Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:27:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CaSe.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 22 6 736 399 66 Max 33 23 7 742 415 69 Sum 1165 793 241 26565 14649 2421 bravais-lattice index = 14 lattice parameter (alat) = 7.8972 a.u. unit-cell volume = 348.2563 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.897167 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 356 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 2) = ( 0.0092593 -0.0053458 0.0075602), wk = 0.0028090 k( 3) = ( 0.0185185 -0.0106917 0.0151203), wk = 0.0028090 k( 4) = ( 0.0277778 -0.0160375 0.0226805), wk = 0.0028090 k( 5) = ( 0.0370370 -0.0213833 0.0302406), wk = 0.0028090 k( 6) = ( 0.0462963 -0.0267292 0.0378008), wk = 0.0028090 k( 7) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0028090 k( 8) = ( 0.0648148 -0.0374208 0.0529211), wk = 0.0028090 k( 9) = ( 0.0740741 -0.0427667 0.0604812), wk = 0.0028090 k( 10) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0028090 k( 11) = ( 0.0925926 -0.0534584 0.0756015), wk = 0.0028090 k( 12) = ( 0.1018518 -0.0588042 0.0831617), wk = 0.0028090 k( 13) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0028090 k( 14) = ( 0.1203704 -0.0694959 0.0982820), wk = 0.0028090 k( 15) = ( 0.1296296 -0.0748417 0.1058421), wk = 0.0028090 k( 16) = ( 0.1388889 -0.0801875 0.1134023), wk = 0.0028090 k( 17) = ( 0.1481482 -0.0855334 0.1209625), wk = 0.0028090 k( 18) = ( 0.1574074 -0.0908792 0.1285226), wk = 0.0028090 k( 19) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0028090 k( 20) = ( 0.1759259 -0.1015709 0.1436429), wk = 0.0028090 k( 21) = ( 0.1851852 -0.1069167 0.1512031), wk = 0.0028090 k( 22) = ( 0.1944444 -0.1122625 0.1587632), wk = 0.0028090 k( 23) = ( 0.2037037 -0.1176084 0.1663234), wk = 0.0028090 k( 24) = ( 0.2129630 -0.1229542 0.1738835), wk = 0.0028090 k( 25) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0028090 k( 26) = ( 0.2314815 -0.1336459 0.1890038), wk = 0.0028090 k( 27) = ( 0.2407407 -0.1389917 0.1965640), wk = 0.0028090 k( 28) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0028090 k( 29) = ( 0.2592593 -0.1496834 0.2116843), wk = 0.0028090 k( 30) = ( 0.2685185 -0.1550292 0.2192445), wk = 0.0028090 k( 31) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0028090 k( 32) = ( 0.2870370 -0.1657209 0.2343648), wk = 0.0028090 k( 33) = ( 0.2962963 -0.1710667 0.2419249), wk = 0.0028090 k( 34) = ( 0.3055556 -0.1764126 0.2494851), wk = 0.0028090 k( 35) = ( 0.3148148 -0.1817584 0.2570452), wk = 0.0028090 k( 36) = ( 0.3240741 -0.1871043 0.2646054), wk = 0.0028090 k( 37) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0028090 k( 38) = ( 0.3425926 -0.1977959 0.2797257), wk = 0.0028090 k( 39) = ( 0.3518519 -0.2031418 0.2872858), wk = 0.0028090 k( 40) = ( 0.3611111 -0.2084876 0.2948460), wk = 0.0028090 k( 41) = ( 0.3703704 -0.2138334 0.3024061), wk = 0.0028090 k( 42) = ( 0.3796296 -0.2191793 0.3099663), wk = 0.0028090 k( 43) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0028090 k( 44) = ( 0.3981481 -0.2298709 0.3250866), wk = 0.0028090 k( 45) = ( 0.4074074 -0.2352168 0.3326468), wk = 0.0028090 k( 46) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0028090 k( 47) = ( 0.4259259 -0.2459085 0.3477671), wk = 0.0028090 k( 48) = ( 0.4351852 -0.2512543 0.3553272), wk = 0.0028090 k( 49) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0028090 k( 50) = ( 0.4537037 -0.2619460 0.3704475), wk = 0.0028090 k( 51) = ( 0.4629630 -0.2672918 0.3780077), wk = 0.0028090 k( 52) = ( 0.4722222 -0.2726376 0.3855678), wk = 0.0028090 k( 53) = ( 0.4814815 -0.2779835 0.3931280), wk = 0.0028090 k( 54) = ( 0.4907407 -0.2833293 0.4006881), wk = 0.0028090 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028090 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028090 k( 57) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028090 k( 58) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028090 k( 59) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028090 k( 60) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028090 k( 61) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028090 k( 62) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028090 k( 63) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028090 k( 64) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028090 k( 65) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028090 k( 66) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028090 k( 67) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028090 k( 68) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028090 k( 69) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028090 k( 70) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028090 k( 71) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028090 k( 72) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028090 k( 73) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028090 k( 74) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028090 k( 75) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028090 k( 76) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028090 k( 77) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028090 k( 78) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028090 k( 79) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028090 k( 80) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028090 k( 81) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028090 k( 82) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028090 k( 83) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028090 k( 84) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028090 k( 85) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028090 k( 86) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028090 k( 87) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028090 k( 88) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028090 k( 89) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028090 k( 90) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028090 k( 91) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028090 k( 92) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028090 k( 93) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028090 k( 94) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028090 k( 95) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028090 k( 96) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028090 k( 97) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028090 k( 98) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028090 k( 99) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028090 k( 100) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028090 k( 101) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028090 k( 102) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028090 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028090 k( 104) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028090 k( 105) = ( 0.3684211 0.2127080 0.6016291), wk = 0.0028090 k( 106) = ( 0.3618421 0.2089096 0.5908857), wk = 0.0028090 k( 107) = ( 0.3552632 0.2051113 0.5801423), wk = 0.0028090 k( 108) = ( 0.3486842 0.2013129 0.5693989), wk = 0.0028090 k( 109) = ( 0.3421053 0.1975146 0.5586556), wk = 0.0028090 k( 110) = ( 0.3355263 0.1937162 0.5479122), wk = 0.0028090 k( 111) = ( 0.3289474 0.1899179 0.5371688), wk = 0.0028090 k( 112) = ( 0.3223684 0.1861195 0.5264254), wk = 0.0028090 k( 113) = ( 0.3157895 0.1823211 0.5156821), wk = 0.0028090 k( 114) = ( 0.3092105 0.1785228 0.5049387), wk = 0.0028090 k( 115) = ( 0.3026316 0.1747244 0.4941953), wk = 0.0028090 k( 116) = ( 0.2960526 0.1709261 0.4834519), wk = 0.0028090 k( 117) = ( 0.2894737 0.1671277 0.4727086), wk = 0.0028090 k( 118) = ( 0.2828947 0.1633294 0.4619652), wk = 0.0028090 k( 119) = ( 0.2763158 0.1595310 0.4512218), wk = 0.0028090 k( 120) = ( 0.2697368 0.1557326 0.4404784), wk = 0.0028090 k( 121) = ( 0.2631579 0.1519343 0.4297350), wk = 0.0028090 k( 122) = ( 0.2565789 0.1481359 0.4189917), wk = 0.0028090 k( 123) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0028090 k( 124) = ( 0.2434210 0.1405392 0.3975049), wk = 0.0028090 k( 125) = ( 0.2368421 0.1367409 0.3867615), wk = 0.0028090 k( 126) = ( 0.2302632 0.1329425 0.3760182), wk = 0.0028090 k( 127) = ( 0.2236842 0.1291441 0.3652748), wk = 0.0028090 k( 128) = ( 0.2171053 0.1253458 0.3545314), wk = 0.0028090 k( 129) = ( 0.2105263 0.1215474 0.3437880), wk = 0.0028090 k( 130) = ( 0.2039474 0.1177491 0.3330447), wk = 0.0028090 k( 131) = ( 0.1973684 0.1139507 0.3223013), wk = 0.0028090 k( 132) = ( 0.1907895 0.1101524 0.3115579), wk = 0.0028090 k( 133) = ( 0.1842105 0.1063540 0.3008145), wk = 0.0028090 k( 134) = ( 0.1776316 0.1025556 0.2900712), wk = 0.0028090 k( 135) = ( 0.1710526 0.0987573 0.2793278), wk = 0.0028090 k( 136) = ( 0.1644737 0.0949589 0.2685844), wk = 0.0028090 k( 137) = ( 0.1578947 0.0911606 0.2578410), wk = 0.0028090 k( 138) = ( 0.1513158 0.0873622 0.2470977), wk = 0.0028090 k( 139) = ( 0.1447368 0.0835639 0.2363543), wk = 0.0028090 k( 140) = ( 0.1381579 0.0797655 0.2256109), wk = 0.0028090 k( 141) = ( 0.1315790 0.0759671 0.2148675), wk = 0.0028090 k( 142) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0028090 k( 143) = ( 0.1184210 0.0683704 0.1933808), wk = 0.0028090 k( 144) = ( 0.1118421 0.0645721 0.1826374), wk = 0.0028090 k( 145) = ( 0.1052632 0.0607737 0.1718940), wk = 0.0028090 k( 146) = ( 0.0986842 0.0569754 0.1611506), wk = 0.0028090 k( 147) = ( 0.0921053 0.0531770 0.1504073), wk = 0.0028090 k( 148) = ( 0.0855263 0.0493786 0.1396639), wk = 0.0028090 k( 149) = ( 0.0789474 0.0455803 0.1289205), wk = 0.0028090 k( 150) = ( 0.0723684 0.0417819 0.1181771), wk = 0.0028090 k( 151) = ( 0.0657895 0.0379836 0.1074338), wk = 0.0028090 k( 152) = ( 0.0592105 0.0341852 0.0966904), wk = 0.0028090 k( 153) = ( 0.0526316 0.0303869 0.0859470), wk = 0.0028090 k( 154) = ( 0.0460526 0.0265885 0.0752036), wk = 0.0028090 k( 155) = ( 0.0394737 0.0227901 0.0644603), wk = 0.0028090 k( 156) = ( 0.0328947 0.0189918 0.0537169), wk = 0.0028090 k( 157) = ( 0.0263158 0.0151934 0.0429735), wk = 0.0028090 k( 158) = ( 0.0197368 0.0113951 0.0322301), wk = 0.0028090 k( 159) = ( 0.0131579 0.0075967 0.0214868), wk = 0.0028090 k( 160) = ( 0.0065790 0.0037984 0.0107434), wk = 0.0028090 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 163) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0028090 k( 164) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0028090 k( 165) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0028090 k( 166) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0028090 k( 167) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0028090 k( 168) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0028090 k( 169) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0028090 k( 170) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0028090 k( 171) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0028090 k( 172) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0028090 k( 173) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0028090 k( 174) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0028090 k( 175) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0028090 k( 176) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0028090 k( 177) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0028090 k( 178) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0028090 k( 179) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0028090 k( 180) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0028090 k( 181) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0028090 k( 182) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0028090 k( 183) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0028090 k( 184) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0028090 k( 185) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0028090 k( 186) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0028090 k( 187) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0028090 k( 188) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0028090 k( 189) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0028090 k( 190) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0028090 k( 191) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0028090 