.9238 2.9238 2.9260 2.9260 7.0691 7.0691 7.0709 7.0709 7.2959 7.2959 7.3094 7.3094 8.4058 8.4058 8.4096 8.4096 8.4939 8.4939 8.4961 8.4961 8.8260 8.8260 8.8315 8.8315 9.6874 9.6874 9.7342 9.7342 10.5749 10.5749 10.6428 10.6428 k = 0.3509 0.5470 0.5417 ( 5716 PWs) bands (ev): -11.0630 -11.0630 -11.0619 -11.0619 2.6397 2.6397 2.6502 2.6502 2.7093 2.7093 2.7187 2.7187 2.9198 2.9198 2.9218 2.9218 7.0681 7.0681 7.0696 7.0696 7.2967 7.2967 7.3102 7.3102 8.4168 8.4168 8.4210 8.4210 8.4778 8.4778 8.4796 8.4796 8.8236 8.8236 8.8286 8.8286 9.6904 9.6904 9.7375 9.7375 10.5780 10.5780 10.6465 10.6465 k = 0.3421 0.5622 0.5417 ( 5712 PWs) bands (ev): -11.0627 -11.0627 -11.0622 -11.0622 2.6501 2.6501 2.6612 2.6612 2.7019 2.7019 2.7098 2.7098 2.9174 2.9174 2.9192 2.9192 7.0675 7.0675 7.0688 7.0688 7.2973 7.2973 7.3108 7.3108 8.4274 8.4274 8.4325 8.4325 8.4635 8.4635 8.4654 8.4654 8.8221 8.8221 8.8268 8.8268 9.6922 9.6922 9.7395 9.7395 10.5799 10.5799 10.6488 10.6488 k = 0.3333 0.5774 0.5417 ( 5718 PWs) bands (ev): -11.0625 -11.0625 -11.0624 -11.0624 2.6549 2.6549 2.6660 2.6660 2.6988 2.6988 2.7050 2.7050 2.9166 2.9166 2.9183 2.9183 7.0673 7.0673 7.0685 7.0685 7.2975 7.2975 7.3110 7.3110 8.4330 8.4330 8.4400 8.4400 8.4552 8.4552 8.4585 8.4585 8.8215 8.8215 8.8261 8.8261 9.6929 9.6929 9.7402 9.7402 10.5805 10.5805 10.6496 10.6496 k = 0.3333 0.5774 0.5417 ( 5718 PWs) bands (ev): -11.0625 -11.0625 -11.0624 -11.0624 2.6549 2.6549 2.6660 2.6660 2.6988 2.6988 2.7050 2.7050 2.9166 2.9166 2.9183 2.9183 7.0673 7.0673 7.0685 7.0685 7.2975 7.2975 7.3110 7.3110 8.4330 8.4330 8.4400 8.4400 8.4552 8.4552 8.4585 8.4585 8.8215 8.8215 8.8261 8.8261 9.6929 9.6929 9.7402 9.7402 10.5805 10.5805 10.6496 10.6496 k = 0.3246 0.5622 0.5417 ( 5718 PWs) bands (ev): -11.0627 -11.0627 -11.0622 -11.0622 2.6498 2.6498 2.6609 2.6609 2.7020 2.7020 2.7102 2.7102 2.9174 2.9174 2.9192 2.9192 7.0675 7.0675 7.0688 7.0688 7.2973 7.2973 7.3108 7.3108 8.4280 8.4280 8.4332 8.4332 8.4630 8.4630 8.4647 8.4647 8.8222 8.8222 8.8269 8.8269 9.6922 9.6922 9.7395 9.7395 10.5798 10.5798 10.6488 10.6488 k = 0.3158 0.5470 0.5417 ( 5722 PWs) bands (ev): -11.0630 -11.0630 -11.0619 -11.0619 2.6377 2.6377 2.6485 2.6485 2.7105 2.7105 2.7208 2.7208 2.9199 2.9199 2.9220 2.9220 7.0682 7.0682 7.0698 7.0698 7.2964 7.2964 7.3099 7.3099 8.4197 8.4197 8.4241 8.4241 8.4753 8.4753 8.4764 8.4764 8.8246 8.8246 8.8297 8.8297 9.6901 9.6901 9.7371 9.7371 10.5777 10.5777 10.6463 10.6463 k = 0.3070 0.5318 0.5417 ( 5718 PWs) bands (ev): -11.0633 -11.0633 -11.0616 -11.0616 2.6223 2.6223 2.6326 2.6326 2.7209 2.7209 2.7323 2.7323 2.9242 2.9242 2.9268 2.9268 7.0694 7.0694 7.0715 7.0715 7.2948 7.2948 7.3084 7.3084 8.4126 8.4126 8.4169 8.4169 8.4880 8.4880 8.4890 8.4890 8.8290 8.8290 8.8349 8.8349 9.6864 9.6864 9.7332 9.7332 10.5739 10.5739 10.6421 10.6421 k = 0.2982 0.5166 0.5417 ( 5714 PWs) bands (ev): -11.0635 -11.0635 -11.0613 -11.0613 2.6052 2.6052 2.6149 2.6149 2.7312 2.7312 2.7434 2.7434 2.9303 2.9303 2.9336 2.9336 7.0712 7.0712 7.0738 7.0738 7.2924 7.2924 7.3061 7.3061 8.4077 8.4077 8.4122 8.4122 8.5003 8.5003 8.5016 8.5016 8.8361 8.8361 8.8429 8.8429 9.6813 9.6813 9.7275 9.7275 10.5684 10.5684 10.6359 10.6359 k = 0.2895 0.5014 0.5417 ( 5730 PWs) bands (ev): -11.0638 -11.0638 -11.0610 -11.0610 2.5869 2.5869 2.5961 2.5961 2.7406 2.7406 2.7535 2.7535 2.9383 2.9383 2.9423 2.9423 7.0734 7.0734 7.0766 7.0766 7.2893 7.2893 7.3032 7.3032 8.4054 8.4054 8.4103 8.4103 8.5120 8.5120 8.5139 8.5139 8.8461 8.8461 8.8539 8.8539 9.6745 9.6745 9.7200 9.7200 10.5607 10.5607 10.6274 10.6274 k = 0.2807 0.4862 0.5417 ( 5726 PWs) bands (ev): -11.0641 -11.0641 -11.0607 -11.0607 2.5679 2.5679 2.5766 2.5766 2.7488 2.7488 2.7621 2.7621 2.9482 2.9482 2.9531 2.9531 7.0759 7.0759 7.0799 7.0799 7.2855 7.2855 7.2998 7.2998 8.4058 8.4058 8.4112 8.4112 8.5231 8.5231 8.5259 8.5259 8.8591 8.8591 8.8680 8.8680 9.6664 9.6664 9.7110 9.7110 10.5506 10.5506 10.6164 10.6164 k = 0.2719 0.4710 0.5417 ( 5722 PWs) bands (ev): -11.0644 -11.0644 -11.0603 -11.0603 2.5484 2.5484 2.5566 2.5566 2.7554 2.7554 2.7691 2.7691 2.9599 2.9599 2.9658 2.9658 7.0785 7.0785 7.0833 7.0833 7.2812 7.2812 7.2960 7.2960 8.4090 8.4090 8.4151 8.4151 8.5340 8.5340 8.5376 8.5376 8.8751 8.8751 8.8851 8.8851 9.6568 9.6568 9.7003 9.7003 10.5374 10.5374 10.6023 10.6023 k = 0.2632 0.4558 0.5417 ( 5722 PWs) bands (ev): -11.0646 -11.0646 -11.0600 -11.0600 2.5285 2.5285 2.5362 2.5362 2.7603 2.7603 2.7746 2.7746 2.9732 2.9732 2.9803 2.9803 7.0809 7.0809 7.0865 7.0865 7.2768 7.2768 7.2923 7.2923 8.4152 8.4152 8.4220 8.4220 8.5449 8.5449 8.5494 8.5494 8.8938 8.8938 8.9050 8.9050 9.6460 9.6460 9.6882 9.6882 10.5205 10.5205 10.5842 10.5842 k = 0.2544 0.4406 0.5417 ( 5722 PWs) bands (ev): -11.0649 -11.0649 -11.0597 -11.0597 2.5085 2.5085 2.5158 2.5158 2.7637 2.7637 2.7785 2.7785 2.9880 2.9880 2.9962 2.9962 7.0826 7.0826 7.0891 7.0891 7.2728 7.2728 7.2891 7.2891 8.4244 8.4244 8.4319 8.4319 8.5562 8.5562 8.5617 8.5617 8.9148 8.9148 8.9271 8.9271 9.6340 9.6340 9.6748 9.6748 10.4989 10.4989 10.5613 10.5613 k = 0.2456 0.4254 0.5417 ( 5730 PWs) bands (ev): -11.0652 -11.0652 -11.0593 -11.0593 2.4883 2.4883 2.4952 2.4952 2.7656 2.7656 2.7809 2.7809 3.0040 3.0040 3.0134 3.0134 7.0830 7.0830 7.0904 7.0904 7.2700 7.2700 7.2872 7.2872 8.4365 8.4365 8.4448 8.4448 8.5685 8.5685 8.5749 8.5749 8.9375 8.9375 8.9509 8.9509 9.6212 9.6212 9.6603 9.6603 10.4718 10.4718 10.5326 10.5326 k = 0.2368 0.4102 0.5417 ( 5718 PWs) bands (ev): -11.0654 -11.0654 -11.0590 -11.0590 2.4682 2.4682 2.4748 2.4748 2.7661 2.7661 2.7820 2.7820 3.0210 3.0210 3.0316 3.0316 7.0815 7.0815 7.0897 7.0897 7.2692 7.2692 7.2874 7.2874 8.4516 8.4516 8.4607 8.4607 8.5820 8.5820 8.5893 8.5893 8.9614 8.9614 8.9760 8.9760 9.6077 9.6077 9.6448 9.6448 10.4384 10.4384 10.4974 10.4974 k = 0.2281 0.3950 0.5417 ( 5726 PWs) bands (ev): -11.0657 -11.0657 -11.0586 -11.0586 2.4482 2.4482 2.4546 2.4546 2.7653 2.7653 2.7818 2.7818 3.0388 3.0388 3.0505 3.0505 7.0776 7.0776 7.0863 7.0863 7.2713 7.2713 7.2903 7.2903 8.4696 8.4696 8.4795 8.4795 8.5972 8.5972 8.6053 8.6053 8.9860 8.9860 9.0018 9.0018 9.5936 9.5936 9.6288 9.6288 10.3984 10.3984 10.4552 10.4552 k = 0.2193 0.3798 0.5417 ( 5730 PWs) bands (ev): -11.0660 -11.0660 -11.0583 -11.0583 2.4284 2.4284 2.4346 2.4346 2.7634 2.7634 2.7805 2.7805 3.0571 3.0571 3.0698 3.0698 7.0708 7.0708 7.0797 7.0797 7.2769 7.2769 7.2966 7.2966 8.4903 8.4903 8.5012 8.5012 8.6141 8.6141 8.6230 8.6230 9.0106 9.0106 9.0277 9.0277 9.5793 9.5793 9.6122 9.6122 10.3518 10.3518 10.4062 10.4062 k = 0.2105 0.3646 0.5417 ( 5730 PWs) bands (ev): -11.0662 -11.0662 -11.0580 -11.0580 2.4089 2.4089 2.4151 2.4151 2.7605 2.7605 2.7782 2.7782 3.0758 3.0758 3.0895 3.0895 7.0611 7.0611 7.0699 7.0699 7.2863 7.2863 7.3065 7.3065 8.5137 8.5137 8.5255 8.5255 8.6331 8.6331 8.6426 8.6426 9.0347 9.0347 9.0531 9.0531 9.5648 9.5648 9.5953 9.5953 10.2994 10.2994 10.3512 10.3512 k = 0.2018 0.3494 0.5417 ( 5718 PWs) bands (ev): -11.0664 -11.0664 -11.0576 -11.0576 2.3899 2.3899 2.3959 2.3959 2.7566 2.7566 2.7749 2.7749 3.0946 3.0946 3.1092 3.1092 7.0488 7.0488 7.0572 7.0572 7.2996 7.2996 7.3200 7.3200 8.5394 8.5394 8.5524 8.5524 8.6542 8.6542 8.6642 8.6642 9.0578 9.0578 9.0775 9.0775 9.5503 9.5503 9.5783 9.5783 10.2422 10.2422 10.2916 10.2916 k = 0.1930 0.3343 0.5417 ( 5704 PWs) bands (ev): -11.0667 -11.0667 -11.0573 -11.0573 2.3712 2.3712 2.3773 2.3773 2.7519 2.7519 2.7707 2.7707 3.1134 3.1134 3.1290 3.1290 7.0342 7.0342 7.0421 7.0421 7.3163 7.3163 7.3370 7.3370 8.5673 8.5673 8.5813 8.5813 8.6776 8.6776 8.6877 8.6877 9.0793 9.0793 9.1005 9.1005 9.5358 9.5358 9.5612 9.5612 10.1814 10.1814 10.2285 10.2285 k = 0.1842 0.3191 0.5417 ( 5708 PWs) bands (ev): -11.0669 -11.0669 -11.0570 -11.0570 2.3532 2.3532 2.3593 2.3593 2.7465 2.7465 2.7658 2.7658 3.1321 3.1321 3.1485 3.1485 7.0178 7.0178 7.0252 7.0252 7.3364 7.3364 7.3573 7.3573 8.5969 8.5969 8.6120 8.6120 8.7034 8.7034 8.7134 8.7134 9.0990 9.0990 9.1216 9.1216 9.5213 9.5213 9.5441 9.5441 10.1184 10.1184 10.1635 10.1635 k = 0.1754 0.3039 0.5417 ( 5702 PWs) bands (ev): -11.0671 -11.0671 -11.0566 -11.0566 2.3357 2.3357 2.3420 2.3420 2.7403 2.7403 2.7602 2.7602 3.1506 3.1506 3.1677 3.1677 7.0001 7.0001 7.0069 7.0069 7.3594 7.3594 7.3807 7.3807 8.6277 8.6277 8.6439 8.6439 8.7316 8.7316 8.7411 8.7411 9.1164 9.1164 9.1403 9.1403 9.5067 9.5067 9.5269 9.5269 10.0544 10.0544 10.0978 10.0978 k = 0.1667 0.2887 0.5417 ( 5708 PWs) bands (ev): -11.0673 -11.0673 -11.0563 -11.0563 2.3188 2.3188 2.3253 2.3253 2.7336 2.7336 2.7539 2.7539 3.1686 3.1686 3.1866 3.1866 6.9816 6.9816 6.9879 6.9879 7.3852 7.3852 7.4068 7.4068 8.6591 8.6591 8.6764 8.6764 8.7626 8.7626 8.7711 8.7711 9.1312 9.1312 9.1563 9.1563 9.4917 9.4917 9.5094 9.5094 9.9909 9.9909 10.0328 10.0328 k = 0.1579 0.2735 0.5417 ( 5712 PWs) bands (ev): -11.0675 -11.0675 -11.0560 -11.0560 2.3027 2.3027 2.3093 2.3093 2.7264 2.7264 2.7471 2.7471 3.1863 3.1863 3.2049 3.2049 6.9625 6.9625 6.9683 6.9683 7.4136 7.4136 7.4356 7.4356 8.6903 8.6903 8.7086 8.7086 8.7962 8.7962 8.8033 8.8033 9.1431 9.1431 9.1692 9.1692 9.4759 9.4759 9.4915 9.4915 9.9290 9.9290 9.9699 9.9699 k = 0.1491 0.2583 0.5417 ( 5716 PWs) bands (ev): -11.0677 -11.0677 -11.0557 -11.0557 2.2873 2.2873 2.2942 2.2942 2.7188 2.7188 2.7398 2.7398 3.2034 3.2034 3.2226 3.2226 6.9434 6.9434 6.9487 6.9487 7.4445 7.4445 7.4670 7.4670 8.7206 8.7206 8.7398 8.7398 8.8323 8.8323 8.8380 8.8380 9.1519 9.1519 9.1787 9.1787 9.4591 9.4591 9.4730 9.4730 9.8699 9.8699 9.9102 9.9102 k = 0.1404 0.2431 0.5417 ( 5716 PWs) bands (ev): -11.0679 -11.0679 -11.0555 -11.0555 2.2727 2.2727 2.2798 2.2798 2.7108 2.7108 2.7322 2.7322 3.2198 3.2198 3.2397 3.2397 6.9244 6.9244 6.9292 6.9292 7.4777 7.4777 7.5007 7.5007 8.7494 8.7494 8.7691 8.7691 8.8706 8.8706 8.8750 8.8750 9.1573 9.1573 9.1842 9.1842 9.4409 9.4409 9.4539 9.4540 9.8151 9.8151 9.8550 9.8550 k = 0.1316 0.2279 0.5417 ( 5724 PWs) bands (ev): -11.0681 -11.0681 -11.0552 -11.0552 2.2589 2.2589 2.2663 2.2663 2.7027 2.7027 2.7243 2.7243 3.2356 3.2356 3.2560 3.2560 6.9058 6.9058 6.9101 6.9101 7.5132 7.5132 7.5368 7.5368 8.7758 8.7758 8.7956 8.7956 8.9102 8.9102 8.9141 8.9141 9.1590 9.1590 9.1854 9.1854 9.4217 9.4217 9.4347 9.4347 9.7654 9.7654 9.8053 9.8053 k = 0.1228 0.2127 0.5417 ( 5716 PWs) bands (ev): -11.0682 -11.0682 -11.0549 -11.0549 2.2460 2.2460 2.2536 2.2536 2.6943 2.6943 2.7162 2.7162 3.2506 3.2506 3.2715 3.2715 6.8878 6.8878 6.8916 6.8916 7.5509 7.5509 7.5750 7.5750 8.7991 8.7992 8.8180 8.8180 8.9506 8.9506 8.9547 8.9547 9.1569 9.1569 9.1817 9.1817 9.4026 9.4027 9.4163 9.4163 9.7216 9.7217 9.7616 9.7616 k = 0.1140 0.1975 0.5417 ( 5704 PWs) bands (ev): -11.0684 -11.0684 -11.0547 -11.0547 2.2339 2.2339 2.2418 2.2418 2.6860 2.6860 2.7081 2.7081 3.2647 3.2647 3.2862 3.2862 6.8705 6.8705 6.8739 6.8739 7.5908 7.5908 7.6154 7.6154 8.8181 8.8181 8.8347 8.8347 8.9911 8.9911 8.9955 8.9955 9.1511 9.1511 9.1733 9.1733 9.3853 9.3853 9.4003 9.4003 9.6840 9.6840 9.7241 9.7241 k = 0.1053 0.1823 0.5417 ( 5700 PWs) bands (ev): -11.0685 -11.0685 -11.0544 -11.0544 2.2228 2.2228 2.2310 2.2310 2.6777 2.6777 2.6999 2.6999 3.2781 3.2781 3.2999 3.2999 6.8542 6.8542 6.8572 6.8572 7.6326 7.6326 7.6578 7.6578 8.8306 8.8306 8.8435 8.8435 9.0309 9.0309 9.0346 9.0346 9.1432 9.1432 9.1623 9.1623 9.3716 9.3716 9.3886 9.3886 9.6519 9.6519 9.6919 9.6919 k = 0.0965 0.1671 0.5417 ( 5704 PWs) bands (ev): -11.0687 -11.0687 -11.0542 -11.0542 2.2125 2.2125 2.2210 2.2210 2.6695 2.6695 2.6920 2.6920 3.2904 3.2904 3.3127 3.3127 6.8388 6.8388 6.8414 6.8414 7.6765 7.6765 7.7022 7.7022 8.8337 8.8337 8.8421 8.8421 9.0675 9.0675 9.0684 9.0684 9.1374 9.1374 9.1544 9.1544 9.3630 9.3630 9.3822 9.3822 9.6245 9.6245 9.6643 9.6643 k = 0.0877 0.1519 0.5417 ( 5704 PWs) bands (ev): -11.0688 -11.0688 -11.0540 -11.0540 2.2032 2.2032 2.2119 2.2119 2.6617 2.6617 2.6842 2.6842 3.3019 3.3019 3.3245 3.3245 6.8246 6.8246 6.8268 6.8268 7.7222 7.7222 7.7485 7.7485 8.8221 8.8221 8.8307 8.8307 9.0858 9.0858 9.0985 9.0985 9.1424 9.1424 9.1601 9.1601 9.3598 9.3598 9.3811 9.3811 9.6006 9.6006 9.6401 9.6401 k = 0.0789 0.1367 0.5417 ( 5698 PWs) bands (ev): -11.0689 -11.0689 -11.0539 -11.0539 2.1948 2.1948 2.2037 2.2037 2.6542 2.6542 2.6769 2.6769 3.3123 3.3123 3.3353 3.3353 6.8116 6.8116 6.8134 6.8134 7.7697 7.7697 7.7965 7.7965 8.7943 8.7943 8.8089 8.8089 9.0893 9.0893 9.1154 9.1154 9.1639 9.1639 9.1835 9.1835 9.3619 9.3619 9.3848 9.3848 9.5792 9.5792 9.6184 9.6184 k = 0.0702 0.1215 0.5417 ( 5698 PWs) bands (ev): -11.0690 -11.0690 -11.0537 -11.0537 2.1873 2.1873 2.1964 2.1964 2.6472 2.6472 2.6699 2.6699 3.3218 3.3218 3.3450 3.3450 6.7998 6.7998 6.8013 6.8013 7.8188 7.8188 7.8461 7.8461 8.7548 8.7548 8.7751 8.7751 9.0905 9.0905 9.1255 9.1255 9.1930 9.1930 9.2134 9.2134 9.3684 9.3684 9.3925 9.3925 9.5595 9.5595 9.5985 9.5985 k = 0.0614 0.1064 0.5417 ( 5702 PWs) bands (ev): -11.0691 -11.0691 -11.0536 -11.0536 2.1807 2.1807 2.1900 2.1900 2.6408 2.6408 2.6636 2.6636 3.3301 3.3301 3.3536 3.3536 6.7893 6.7893 6.7905 6.7905 7.8695 7.8695 7.8973 7.8973 8.7071 8.7071 8.7315 8.7315 9.0938 9.0938 9.1351 9.1351 9.2222 9.2222 9.2431 9.2431 9.3783 9.3783 9.4033 9.4033 9.5409 9.5409 9.5799 9.5799 k = 0.0526 0.0912 0.5417 ( 5686 PWs) bands (ev): -11.0692 -11.0692 -11.0534 -11.0534 2.1750 2.1750 2.1844 2.1844 2.6350 2.6350 2.6578 2.6578 3.3374 3.3374 3.3611 3.3611 6.7801 6.7801 6.7811 6.7811 7.9215 7.9215 7.9497 7.9497 8.6542 8.6542 8.6812 8.6812 9.0989 9.0989 9.1448 9.1448 9.2494 9.2494 9.2706 9.2706 9.3905 9.3905 9.4163 9.4163 9.5231 9.5231 9.5622 9.5622 k = 0.0439 0.0760 0.5417 ( 5690 PWs) bands (ev): -11.0693 -11.0693 -11.0533 -11.0533 2.1702 2.1702 2.1798 2.1798 2.6299 2.6299 2.6528 2.6528 3.3437 3.3437 3.3675 3.3675 6.7723 6.7723 6.7730 6.7730 7.9745 7.9745 8.0032 8.0032 8.5982 8.5982 8.6267 8.6267 9.1046 9.1046 9.1540 9.1540 9.2743 9.2743 9.2952 9.2952 9.4038 9.4038 9.4301 9.4301 9.5060 9.5060 9.5454 9.5454 k = 0.0351 0.0608 0.5417 ( 5690 PWs) bands (ev): -11.0693 -11.0693 -11.0532 -11.0532 2.1663 2.1663 2.1760 2.1760 2.6257 2.6257 2.6486 2.6486 3.3488 3.3488 3.3728 3.3728 6.7659 6.7659 6.7664 6.7664 8.0282 8.0282 8.0571 8.0571 8.5408 8.5408 8.5702 8.5702 9.1100 9.1100 9.1619 9.1619 9.2968 9.2968 9.3169 9.3169 9.4166 9.4166 9.4432 9.4432 9.4899 9.4899 9.5295 9.5295 k = 0.0263 0.0456 0.5417 ( 5682 PWs) bands (ev): -11.0693 -11.0693 -11.0532 -11.0532 2.1633 2.1633 2.1731 2.1731 2.6223 2.6223 2.6453 2.6453 3.3527 3.3527 3.3769 3.3769 6.7610 6.7610 6.7613 6.7613 8.0816 8.0816 8.1107 8.1107 8.4840 8.4840 8.5137 8.5137 9.1145 9.1145 9.1684 9.1684 9.3171 9.3171 9.3352 9.3352 9.4276 9.4276 9.4532 9.4532 9.4764 9.4764 9.5151 9.5151 k = 0.0175 0.0304 0.5417 ( 5686 PWs) bands (ev): -11.0694 -11.0694 -11.0531 -11.0531 2.1611 2.1611 2.1710 2.1710 2.6199 2.6199 2.6428 2.6428 3.3556 3.3556 3.3798 3.3798 6.7574 6.7574 6.7576 6.7576 8.1327 8.1327 8.1618 8.1618 8.4303 8.4303 8.4599 8.4599 9.1179 9.1179 9.1731 9.1731 9.3348 9.3348 9.3494 9.3494 9.4355 9.4356 9.4533 9.4533 9.4724 9.4724 9.5030 9.5030 k = 0.0088 0.0152 0.5417 ( 5686 PWs) bands (ev): -11.0694 -11.0694 -11.0531 -11.0531 2.1598 2.1598 2.1697 2.1697 2.6184 2.6184 2.6414 2.6414 3.3573 3.3573 3.3816 3.3816 6.7553 6.7553 6.7554 6.7554 8.1761 8.1761 8.2046 8.2046 8.3858 8.3858 8.4147 8.4147 9.1200 9.1200 9.1759 9.1759 9.3486 9.3486 9.3577 9.3577 9.4400 9.4400 9.4460 9.4460 9.4767 9.4767 9.4941 9.4941 k = 0.0000 0.0000 0.5417 ( 5686 PWs) bands (ev): -11.0694 -11.0694 -11.0531 -11.0531 2.1594 2.1594 2.1693 2.1693 2.6179 2.6179 2.6409 2.6409 3.3579 3.3579 3.3822 3.3822 6.7546 6.7546 6.7546 6.7546 8.1958 8.1958 8.2235 8.2235 8.3663 8.3663 8.3944 8.3944 9.1207 9.1207 9.1769 9.1769 9.3552 9.3552 9.3593 9.3593 9.4412 9.4412 9.4427 9.4427 9.4792 9.4792 9.4905 9.4905 k = 0.5000 0.2887 0.5417 ( 5740 PWs) bands (ev): -11.0651 -11.0651 -11.0594 -11.0594 2.5013 2.5013 2.5025 2.5025 2.7562 2.7562 2.7580 2.7580 3.0228 3.0228 3.0247 3.0247 7.0824 7.0824 7.0853 7.0853 7.3066 7.3066 7.3171 7.3171 8.3646 8.3646 8.3694 8.3694 8.5307 8.5307 8.5429 8.5429 9.0473 9.0473 9.0652 9.0652 9.5836 9.5836 9.6120 9.6120 10.4669 10.4669 10.4895 10.4895 k = 0.5000 0.2887 0.5242 ( 5736 PWs) bands (ev): -11.0683 -11.0627 -11.0618 -11.0561 2.4888 2.4899 2.5122 2.5133 2.7396 2.7414 2.7743 2.7755 3.0079 3.0103 3.0380 3.0397 7.0498 7.0516 7.1117 7.1160 7.2749 7.2865 7.3425 7.3520 8.3222 8.3267 8.4049 8.4104 8.5081 8.5198 8.5494 8.5615 9.0066 9.0251 9.0886 9.1056 9.5513 9.5781 9.6186 9.6483 10.4391 10.4577 10.4946 10.5212 k = 0.5000 0.2887 0.5067 ( 5732 PWs) bands (ev): -11.0715 -11.0659 -11.0585 -11.0529 2.4754 2.4762 2.5207 2.5213 2.7257 2.7269 2.7926 2.7928 2.9937 2.9972 3.0532 3.0549 7.0167 7.0176 7.1315 7.1363 7.2546 7.2666 7.3799 7.3886 8.2789 8.2833 8.4396 8.4485 8.4849 8.4932 8.5630 8.5748 8.9664 8.9854 9.1303 9.1463 9.5217 9.5468 9.6561 9.6870 10.4116 10.4265 10.5220 10.5525 k = 0.5000 0.2887 0.4893 ( 5728 PWs) bands (ev): -11.0747 -11.0692 -11.0552 -11.0496 2.4614 2.4617 2.5255 2.5258 2.7159 2.7159 2.8081 2.8104 2.9812 2.9864 3.0681 3.0699 6.9842 6.9842 7.1314 7.1339 7.2578 7.2674 7.4177 7.4257 8.2358 8.2400 8.4414 8.4601 8.4865 8.4883 8.5708 8.5822 8.9272 8.9463 9.1725 9.1873 9.4946 9.5179 9.6959 9.7279 10.3851 10.3965 10.5489 10.5827 k = 0.5000 0.2887 0.4718 ( 5724 PWs) bands (ev): -11.0779 -11.0724 -11.0519 -11.0464 2.4469 2.4471 2.5249 2.5264 2.7096 2.7112 2.8204 2.8257 2.9715 2.9793 3.0825 3.0847 6.9521 6.9528 7.1110 7.1117 7.2820 7.2882 7.4552 7.4626 8.1938 8.1979 8.4129 8.4291 8.5157 8.5157 8.5725 8.5834 8.8893 8.9081 9.2153 9.2289 9.4697 9.4911 9.7378 9.7706 10.3600 10.3683 10.5753 10.6117 k = 0.5000 0.2887 0.4543 ( 5718 PWs) bands (ev): -11.0810 -11.0755 -11.0487 -11.0432 2.4318 2.4326 2.5191 2.5220 2.7086 2.7121 2.8276 2.8365 2.9665 2.9774 3.0963 3.0989 6.9215 6.9229 7.0799 7.0825 7.3143 7.3183 7.4920 7.4987 8.1540 8.1580 8.3802 8.3954 8.5400 8.5405 8.5682 8.5788 8.8534 8.8714 9.2588 9.2711 9.4467 9.4660 9.7816 9.8151 10.3370 10.3426 10.6013 10.6392 k = 0.5000 0.2887 0.4368 ( 5724 PWs) bands (ev): -11.0840 -11.0786 -11.0454 -11.0400 2.4167 2.4181 2.5087 2.5128 2.7128 2.7181 2.8288 2.8409 2.9683 2.9818 3.1094 3.1125 6.8925 6.8947 7.0462 7.0499 7.3480 7.3509 7.5275 7.5337 8.1176 8.1214 8.3463 8.3607 8.5560 8.5560 8.5615 8.5698 8.8205 8.8368 9.3029 9.3137 9.4252 9.4420 9.8271 9.8610 10.3168 10.3199 10.6267 10.6648 k = 0.5000 0.2887 0.4194 ( 5724 PWs) bands (ev): -11.0870 -11.0817 -11.0422 -11.0369 2.4016 2.4037 2.4948 2.4997 2.7213 2.7282 2.8244 2.8383 2.9771 2.9921 3.1217 3.1254 6.8654 6.8682 7.0120 7.0164 7.3802 7.3824 7.5614 7.5670 8.0861 8.0897 8.3119 8.3257 8.5422 8.5496 8.5700 8.5718 8.7914 8.8052 9.3477 9.3556 9.4056 9.4188 9.8739 9.9081 10.3001 10.3009 10.6513 10.6877 k = 0.5000 0.2887 0.4019 ( 5730 PWs) bands (ev): -11.0899 -11.0847 -11.0390 -11.0338 2.3867 2.3894 2.4785 2.4840 2.7328 2.7412 2.8159 2.8305 2.9913 3.0066 3.1332 3.1374 6.8401 6.8436 6.9781 6.9827 7.4086 7.4103 7.5933 7.5982 8.0611 8.0645 8.2777 8.2906 8.5225 8.5300 8.5704 8.5756 8.7666 8.7770 9.3755 9.3916 9.3970 9.4088 9.9217 9.9559 10.2864 10.2878 10.6736 10.7055 k = 0.5000 0.2887 0.3844 ( 5732 PWs) bands (ev): -11.0927 -11.0876 -11.0359 -11.0308 2.3719 2.3752 2.4608 2.4667 2.7465 2.7563 2.8049 2.8195 3.0089 3.0240 3.1438 3.1486 6.8167 6.8209 6.9448 6.9496 7.4310 7.4327 7.6227 7.6269 8.0445 8.0477 8.2440 8.2558 8.4990 8.5061 8.5634 8.5718 8.7457 8.7523 9.3577 9.3722 9.4388 9.4499 9.9697 10.0036 10.2774 10.2809 10.6901 10.7132 k = 0.5000 0.2887 0.3669 ( 5734 PWs) bands (ev): -11.0954 -11.0905 -11.0329 -11.0279 2.3574 2.3612 2.4423 2.4484 2.7607 2.7727 2.7935 2.8068 3.0283 3.0428 3.1534 3.1588 6.7953 6.8001 6.9124 6.9172 7.4458 7.4476 7.6492 7.6527 8.0379 8.0407 8.2110 8.2215 8.4727 8.4792 8.5505 8.5615 8.7271 8.7302 9.3362 9.3485 9.4846 9.4944 10.0167 10.0496 10.2752 10.2812 10.6943 10.7053 k = 0.5000 0.2887 0.3495 ( 5728 PWs) bands (ev): -11.0980 -11.0932 -11.0299 -11.0251 2.3431 2.3474 2.4235 2.4296 2.7692 2.7883 2.7894 2.7940 3.0485 3.0625 3.1621 3.1681 6.7757 6.7812 6.8810 6.8858 7.4518 7.4539 7.6727 7.6754 8.0421 8.0448 8.1789 8.1877 8.4444 8.4502 8.5343 8.5470 8.7088 8.7090 9.3137 9.3243 9.5304 9.5394 10.0606 10.0915 10.2821 10.2912 10.6822 10.6835 k = 0.5000 0.2887 0.3320 ( 5716 PWs) bands (ev): -11.1006 -11.0959 -11.0270 -11.0223 2.3291 2.3339 2.4048 2.4108 2.7609 2.7792 2.8004 2.8085 3.0691 3.0824 3.1697 3.1764 6.7581 6.7642 6.8507 6.8555 7.4492 7.4516 7.6928 7.6948 8.0570 8.0596 8.1476 8.1545 8.4148 8.4199 8.5169 8.5304 8.6874 8.6893 9.2904 9.2996 9.5760 9.5844 10.0984 10.1263 10.3007 10.3139 