k( 192) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0028090 k( 193) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0028090 k( 194) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0028090 k( 195) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0028090 k( 196) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0028090 k( 197) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0028090 k( 198) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0028090 k( 199) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0028090 k( 200) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0028090 k( 201) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0028090 k( 202) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0028090 k( 203) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0028090 k( 204) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0028090 k( 205) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0028090 k( 206) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0028090 k( 207) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0028090 k( 208) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0028090 k( 209) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 210) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 211) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028090 k( 212) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028090 k( 213) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028090 k( 214) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028090 k( 215) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028090 k( 216) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028090 k( 217) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028090 k( 218) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028090 k( 219) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028090 k( 220) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028090 k( 221) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028090 k( 222) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028090 k( 223) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028090 k( 224) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028090 k( 225) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028090 k( 226) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028090 k( 227) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028090 k( 228) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028090 k( 229) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028090 k( 230) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028090 k( 231) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028090 k( 232) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028090 k( 233) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028090 k( 234) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028090 k( 235) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028090 k( 236) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028090 k( 237) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028090 k( 238) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028090 k( 239) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028090 k( 240) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028090 k( 241) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028090 k( 242) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028090 k( 243) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028090 k( 244) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028090 k( 245) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028090 k( 246) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028090 k( 247) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028090 k( 248) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028090 k( 249) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028090 k( 250) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028090 k( 251) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028090 k( 252) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028090 k( 253) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028090 k( 254) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028090 k( 255) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028090 k( 256) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028090 k( 257) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028090 k( 258) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028090 k( 259) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028090 k( 260) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028090 k( 261) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028090 k( 262) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028090 k( 263) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028090 k( 264) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028090 k( 265) = ( 0.5000000 0.0075967 0.6016291), wk = 0.0028090 k( 266) = ( 0.5000000 0.0151934 0.5908857), wk = 0.0028090 k( 267) = ( 0.5000000 0.0227901 0.5801423), wk = 0.0028090 k( 268) = ( 0.5000000 0.0303869 0.5693989), wk = 0.0028090 k( 269) = ( 0.5000000 0.0379836 0.5586556), wk = 0.0028090 k( 270) = ( 0.5000000 0.0455803 0.5479122), wk = 0.0028090 k( 271) = ( 0.5000000 0.0531770 0.5371688), wk = 0.0028090 k( 272) = ( 0.5000000 0.0607737 0.5264254), wk = 0.0028090 k( 273) = ( 0.5000000 0.0683704 0.5156820), wk = 0.0028090 k( 274) = ( 0.5000000 0.0759671 0.5049387), wk = 0.0028090 k( 275) = ( 0.5000000 0.0835639 0.4941953), wk = 0.0028090 k( 276) = ( 0.5000000 0.0911606 0.4834519), wk = 0.0028090 k( 277) = ( 0.5000000 0.0987573 0.4727085), wk = 0.0028090 k( 278) = ( 0.5000000 0.1063540 0.4619652), wk = 0.0028090 k( 279) = ( 0.5000000 0.1139507 0.4512218), wk = 0.0028090 k( 280) = ( 0.5000000 0.1215474 0.4404784), wk = 0.0028090 k( 281) = ( 0.5000000 0.1291441 0.4297350), wk = 0.0028090 k( 282) = ( 0.5000000 0.1367409 0.4189917), wk = 0.0028090 k( 283) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0028090 k( 284) = ( 0.5000000 0.1519343 0.3975049), wk = 0.0028090 k( 285) = ( 0.5000000 0.1595310 0.3867615), wk = 0.0028090 k( 286) = ( 