10.6548 10.6583 k = 0.5000 0.2887 0.3145 ( 5708 PWs) bands (ev): -11.1030 -11.0985 -11.0242 -11.0197 2.3155 2.3206 2.3863 2.3922 2.7485 2.7656 2.8173 2.8270 3.0896 3.1022 3.1764 3.1837 6.7423 6.7490 6.8217 6.8263 7.4388 7.4415 7.7096 7.7110 8.0805 8.0837 8.1178 8.1221 8.3846 8.3889 8.5001 8.5134 8.6644 8.6677 9.2666 9.2747 9.6211 9.6291 10.1282 10.1525 10.3328 10.3503 10.6240 10.6297 k = 0.5000 0.2887 0.2970 ( 5710 PWs) bands (ev): -11.1053 -11.1010 -11.0214 -11.0171 2.3022 2.3076 2.3683 2.3740 2.7358 2.7522 2.8352 2.8458 3.1097 3.1217 3.1820 3.1900 6.7283 6.7355 6.7940 6.7983 7.4225 7.4254 7.7232 7.7240 8.0836 8.0880 8.1165 8.1174 8.3546 8.3580 8.4844 8.4969 8.6399 8.6441 9.2425 9.2496 9.6656 9.6733 10.1505 10.1718 10.3771 10.3980 10.5939 10.6006 k = 0.5000 0.2887 0.2796 ( 5706 PWs) bands (ev): -11.1075 -11.1034 -11.0188 -11.0147 2.2893 2.2949 2.3508 2.3564 2.7235 2.7394 2.8534 2.8646 3.1293 3.1406 3.1867 3.1954 6.7160 6.7238 6.7676 6.7717 7.4019 7.4050 7.7339 7.7343 8.0551 8.0565 8.1519 8.1540 8.3259 8.3283 8.4698 8.4807 8.6148 8.6192 9.2184 9.2247 9.7092 9.7165 10.1681 10.1874 10.4294 10.4522 10.5667 10.5741 k = 0.5000 0.2887 0.2621 ( 5700 PWs) bands (ev): -11.1096 -11.1057 -11.0163 -11.0124 2.2768 2.2826 2.3340 2.3394 2.7118 2.7272 2.8717 2.8834 3.1483 3.1588 3.1904 3.1998 6.7054 6.7136 6.7426 6.7464 7.3786 7.3818 7.7422 7.7423 8.0248 8.0257 8.1890 8.1923 8.3015 8.3020 8.4551 8.4638 8.5907 8.5946 9.1945 9.2001 9.7516 9.7587 10.1835 10.2015 10.4809 10.5011 10.5492 10.5605 k = 0.5000 0.2887 0.2446 ( 5708 PWs) bands (ev): -11.1115 -11.1078 -11.0139 -11.0102 2.2649 2.2707 2.3181 2.3231 2.7008 2.7157 2.8899 2.9020 3.1664 3.1759 3.1933 3.2036 6.6963 6.7048 6.7191 6.7227 7.3539 7.3571 7.7485 7.7486 7.9936 7.9966 8.2145 8.2201 8.2898 8.2921 8.4383 8.4442 8.5698 8.5725 9.1712 9.1762 9.7925 9.7993 10.1981 10.2153 10.4958 10.5050 10.5756 10.5983 k = 0.5000 0.2887 0.2272 ( 5696 PWs) bands (ev): -11.1133 -11.1099 -11.0116 -11.0081 2.2535 2.2593 2.3029 2.3077 2.6907 2.7049 2.9079 2.9204 3.1831 3.1911 3.1956 3.2073 6.6880 6.6962 6.6977 6.7016 7.3287 7.3320 7.7536 7.7538 7.9629 7.9678 8.2101 8.2153 8.3125 8.3150 8.4174 8.4201 8.5543 8.5552 9.1487 9.1532 9.8316 9.8382 10.2128 10.2293 10.4819 10.4883 10.6372 10.6625 k = 0.5000 0.2887 0.2097 ( 5700 PWs) bands (ev): -11.1150 -11.1118 -11.0094 -11.0062 2.2426 2.2484 2.2887 2.2932 2.6813 2.6948 2.9256 2.9384 3.1934 3.2009 3.2026 3.2145 6.6745 6.6783 6.6845 6.6925 7.3039 7.3071 7.7582 7.7583 7.9331 7.9397 8.1899 8.1938 8.3521 8.3544 8.3917 8.3924 8.5440 8.5448 9.1273 9.1313 9.8686 9.8748 10.2277 10.2436 10.4671 10.4722 10.7058 10.7317 k = 0.5000 0.2887 0.1922 ( 5700 PWs) bands (ev): -11.1166 -11.1136 -11.0074 -11.0044 2.2325 2.2380 2.2755 2.2797 2.6729 2.6856 2.9430 2.9559 3.1945 3.2038 3.2169 3.2268 6.6560 6.6590 6.6790 6.6875 7.2798 7.2830 7.7627 7.7628 7.9044 7.9126 8.1668 8.1698 8.3542 8.3554 8.4022 8.4023 8.5385 8.5403 9.1071 9.1107 9.9030 9.9088 10.2428 10.2583 10.4559 10.4595 10.7767 10.8028 k = 0.5000 0.2887 0.1747 ( 5716 PWs) bands (ev): -11.1180 -11.1152 -11.0055 -11.0028 2.2230 2.2283 2.2633 2.2672 2.6653 2.6771 2.9598 2.9729 3.1939 3.2039 3.2310 3.2397 6.6385 6.6411 6.6752 6.6837 7.2571 7.2600 7.7674 7.7679 7.8772 7.8868 8.1440 8.1464 8.3182 8.3216 8.4451 8.4456 8.5371 8.5395 9.0885 9.0918 9.9345 9.9397 10.2580 10.2730 10.4493 10.4513 10.8486 10.8747 k = 0.5000 0.2887 0.1573 ( 5720 PWs) bands (ev): -11.1193 -11.1168 -11.0038 -11.0013 2.2143 2.2192 2.2522 2.2557 2.6585 2.6694 2.9762 2.9893 3.1923 3.2028 3.2442 3.2519 6.6225 6.6248 6.6725 6.6808 7.2359 7.2387 7.7725 7.7739 7.8517 7.8630 8.1225 8.1243 8.2801 8.2846 8.4872 8.4877 8.5387 8.5411 9.0717 9.0746 9.9626 9.9671 10.2730 10.2875 10.4479 10.4480 10.9207 10.9463 k = 0.5000 0.2887 0.1398 ( 5712 PWs) bands (ev): -11.1204 -11.1182 -11.0022 -11.0000 2.2063 2.2109 2.2422 2.2453 2.6527 2.6625 2.9918 3.0048 3.1900 3.2008 3.2562 3.2630 6.6080 6.6100 6.6707 6.6787 7.2165 7.2190 7.7776 7.7807 7.8286 7.8421 8.1027 8.1041 8.2412 8.2466 8.5244 8.5256 8.5440 8.5458 9.0567 9.0593 9.9871 9.9907 10.2877 10.3015 10.4499 10.4520 10.9899 11.0087 k = 0.5000 0.2887 0.1223 ( 5704 PWs) bands (ev): -11.1214 -11.1194 -11.0008 -10.9988 2.1993 2.2034 2.2333 2.2361 2.6476 2.6564 3.0067 3.0194 3.1871 3.1979 3.2670 3.2729 6.5951 6.5969 6.6697 6.6771 7.1990 7.2014 7.7805 7.7870 7.8098 7.8269 8.0848 8.0858 8.2027 8.2086 8.5407 8.5433 8.5677 8.5678 9.0438 9.0461 10.0077 10.0105 10.3018 10.3148 10.4569 10.4611 10.9939 11.0029 k = 0.5000 0.2887 0.1048 ( 5704 PWs) bands (ev): -11.1222 -11.1205 -10.9996 -10.9979 2.1931 2.1967 2.2256 2.2279 2.6434 2.6511 3.0207 3.0330 3.1837 3.1944 3.2764 3.2815 6.5839 6.5854 6.6693 6.6760 7.1838 7.1858 7.7768 7.7818 7.8066 7.8220 8.0690 8.0698 8.1652 8.1714 8.5457 8.5480 8.5989 8.5990 9.0330 9.0350 10.0245 10.0265 10.3150 10.3271 10.4686 10.4748 10.9735 10.9841 k = 0.5000 0.2887 0.0874 ( 5698 PWs) bands (ev): -11.1229 -11.1215 -10.9985 -10.9970 2.1878 2.1909 2.2190 2.2210 2.6400 2.6465 3.0337 3.0452 3.1801 3.1904 3.2846 3.2889 6.5744 6.5756 6.6694 6.6752 7.1707 7.1725 7.7667 7.7675 7.8167 7.8275 8.0555 8.0560 8.1294 8.1357 8.5495 8.5516 8.6265 8.6266 9.0243 9.0260 10.0378 10.0390 10.3272 10.3380 10.4842 10.4919 10.9498 10.9613 k = 0.5000 0.2887 0.0699 ( 5686 PWs) bands (ev): -11.1234 -11.1223 -10.9975 -10.9964 2.1835 2.1861 2.2137 2.2153 2.6374 2.6426 3.0454 3.0558 3.1766 3.1860 3.2914 3.2948 6.5666 6.5676 6.6698 6.6746 7.1600 7.1614 7.7544 7.7552 7.8298 7.8383 8.0444 8.0446 8.0960 8.1022 8.5529 8.5545 8.6494 8.6494 9.0176 9.0190 10.0478 10.0484 10.3381 10.3471 10.5025 10.5110 10.9250 10.9365 k = 0.5000 0.2887 0.0524 ( 5686 PWs) bands (ev): -11.1238 -11.1230 -10.9968 -10.9959 2.1803 2.1822 2.2096 2.2108 2.6355 2.6394 3.0557 3.0644 3.1735 3.1815 3.2969 3.2994 6.5605 6.5613 6.6704 6.6742 7.1516 7.1527 7.7439 7.7451 7.8441 7.8509 8.0356 8.0357 8.0662 8.0721 8.5556 8.5569 8.6672 8.6673 9.0129 9.0139 10.0551 10.0553 10.3472 10.3542 10.5218 10.5301 10.9013 10.9118 k = 0.5000 0.2887 0.0349 ( 5682 PWs) bands (ev): -11.1240 -11.1235 -10.9962 -10.9956 2.1780 2.1793 2.2067 2.2075 2.6344 2.6370 3.0641 3.0705 3.1713 3.1772 3.3009 3.3026 6.5562 6.5567 6.6711 6.6737 7.1456 7.1464 7.7364 7.7374 7.8581 7.8633 8.0291 8.0294 8.0417 8.0467 8.5577 8.5585 8.6799 8.6800 9.0098 9.0105 10.0600 10.0600 10.3543 10.3591 10.5398 10.5465 10.8814 10.8897 k = 0.5000 0.2887 0.0175 ( 5682 PWs) bands (ev): -11.1241 -11.1238 -10.9958 -10.9955 2.1767 2.1774 2.2050 2.2054 2.6340 2.6353 3.0702 3.0736 3.1705 3.1737 3.3035 3.3043 6.5537 6.5539 6.6718 6.6731 7.1421 7.1425 7.7320 7.7326 7.8695 7.8725 8.0242 8.0247 8.0261 8.0294 8.5590 8.5595 8.6875 8.6876 9.0081 9.0085 10.0627 10.0627 10.3592 10.3616 10.5534 10.5573 10.8687 10.8733 k = 0.5000 0.2887-0.0000 ( 5692 PWs) bands (ev): -11.1241 -11.1241 -10.9956 -10.9956 2.1765 2.1765 2.2046 2.2046 2.6343 2.6343 3.0735 3.0735 3.1713 3.1713 3.3046 3.3046 6.5529 6.5529 6.6725 6.6725 7.1411 7.1411 7.7307 7.7307 7.8751 7.8751 8.0196 8.0196 8.0249 8.0249 8.5596 8.5596 8.6901 8.6901 9.0077 9.0077 10.0636 10.0636 10.3616 10.3616 10.5598 10.5598 10.8657 10.8657 k = 0.3333 0.5774-0.0000 ( 5700 PWs) bands (ev): -11.0653 -11.0588 -11.0588 -11.0522 2.0664 2.0664 2.3825 2.3857 2.3932 2.3932 3.1612 3.1612 3.1778 3.1881 3.3649 3.3649 6.6713 6.6713 7.0029 7.0081 7.0153 7.0153 7.6522 7.6562 7.6567 7.6567 7.7268 7.7268 7.9305 7.9305 8.6345 8.6714 8.6714 8.6907 9.0521 9.0521 10.2506 10.2684 10.2806 10.2807 10.3761 10.3761 11.2602 11.2602 k = 0.3333 0.5774 0.0175 ( 5697 PWs) bands (ev): -11.0653 -11.0593 -11.0583 -11.0522 2.0671 2.0672 2.3801 2.3891 2.3893 2.3981 3.1529 3.1686 3.1732 3.1917 3.3639 3.3642 6.6722 6.6727 6.9694 6.9794 7.0434 7.0531 7.6438 7.6466 7.6673 7.6695 7.7266 7.7277 7.9295 7.9298 8.6243 8.6457 8.6975 8.7013 9.0524 9.0525 10.2340 10.2608 10.2815 10.2944 10.3697 10.3800 11.2597 11.2628 k = 0.3333 0.5774 0.0349 ( 5691 PWs) bands (ev): -11.0654 -11.0598 -11.0578 -11.0522 2.0693 2.0696 2.3776 2.3864 2.3948 2.4041 3.1436 3.1647 3.1751 3.1972 3.3611 3.3618 6.6753 6.6763 6.9354 6.9454 7.0828 7.0923 7.6364 7.6392 7.6828 7.6850 7.7272 7.7293 7.9267 7.9273 8.6037 8.6205 8.7229 8.7239 9.0534 9.0536 10.2073 10.2355 10.2976 10.3013 10.3600 10.3825 11.2614 11.2677 k = 0.3333 0.5774 0.0524 ( 5709 PWs) bands (ev): -11.0655 -11.0603 -11.0574 -11.0522 2.0732 2.0736 2.3761 2.3845 2.4017 2.4112 3.1334 3.1548 3.1805 3.2020 3.3566 3.3577 6.6807 6.6821 6.9036 6.9135 7.1234 7.1327 7.6318 7.6345 7.7009 7.7030 7.7285 7.7316 7.9224 7.9232 8.5808 8.5958 8.7477 8.7504 9.0551 9.0553 10.1764 10.2054 10.3005 10.3113 10.3467 10.3850 11.2648 11.2743 k = 0.3333 0.5774 0.0699 ( 5709 PWs) bands (ev): -11.0656 -11.0608 -11.0570 -11.0522 2.0786 2.0792 2.3756 2.3837 2.4096 2.4193 3.1224 3.1440 3.1849 3.2059 3.3505 3.3518 6.6883 6.6901 6.8740 6.8839 7.1650 7.1741 7.6298 7.6325 7.7217 7.7236 7.7304 7.7344 7.9165 7.9175 8.5576 8.5719 8.7736 8.7771 9.0572 9.0576 10.1417 10.1709 10.2926 10.3225 10.3301 10.3882 11.2695 11.2823 k = 0.3333 0.5774 0.0874 ( 5715 PWs) bands (ev): -11.0657 -11.0614 -11.0566 -11.0522 2.0855 2.0863 2.3762 2.3838 2.4187 2.4284 3.1106 3.1322 3.1882 3.2088 3.3426 3.3443 6.6979 6.7002 6.8470 6.8568 7.2072 7.2160 7.6307 7.6333 7.7327 7.7377 7.7450 7.7467 7.9095 7.9106 8.5348 8.5490 8.8000 8.8037 9.0597 9.0602 10.1035 10.1324 10.2790 10.3108 10.3315 10.3916 11.2749 11.2911 k = 0.3333 0.5774 0.1048 ( 5697 PWs) bands (ev): -11.0659 -11.0619 -11.0563 -11.0522 2.0940 2.0949 2.3777 2.3849 2.4288 2.4385 3.0980 3.1195 3.1905 3.2106 3.3331 3.3351 6.7097 6.7123 6.8224 6.8321 7.2494 7.2578 7.6343 7.6369 7.7353 7.7412 7.7708 7.7721 7.9016 7.9028 8.5131 8.5274 8.8263 8.8301 9.0623 9.0628 10.0623 10.0905 10.2613 10.2894 10.3388 10.3950 11.2804 11.2999 k = 0.3333 0.5774 0.1223 ( 5703 PWs) bands (ev): -11.0661 -11.0624 -11.0560 -11.0523 2.1040 2.1050 2.3802 2.3870 2.4399 2.4496 3.0847 3.1061 3.1917 3.2112 3.3220 3.3243 6.7234 6.7263 6.8005 6.8100 7.2912 7.2992 7.6407 7.6431 7.7377 7.7445 7.7989 7.7998 7.8934 7.8946 8.4928 8.5073 8.8526 8.8563 9.0647 9.0653 10.0183 10.0456 10.2409 10.2667 10.3446 10.3980 11.2854 11.3081 k = 0.3333 0.5774 0.1398 ( 5718 PWs) bands (ev): -11.0663 -11.0629 -11.0558 -11.0523 2.1155 2.1167 2.3836 2.3900 2.4520 2.4617 3.0707 3.0919 3.1918 3.2108 