0.5000000 0.1671277 0.3760182), wk = 0.0028090 k( 287) = ( 0.5000000 0.1747244 0.3652748), wk = 0.0028090 k( 288) = ( 0.5000000 0.1823211 0.3545314), wk = 0.0028090 k( 289) = ( 0.5000000 0.1899178 0.3437880), wk = 0.0028090 k( 290) = ( 0.5000000 0.1975146 0.3330447), wk = 0.0028090 k( 291) = ( 0.5000000 0.2051113 0.3223013), wk = 0.0028090 k( 292) = ( 0.5000000 0.2127080 0.3115579), wk = 0.0028090 k( 293) = ( 0.5000000 0.2203047 0.3008145), wk = 0.0028090 k( 294) = ( 0.5000000 0.2279014 0.2900712), wk = 0.0028090 k( 295) = ( 0.5000000 0.2354981 0.2793278), wk = 0.0028090 k( 296) = ( 0.5000000 0.2430949 0.2685844), wk = 0.0028090 k( 297) = ( 0.5000000 0.2506916 0.2578410), wk = 0.0028090 k( 298) = ( 0.5000000 0.2582883 0.2470977), wk = 0.0028090 k( 299) = ( 0.5000000 0.2658850 0.2363543), wk = 0.0028090 k( 300) = ( 0.5000000 0.2734817 0.2256109), wk = 0.0028090 k( 301) = ( 0.5000000 0.2810784 0.2148675), wk = 0.0028090 k( 302) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 303) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 304) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028090 k( 305) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028090 k( 306) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028090 k( 307) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028090 k( 308) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028090 k( 309) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028090 k( 310) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028090 k( 311) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028090 k( 312) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028090 k( 313) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028090 k( 314) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028090 k( 315) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028090 k( 316) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028090 k( 317) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028090 k( 318) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028090 k( 319) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028090 k( 320) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028090 k( 321) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028090 k( 322) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028090 k( 323) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028090 k( 324) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028090 k( 325) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028090 k( 326) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028090 k( 327) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028090 k( 328) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028090 k( 329) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028090 k( 330) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028090 k( 331) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028090 k( 332) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028090 k( 333) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028090 k( 334) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028090 k( 335) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028090 k( 336) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028090 k( 337) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028090 k( 338) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028090 k( 339) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028090 k( 340) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028090 k( 341) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028090 k( 342) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028090 k( 343) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028090 k( 344) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028090 k( 345) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028090 k( 346) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028090 k( 347) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028090 k( 348) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028090 k( 349) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028090 k( 350) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028090 k( 351) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028090 k( 352) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028090 k( 353) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028090 k( 354) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028090 k( 355) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028090 k( 356) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028090 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 2) = ( 0.0092593 -0.0000000 0.0092593), wk = 0.0028090 k( 3) = ( 0.0185185 -0.0000000 0.0185185), wk = 0.0028090 k( 4) = ( 0.0277778 0.0000000 0.0277778), wk = 0.0028090 k( 5) = ( 0.0370370 -0.0000000 0.0370370), wk = 0.0028090 k( 6) = ( 0.0462963 -0.0000000 0.0462963), wk = 0.0028090 k( 7) = ( 0.0555556 0.0000000 0.0555556), wk = 0.0028090 k( 8) = ( 0.0648148 -0.0000000 0.0648148), wk = 0.0028090 k( 9) = ( 0.0740741 -0.0000000 0.0740741), wk = 0.0028090 k( 10) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0028090 k( 11) = ( 0.0925926 -0.0000000 0.0925926), wk = 0.0028090 k( 12) = ( 0.1018518 -0.0000000 0.1018518), wk = 0.0028090 k( 13) = ( 0.1111111 0.0000000 0.1111111), wk = 0.0028090 k( 14) = ( 0.1203704 -0.0000000 0.1203704), wk = 0.0028090 k( 15) = ( 0.1296296 -0.0000000 0.1296296), wk = 0.0028090 k( 16) = ( 0.1388889 -0.0000000 0.1388889), wk = 0.0028090 k( 17) = ( 0.1481482 -0.0000000 0.1481482), wk = 0.0028090 k( 18) = ( 0.1574074 -0.0000000 0.1574074), wk = 0.0028090 k( 19) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0028090 k( 20) = ( 0.1759259 -0.0000000 0.1759259), wk = 0.0028090 k( 21) = ( 0.1851852 -0.0000000 0.1851852), wk = 0.0028090 k( 22) = ( 0.1944444 -0.0000000 0.1944444), wk = 0.0028090 k( 23) = ( 0.2037037 -0.0000000 0.2037037), wk = 0.0028090 k( 24) = ( 0.2129630 0.0000000 0.2129630), wk = 0.0028090 k( 25) = ( 0.2222222 0.0000000 0.2222222), wk = 0.0028090 k( 26) = ( 0.2314815 -0.0000000 0.2314815), wk = 0.0028090 k( 27) = ( 0.2407407 -0.0000000 0.2407407), wk = 0.0028090 k( 28) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0028090 k( 29) = ( 0.2592593 -0.0000000 0.2592593), wk = 0.0028090 k( 30) = ( 0.2685185 -0.0000000 0.2685185), wk = 0.0028090 k( 31) = ( 0.2777778 -0.0000000 0.2777778), wk = 0.0028090 k( 32) = ( 0.2870370 -0.0000000 0.2870370), wk = 0.0028090 k( 33) = ( 0.2962963 -0.0000000 0.2962963), wk = 0.0028090 k( 34) = ( 0.3055556 -0.0000000 0.3055556), wk = 0.0028090 k( 35) = ( 0.3148148 -0.0000000 0.3148148), wk = 0.0028090 k( 36) = ( 0.3240741 -0.0000000 0.3240741), wk = 0.0028090 k( 37) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0028090 k( 38) = ( 0.3425926 -0.0000000 0.3425926), wk = 0.0028090 k( 39) = ( 0.3518519 0.0000000 0.3518519), wk = 0.0028090 k( 40) = ( 0.3611111 -0.0000000 0.3611111), wk = 0.0028090 k( 41) = ( 0.3703704 -0.0000000 0.3703704), wk = 0.0028090 k( 42) = ( 0.3796296 -0.0000000 0.3796296), wk = 0.0028090 k( 43) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0028090 k( 44) = ( 0.3981481 -0.0000000 0.3981481), wk = 0.0028090 k( 45) = ( 0.4074074 -0.0000000 0.4074074), wk = 0.0028090 k( 46) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0028090 k( 47) = ( 0.4259259 -0.0000000 0.4259259), wk = 0.0028090 k( 48) = ( 0.4351852 0.0000000 0.4351852), wk = 0.0028090 k( 49) = ( 0.4444444 0.0000000 0.4444444), wk = 0.0028090 k( 50) = ( 0.4537037 0.0000000 0.4537037), wk = 0.0028090 k( 51) = ( 0.4629630 -0.0000000 0.4629630), wk = 0.0028090 k( 52) = ( 0.4722222 0.0000000 0.4722222), wk = 0.0028090 k( 53) = ( 0.4814815 -0.0000000 0.4814815), wk = 0.0028090 k( 54) = ( 0.4907407 -0.0000000 0.4907407), wk = 0.0028090 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 k( 57) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028090 k( 58) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028090 k( 59) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028090 k( 60) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028090 k( 61) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028090 k( 62) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028090 k( 63) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028090 k( 64) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028090 k( 65) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028090 k( 66) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028090 k( 67) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028090 k( 68) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028090 k( 69) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028090 k( 70) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028090 k( 71) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028090 k( 72) = ( 0.5000000 0.1481481 0.6481482), wk = 0.0028090 k( 73) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028090 k( 74) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028090 k( 75) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028090 k( 76) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028090 k( 77) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028090 k( 78) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028090 k( 79) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028090 k( 80) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028090 k( 81) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028090 k( 82) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028090 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 84) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 85) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028090 k( 86) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028090 k( 87) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028090 k( 88) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028090 k( 89) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028090 k( 90) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028090 k( 91) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028090 k( 92) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028090 k( 93) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028090 k( 94) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028090 k( 95) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028090 k( 96) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028090 k( 97) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028090 k( 98) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028090 k( 99) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028090 k( 100) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028090 k( 101) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028090 k( 102) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028090 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028090 k( 104) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028090 k( 105) = ( 0.3684211 0.3684211 0.7368421), wk = 0.0028090 k( 106) = ( 0.3618421 0.3618421 0.7236842), wk = 0.0028090 k( 107) = ( 0.3552632 0.3552632 0.7105263), wk = 0.0028090 k( 108) = ( 0.3486842 0.3486842 0.6973684), wk = 0.0028090 k( 109) = ( 0.3421053 0.3421053 0.6842105), wk = 0.0028090 k( 110) = ( 0.3355263 0.3355263 0.6710526), wk = 0.0028090 k( 111) = ( 0.3289474 0.3289474 0.6578947), wk = 0.0028090 k( 112) = ( 0.3223684 0.3223684 0.6447368), wk = 0.0028090 k( 113) = ( 0.3157895 0.3157895 0.6315789), wk = 0.0028090 k( 114) = ( 0.3092105 0.3092105 0.6184211), wk = 0.0028090 k( 115) = ( 0.3026316 0.3026316 0.6052632), wk = 0.0028090 k( 116) = ( 0.2960526 0.2960526 0.5921053), wk = 0.0028090 k( 117) = ( 0.2894737 0.2894737 0.5789474), wk = 0.0028090 k( 118) = ( 0.2828947 0.2828947 0.5657895), wk = 0.0028090 k( 119) = ( 0.2763158 0.2763158 0.5526316), wk = 0.0028090 k( 120) = ( 0.2697368 0.2697368 0.5394737), wk = 0.0028090 k( 121) = ( 0.2631579 0.2631579 0.5263158), wk = 0.0028090 k( 122) = ( 0.2565789 0.2565789 0.5131579), wk = 0.0028090 k( 123) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028090 k( 124) = ( 0.2434210 0.2434210 0.4868421), wk = 0.0028090 k( 125) = ( 0.2368421 0.2368421 0.4736842), wk = 0.0028090 k( 126) = ( 0.2302632 0.2302632 0.4605263), wk = 0.0028090 k( 127) = ( 0.2236842 