3.3093 3.3118 6.7390 6.7421 6.7812 6.7905 7.3319 7.3394 7.6498 7.6521 7.7395 7.7470 7.8294 7.8296 7.8857 7.8868 8.4743 8.4892 8.8785 8.8820 9.0665 9.0673 9.9722 9.9985 10.2193 10.2435 10.3492 10.4006 11.2893 11.3150 k = 0.3333 0.5774 0.1573 ( 5721 PWs) bands (ev): -11.0665 -11.0633 -11.0556 -11.0524 2.1284 2.1298 2.3881 2.3939 2.4652 2.4747 3.0561 3.0770 3.1907 3.2092 3.2950 3.2978 6.7563 6.7596 6.7648 6.7738 7.3708 7.3776 7.6617 7.6637 7.7399 7.7479 7.8602 7.8620 7.8804 7.8805 8.4583 8.4738 8.9038 8.9071 9.0674 9.0683 9.9243 9.9495 10.1974 10.2206 10.3529 10.4029 11.2916 11.3202 k = 0.3333 0.5774 0.1747 ( 5721 PWs) bands (ev): -11.0667 -11.0638 -11.0555 -11.0525 2.1428 2.1443 2.3934 2.3987 2.4793 2.4887 3.0409 3.0616 3.1886 3.2065 3.2793 3.2822 6.7510 6.7598 6.7753 6.7787 7.4069 7.4131 7.6763 7.6778 7.7379 7.7462 7.8723 7.8767 7.8966 7.8984 8.4455 8.4615 8.9282 8.9314 9.0669 9.0680 9.8751 9.8992 10.1763 10.1988 10.3558 10.4048 11.2919 11.3229 k = 0.3333 0.5774 0.1922 ( 5721 PWs) bands (ev): -11.0669 -11.0642 -11.0554 -11.0527 2.1586 2.1603 2.3996 2.4044 2.4943 2.5036 3.0251 3.0455 3.1853 3.2026 3.2621 3.2652 6.7401 6.7486 6.7957 6.7991 7.4393 7.4448 7.6936 7.6940 7.7327 7.7413 7.8725 7.8768 7.9331 7.9333 8.4365 8.4533 8.9517 8.9546 9.0646 9.0658 9.8251 9.8482 10.1568 10.1791 10.3580 10.4065 11.2897 11.3227 k = 0.3333 0.5774 0.2097 ( 5727 PWs) bands (ev): -11.0670 -11.0645 -11.0554 -11.0529 2.1759 2.1777 2.4067 2.4109 2.5102 2.5193 3.0089 3.0288 3.1809 3.1976 3.2435 3.2467 6.7321 6.7403 6.8175 6.8208 7.4671 7.4718 7.7098 7.7135 7.7238 7.7355 7.8761 7.8811 7.9706 7.9713 8.4322 8.4499 8.9738 8.9764 9.0600 9.0614 9.7747 9.7969 10.1400 10.1621 10.3595 10.4077 11.2844 11.3193 k = 0.3333 0.5774 0.2272 ( 5745 PWs) bands (ev): -11.0672 -11.0649 -11.0554 -11.0531 2.1944 2.1964 2.4146 2.4182 2.5270 2.5358 2.9923 3.0117 3.1752 3.1915 3.2237 3.2268 6.7268 6.7347 6.8404 6.8436 7.4893 7.4932 7.7106 7.7115 7.7360 7.7436 7.8837 7.8896 8.0094 8.0110 8.4335 8.4519 8.9943 8.9966 9.0525 9.0541 9.7243 9.7458 10.1264 10.1486 10.3601 10.4085 11.2758 11.3122 k = 0.3333 0.5774 0.2446 ( 5739 PWs) bands (ev): -11.0673 -11.0651 -11.0555 -11.0534 2.2143 2.2164 2.4233 2.4263 2.5446 2.5531 2.9752 2.9942 3.1682 3.1842 3.2028 3.2055 6.7244 6.7319 6.8644 6.8673 7.5051 7.5082 7.6963 7.6968 7.7609 7.7659 7.8949 7.9017 8.0497 8.0520 8.4407 8.4600 9.0129 9.0150 9.0419 9.0436 9.6745 9.6953 10.1169 10.1392 10.3594 10.4083 11.2634 11.3013 k = 0.3333 0.5774 0.2621 ( 5751 PWs) bands (ev): -11.0674 -11.0654 -11.0556 -11.0537 2.2354 2.2377 2.4328 2.4352 2.5629 2.5710 2.9579 2.9763 3.1593 3.1759 3.1814 3.1830 6.7248 6.7319 6.8892 6.8918 7.5139 7.5163 7.6788 7.6790 7.7883 7.7924 7.9094 7.9169 8.0911 8.0941 8.4542 8.4742 9.0277 9.0292 9.0296 9.0311 9.6255 9.6459 10.1118 10.1344 10.3571 10.4069 11.2473 11.2864 k = 0.3333 0.5774 0.2796 ( 5760 PWs) bands (ev): -11.0674 -11.0655 -11.0558 -11.0541 2.2578 2.2603 2.4430 2.4448 2.5819 2.5896 2.9402 2.9581 3.1463 3.1592 3.1619 3.1665 6.7280 6.7348 6.9147 6.9169 7.5155 7.5172 7.6590 7.6597 7.8181 7.8217 7.9268 7.9348 8.1336 8.1373 8.4738 8.4942 9.0097 9.0118 9.0430 9.0446 9.5780 9.5982 10.1115 10.1346 10.3523 10.4033 11.2272 11.2688 k = 0.3333 0.5774 0.2970 ( 5760 PWs) bands (ev): -11.0674 -11.0657 -11.0560 -11.0545 2.2813 2.2839 2.4540 2.4551 2.6016 2.6087 2.9224 2.9396 3.1259 3.1343 3.1476 3.1560 6.7339 6.7403 6.9408 6.9424 7.5101 7.5112 7.6376 7.6393 7.8501 7.8535 7.9467 7.9552 8.1772 8.1815 8.4986 8.5191 8.9880 8.9903 9.0540 9.0553 9.5326 9.5529 10.1164 10.1400 10.3443 10.3968 11.2032 11.2441 k = 0.3333 0.5774 0.3145 ( 5742 PWs) bands (ev): -11.0673 -11.0658 -11.0563 -11.0549 2.3060 2.3088 2.4656 2.4660 2.6218 2.6283 2.9045 2.9209 3.1012 3.1082 3.1356 3.1444 6.7426 6.7486 6.9673 6.9683 7.4981 7.4987 7.6152 7.6179 7.8843 7.8875 7.9690 7.9779 8.2217 8.2265 8.5273 8.5476 8.9625 8.9649 9.0618 9.0629 9.4901 9.5107 10.1262 10.1505 10.3320 10.3862 11.1753 11.2104 k = 0.3333 0.5774 0.3320 ( 5733 PWs) bands (ev): -11.0672 -11.0658 -11.0566 -11.0554 2.3317 2.3346 2.4776 2.4779 2.6424 2.6483 2.8865 2.9021 3.0746 3.0812 3.1233 3.1319 6.7540 6.7596 6.9941 6.9944 7.4803 7.4806 7.5922 7.5957 7.9205 7.9236 7.9937 8.0027 8.2673 8.2724 8.5581 8.5778 8.9334 8.9361 9.0662 9.0670 9.4515 9.4730 10.1411 10.1662 10.3144 10.3704 11.1438 11.1833 k = 0.3333 0.5774 0.3495 ( 5727 PWs) bands (ev): -11.0671 -11.0658 -11.0570 -11.0559 2.3584 2.3615 2.4898 2.4908 2.6634 2.6684 2.8687 2.8832 3.0468 3.0531 3.1104 3.1183 6.7679 6.7731 7.0205 7.0210 7.4574 7.4575 7.5686 7.5729 7.9588 7.9617 8.0205 8.0296 8.3136 8.3190 8.5888 8.6075 8.9011 8.9039 9.0670 9.0675 9.4182 9.4410 10.1606 10.1867 10.2906 10.3482 11.1089 11.1512 k = 0.3333 0.5774 0.3669 ( 5715 PWs) bands (ev): -11.0669 -11.0657 -11.0574 -11.0564 2.3861 2.3894 2.5027 2.5044 2.6846 2.6885 2.8512 2.8645 3.0180 3.0242 3.0966 3.1038 6.7844 6.7892 7.0467 7.0480 7.4303 7.4304 7.5447 7.5497 7.9988 8.0017 8.0495 8.0585 8.3607 8.3663 8.6169 8.6340 8.8658 8.8688 9.0639 9.0641 9.3920 9.4166 10.1842 10.2118 10.2600 10.3191 11.0710 11.1139 k = 0.3333 0.5774 0.3844 ( 5715 PWs) bands (ev): -11.0666 -11.0655 -11.0578 -11.0569 2.4146 2.4180 2.5160 2.5185 2.7057 2.7081 2.8344 2.8461 2.9884 2.9945 3.0820 3.0884 6.8034 6.8078 7.0727 7.0749 7.3997 7.3999 7.5205 7.5262 8.0405 8.0433 8.0804 8.0894 8.4084 8.4141 8.6395 8.6546 8.8280 8.8312 9.0567 9.0570 9.3748 9.4018 10.2108 10.2224 10.2411 10.2838 11.0304 11.0735 k = 0.3333 0.5774 0.4019 ( 5721 PWs) bands (ev): -11.0663 -11.0654 -11.0583 -11.0575 2.4440 2.4475 2.5300 2.5331 2.7260 2.7261 2.8195 2.8286 2.9580 2.9640 3.0666 3.0721 6.8248 6.8288 7.0986 7.1017 7.3665 7.3669 7.4962 7.5025 8.0837 8.0864 8.1134 8.1221 8.4563 8.4621 8.6541 8.6669 8.7880 8.7915 9.0454 9.0461 9.3686 9.3984 10.1782 10.2243 10.2580 10.2742 10.9874 11.0304 k = 0.3333 0.5774 0.4194 ( 5715 PWs) bands (ev): -11.0660 -11.0651 -11.0588 -11.0581 2.4741 2.4777 2.5444 2.5483 2.7396 2.7443 2.8092 2.8135 2.9269 2.9329 3.0503 3.0550 6.8484 6.8521 7.1243 7.1283 7.3312 7.3319 7.4718 7.4786 8.1282 8.1309 8.1482 8.1567 8.5044 8.5102 8.6587 8.6691 8.7463 8.7500 9.0299 9.0312 9.3749 9.4077 10.1281 10.1826 10.2846 10.3107 10.9424 10.9851 k = 0.3333 0.5774 0.4368 ( 5703 PWs) bands (ev): -11.0656 -11.0648 -11.0593 -11.0587 2.5048 2.5085 2.5594 2.5640 2.7433 2.7548 2.8064 2.8089 2.8953 2.9012 3.0333 3.0371 6.8742 6.8775 7.1497 7.1547 7.2944 7.2955 7.4474 7.4545 8.1739 8.1765 8.1848 8.1930 8.5524 8.5581 8.6524 8.6607 8.7032 8.7071 9.0106 9.0123 9.3940 9.4296 10.0730 10.1278 10.3217 10.3502 10.8957 10.9379 k = 0.3333 0.5774 0.4543 ( 5715 PWs) bands (ev): -11.0652 -11.0645 -11.0598 -11.0594 2.5362 2.5398 2.5749 2.5801 2.7357 2.7502 2.8144 2.8201 2.8633 2.8691 3.0155 3.0184 6.9021 6.9051 7.1745 7.1808 7.2567 7.2585 7.4230 7.4304 8.2204 8.2229 8.2231 8.2309 8.5999 8.6054 8.6361 8.6424 8.6591 8.6633 8.9873 8.9897 9.4250 9.4632 10.0139 10.0680 10.3622 10.3922 10.8478 10.8893 k = 0.3333 0.5774 0.4718 ( 5727 PWs) bands (ev): -11.0647 -11.0642 -11.0603 -11.0600 2.5680 2.5712 2.5912 2.5966 2.7221 2.7364 2.8308 2.8318 2.8359 2.8378 2.9971 2.9991 6.9319 6.9345 7.1965 7.2067 7.2184 7.2236 7.3986 7.4062 8.2628 8.2676 8.2689 8.2715 8.6103 8.6143 8.6152 8.6192 8.6470 8.6525 8.9605 8.9633 9.4661 9.5066 9.9518 10.0048 10.4051 10.4364 10.7991 10.8397 k = 0.3333 0.5774 0.4893 ( 5709 PWs) bands (ev): -11.0642 -11.0638 -11.0608 -11.0607 2.6002 2.6003 2.6106 2.6135 2.7064 2.7196 2.7981 2.8037 2.8522 2.8568 2.9781 2.9792 6.9635 6.9658 7.1789 7.1800 7.2280 7.2322 7.3742 7.3819 8.3039 8.3105 8.3151 8.3180 8.5691 8.5734 8.5782 8.5829 8.6928 8.6981 8.9302 8.9335 9.5153 9.5577 9.8878 9.9394 10.4498 10.4822 10.7501 10.7895 k = 0.3333 0.5774 0.5067 ( 5721 PWs) bands (ev): -11.0637 -11.0633 -11.0614 -11.0613 2.6207 2.6307 2.6326 2.6393 2.6898 2.7019 2.7652 2.7707 2.8735 2.8771 2.9586 2.9588 6.9967 6.9987 7.1419 7.1421 7.2515 7.2575 7.3499 7.3575 8.3462 8.3525 8.3625 8.3654 8.5238 8.5285 8.5406 8.5446 8.7374 8.7425 8.8967 8.9005 9.5706 9.6147 9.8226 9.8729 10.4957 10.5285 10.7017 10.7393 k = 0.3333 0.5774 0.5242 ( 5715 PWs) bands (ev): -11.0631 -11.0629 -11.0619 -11.0619 2.6380 2.6483 2.6636 2.6715 2.6746 2.6840 2.7322 2.7376 2.8951 2.8977 2.9379 2.9386 7.0314 7.0330 7.1042 7.1050 7.2756 7.2822 7.3259 7.3332 8.3895 8.3954 8.4094 8.4123 8.4787 8.4837 8.4992 8.5028 8.7804 8.7853 8.8604 8.8646 9.6302 9.6760 9.7574 9.8062 10.5415 10.5717 10.6579 10.6905 k = 0.3333 0.5774 0.5417 ( 5718 PWs) bands (ev): -11.0625 -11.0625 -11.0624 -11.0624 2.6549 2.6549 2.6660 2.6660 2.6988 2.6988 2.7050 2.7050 2.9166 2.9166 2.9183 2.9183 7.0673 7.0673 7.0685 7.0685 7.2975 7.2975 7.3110 7.3110 8.4330 8.4330 8.4400 8.4400 8.4552 8.4552 8.4585 8.4585 8.8215 8.8215 8.8261 8.8261 9.6929 9.6929 9.7402 9.7402 10.5805 10.5805 10.6496 10.6496 Writing output data file Zr3O.save init_run : 0.52s CPU 0.34s WALL ( 1 calls) electrons : 382.52s CPU 280.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 382.52s CPU 280.20s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.39s WALL ( 282 calls) cegterg : 323.44s CPU 247.10s WALL ( 674 calls) Called by sum_band: Called by *egterg: h_psi : 243.74s CPU 161.08s WALL ( 12166 calls) s_psi : 5.80s CPU 4.21s WALL ( 12166 calls) g_psi : 0.54s CPU 0.48s WALL ( 11210 calls) cdiaghg : 89.29s CPU 78.16s WALL ( 11492 calls) cegterg:over : 12.68s CPU 10.69s WALL ( 11210 calls) cegterg:upda : 11.84s CPU 10.26s WALL ( 11210 calls) cegterg:last : 5.60s CPU 5.20s WALL ( 2117 calls) cdiaghg:chol : 4.96s CPU 4.48s WALL ( 11492 calls) cdiaghg:inve : 2.92s CPU 2.56s WALL ( 11492 calls) cdiaghg:para : 4.90s CPU 4.36s WALL ( 22984 calls) Called by h_psi: h_psi:vloc : 220.96s CPU 144.16s WALL ( 12166 calls) h_psi:vnl : 22.28s CPU 16.49s WALL ( 12166 calls) add_vuspsi : 10.61s CPU 7.59s WALL ( 12166 calls) General routines calbec : 11.61s CPU 8.86s WALL ( 12166 calls) fft : 0.06s CPU 0.05s WALL ( 19 calls) ffts : 0.04s CPU 0.02s WALL ( 4 calls) fftw : 206.59s CPU 132.85s WALL ( 1153264 calls) interpolate : 0.04s CPU 0.02s WALL ( 4 calls) davcio : 0.34s CPU 0.88s WALL ( 564 calls) Parallel routines fft_scatter : 82.53s CPU 62.21s WALL ( 1153287 calls) PWSCF : 6m37.04s CPU 5m 3.27s WALL This run was terminated on: 5: 5:19 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=