0.2236842 0.4473684), wk = 0.0028090 k( 128) = ( 0.2171053 0.2171053 0.4342105), wk = 0.0028090 k( 129) = ( 0.2105263 0.2105263 0.4210526), wk = 0.0028090 k( 130) = ( 0.2039474 0.2039474 0.4078947), wk = 0.0028090 k( 131) = ( 0.1973684 0.1973684 0.3947368), wk = 0.0028090 k( 132) = ( 0.1907895 0.1907895 0.3815789), wk = 0.0028090 k( 133) = ( 0.1842105 0.1842105 0.3684210), wk = 0.0028090 k( 134) = ( 0.1776316 0.1776316 0.3552632), wk = 0.0028090 k( 135) = ( 0.1710526 0.1710526 0.3421053), wk = 0.0028090 k( 136) = ( 0.1644737 0.1644737 0.3289474), wk = 0.0028090 k( 137) = ( 0.1578947 0.1578947 0.3157895), wk = 0.0028090 k( 138) = ( 0.1513158 0.1513158 0.3026316), wk = 0.0028090 k( 139) = ( 0.1447368 0.1447368 0.2894737), wk = 0.0028090 k( 140) = ( 0.1381579 0.1381579 0.2763158), wk = 0.0028090 k( 141) = ( 0.1315790 0.1315790 0.2631579), wk = 0.0028090 k( 142) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0028090 k( 143) = ( 0.1184210 0.1184210 0.2368421), wk = 0.0028090 k( 144) = ( 0.1118421 0.1118421 0.2236842), wk = 0.0028090 k( 145) = ( 0.1052632 0.1052632 0.2105263), wk = 0.0028090 k( 146) = ( 0.0986842 0.0986842 0.1973684), wk = 0.0028090 k( 147) = ( 0.0921053 0.0921053 0.1842105), wk = 0.0028090 k( 148) = ( 0.0855263 0.0855263 0.1710526), wk = 0.0028090 k( 149) = ( 0.0789474 0.0789474 0.1578947), wk = 0.0028090 k( 150) = ( 0.0723684 0.0723684 0.1447368), wk = 0.0028090 k( 151) = ( 0.0657895 0.0657895 0.1315790), wk = 0.0028090 k( 152) = ( 0.0592105 0.0592105 0.1184210), wk = 0.0028090 k( 153) = ( 0.0526316 0.0526316 0.1052632), wk = 0.0028090 k( 154) = ( 0.0460526 0.0460526 0.0921053), wk = 0.0028090 k( 155) = ( 0.0394737 0.0394737 0.0789474), wk = 0.0028090 k( 156) = ( 0.0328947 0.0328947 0.0657895), wk = 0.0028090 k( 157) = ( 0.0263158 0.0263158 0.0526316), wk = 0.0028090 k( 158) = ( 0.0197368 0.0197368 0.0394737), wk = 0.0028090 k( 159) = ( 0.0131579 0.0131579 0.0263158), wk = 0.0028090 k( 160) = ( 0.0065790 0.0065790 0.0131579), wk = 0.0028090 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 163) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0028090 k( 164) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0028090 k( 165) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0028090 k( 166) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0028090 k( 167) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0028090 k( 168) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0028090 k( 169) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0028090 k( 170) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0028090 k( 171) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0028090 k( 172) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0028090 k( 173) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0028090 k( 174) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0028090 k( 175) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0028090 k( 176) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0028090 k( 177) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0028090 k( 178) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0028090 k( 179) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0028090 k( 180) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0028090 k( 181) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0028090 k( 182) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0028090 k( 183) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0028090 k( 184) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0028090 k( 185) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0028090 k( 186) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0028090 k( 187) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0028090 k( 188) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0028090 k( 189) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0028090 k( 190) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0028090 k( 191) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0028090 k( 192) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0028090 k( 193) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0028090 k( 194) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0028090 k( 195) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0028090 k( 196) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0028090 k( 197) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0028090 k( 198) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0028090 k( 199) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0028090 k( 200) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0028090 k( 201) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0028090 k( 202) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0028090 k( 203) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0028090 k( 204) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0028090 k( 205) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0028090 k( 206) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0028090 k( 207) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0028090 k( 208) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0028090 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 211) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028090 k( 212) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028090 k( 213) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028090 k( 214) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028090 k( 215) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028090 k( 216) = ( 0.5227273 0.4545454 0.5227273), wk = 0.0028090 k( 217) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028090 k( 218) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028090 k( 219) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028090 k( 220) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028090 k( 221) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028090 k( 222) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028090 k( 223) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0028090 k( 224) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028090 k( 225) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028090 k( 226) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028090 k( 227) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028090 k( 228) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028090 k( 229) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028090 k( 230) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028090 k( 231) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0028090 k( 232) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028090 k( 233) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028090 k( 234) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028090 k( 235) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028090 k( 236) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028090 k( 237) = ( 0.6022727 0.2954545 0.6022727), wk = 0.0028090 k( 238) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028090 k( 239) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028090 k( 240) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028090 k( 241) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028090 k( 242) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028090 k( 243) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028090 k( 244) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028090 k( 245) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028090 k( 246) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028090 k( 247) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028090 k( 248) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028090 k( 249) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028090 k( 250) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028090 k( 251) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028090 k( 252) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028090 k( 253) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028090 k( 254) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028090 k( 255) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028090 k( 256) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028090 k( 257) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028090 k( 258) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028090 k( 259) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028090 k( 260) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028090 k( 261) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028090 k( 262) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028090 k( 263) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 264) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 265) = ( 0.5000000 0.2565789 0.7434211), wk = 0.0028090 k( 266) = ( 0.5000000 0.2631579 0.7368421), wk = 0.0028090 k( 267) = ( 0.5000000 0.2697368 0.7302632), wk = 0.0028090 k( 268) = ( 0.5000000 0.2763158 0.7236842), wk = 0.0028090 k( 269) = ( 0.5000000 0.2828947 0.7171053), wk = 0.0028090 k( 270) = ( 0.5000000 0.2894737 0.7105263), wk = 0.0028090 k( 271) = ( 0.5000000 0.2960526 0.7039474), wk = 0.0028090 k( 272) = ( 0.5000000 0.3026316 0.6973684), wk = 0.0028090 k( 273) = ( 0.5000000 0.3092105 0.6907895), wk = 0.0028090 k( 274) = ( 0.5000000 0.3157895 0.6842105), wk = 0.0028090 k( 275) = ( 0.5000000 0.3223684 0.6776316), wk = 0.0028090 k( 276) = ( 0.5000000 0.3289474 0.6710526), wk = 0.0028090 k( 277) = ( 0.5000000 0.3355263 0.6644737), wk = 0.0028090 k( 278) = ( 0.5000000 0.3421053 0.6578947), wk = 0.0028090 k( 279) = ( 0.5000000 0.3486842 0.6513158), wk = 0.0028090 k( 280) = ( 0.5000000 0.3552632 0.6447368), wk = 0.0028090 k( 281) = ( 0.5000000 0.3618421 0.6381579), wk = 0.0028090 k( 282) = ( 0.5000000 0.3684211 0.6315789), wk = 0.0028090 k( 283) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0028090 k( 284) = ( 0.5000000 0.3815789 0.6184211), wk = 0.0028090 k( 285) = ( 0.5000000 0.3881579 0.6118421), wk = 0.0028090 k( 286) = ( 0.5000000 0.3947368 0.6052632), wk = 0.0028090 k( 287) = ( 0.5000000 0.4013158 0.5986842), wk = 0.0028090 k( 288) = ( 0.5000000 0.4078947 0.5921053), wk = 0.0028090 k( 289) = ( 0.5000000 0.4144737 0.5855263), wk = 0.0028090 k( 290) = ( 0.5000000 0.4210526 0.5789474), wk = 0.0028090 k( 291) = ( 0.5000000 0.4276316 0.5723684), wk = 0.0028090 k( 292) = ( 0.5000000 0.4342105 0.5657895), wk = 0.0028090 k( 293) = ( 0.5000000 0.4407895 0.5592105), wk = 0.0028090 k( 294) = ( 0.5000000 0.4473684 0.5526316), wk = 0.0028090 k( 295) = ( 0.5000000 0.4539474 0.5460526), wk = 0.0028090 k( 296) = ( 0.5000000 0.4605263 0.5394737), wk = 0.0028090 k( 297) = ( 0.5000000 0.4671053 0.5328947), wk = 0.0028090 k( 298) = ( 0.5000000 0.4736842 0.5263158), wk = 0.0028090 k( 299) = ( 0.5000000 0.4802632 0.5197368), wk = 0.0028090 k( 300) = ( 0.5000000 0.4868421 0.5131579), wk = 0.0028090 k( 301) = ( 0.5000000 0.4934211 0.5065789), wk = 0.0028090 k( 302) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 303) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 304) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028090 k( 305) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028090 k( 306) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028090 k( 307) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028090 k( 308) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028090 k( 309) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028090 k( 310) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028090 k( 311) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028090 k( 312) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028090 k( 313) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028090 k( 314) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028090 k( 315) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028090 k( 316) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028090 k( 317) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028090 k( 318) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028090 k( 319) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028090 k( 320) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028090 k( 321) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028090 k( 322) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028090 k( 323) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028090 k( 324) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028090 k( 325) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028090 k( 326) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028090 k( 327) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028090 k( 328) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028090 k( 329) = ( 0.4015151 0.4015151 0.6969697), wk = 0.0028090 k( 330) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028090 k( 331) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028090 k( 332) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028090 k( 333) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028090 k( 334) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028090 k( 335) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028090 k( 336) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028090 k( 337) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028090 k( 338) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028090 k( 339) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028090 k( 340) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028090 k( 341) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028090 k( 342) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028090 k( 343) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028090 k( 344) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028090 k( 345) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028090 k( 346) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028090 k( 347) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028090 k( 348) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028090 k( 349) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028090 k( 350) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028090 k( 351) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028090 k( 352) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028090 k( 353) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028090 k( 354) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028090 k( 355) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028090 k( 356) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 Dense grid: 26565 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14649 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 106, 24) NL pseudopotentials 0.04 Mb ( 53, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 737) G-vector shells 0.00 Mb ( 232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 106, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CaSe.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.8 secs Computing kpt #: 7 total cpu time spent up to now is 3.9 secs Computing kpt #: 8 total cpu time spent up to now is 4.1 secs Computing kpt #: 9 total cpu time spent up to now is 4.3 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.6 secs Computing kpt #: 12 total cpu time spent up to now is 4.7 secs Computing kpt #: 13 total cpu time spent up to now is 4.9 secs Computing kpt #: 14 total cpu time spent up to now is 5.1 secs Computing kpt #: 15 total cpu time spent up to now is 5.2 secs Computing kpt #: 16 total cpu time spent up to now is 5.4 secs Computing kpt #: 17 total cpu time spent up to now is 5.6 secs Computing kpt #: 18 total cpu time spent up to now is 5.8 secs Computing kpt #: 19 total cpu time spent up to now is 6.0 secs Computing kpt #: 20 total cpu time spent up to now is 6.3 secs Computing kpt #: 21 total cpu time spent up to now is 6.5 secs Computing kpt #: 22 total cpu time spent up to now is 6.7 secs Computing kpt #: 23 total cpu time spent up to now is 6.9 secs Computing kpt #: 24 total cpu time spent up to now is 7.1 secs Computing kpt #: 25 total cpu time spent up to now is 7.3 secs Computing kpt #: 26 total cpu time spent up to now is 7.5 secs Computing kpt #: 27 total cpu time spent up to now is 7.6 secs Computing kpt #: 28 total cpu time spent up to now is 7.8 secs Computing kpt #: 29 total cpu time spent up to now is 8.0 secs Computing kpt #: 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Computing kpt #: 46 total cpu time spent up to now is 11.7 secs Computing kpt #: 47 total cpu time spent up to now is 11.9 secs Computing kpt #: 48 total cpu time spent up to now is 12.2 secs Computing kpt #: 49 total cpu time spent up to now is 12.5 secs Computing kpt #: 50 total cpu time spent up to now is 12.8 secs Computing kpt #: 51 total cpu time spent up to now is 13.2 secs Computing kpt #: 52 total cpu time spent up to now is 13.4 secs Computing kpt #: 53 total cpu time spent up to now is 13.6 secs Computing kpt #: 54 total cpu time spent up to now is 13.8 secs Computing kpt #: 55 total cpu time spent up to now is 14.0 secs Computing kpt #: 56 total cpu time spent up to now is 14.2 secs Computing kpt #: 57 total cpu time spent up to now is 14.4 secs Computing kpt #: 58 total cpu time spent up to now is 14.6 secs Computing kpt #: 59 total cpu time spent up to now is 14.9 secs Computing kpt #: 60 total cpu time spent up to now is 15.1 secs Computing kpt #: 61 total cpu time spent up to now is 15.4 secs Computing kpt #: 62 total cpu time spent up to now is 15.5 secs Computing kpt #: 63 total cpu time spent up to now is 15.8 secs Computing kpt #: 64 total cpu time spent up to now is 15.9 secs Computing kpt #: 65 total cpu time spent up to now is 16.1 secs Computing kpt #: 66 total cpu time spent up to now is 16.4 secs Computing kpt #: 67 total cpu time spent up to now is 16.6 secs Computing kpt #: 68 total cpu time spent up to now is 16.8 secs Computing kpt #: 69 total cpu time spent up to now is 17.0 secs Computing kpt #: 70 total cpu time spent up to now is 17.2 secs Computing kpt #: 71 total cpu time spent up to now is 17.3 secs Computing kpt #: 72 total cpu time spent up to now is 17.5 secs Computing kpt #: 73 total cpu time spent up to now is 17.7 secs Computing kpt #: 74 total cpu time spent up to now is 17.8 secs Computing kpt #: 75 total cpu time spent up to now is 18.0 secs Computing kpt #: 76 total cpu time spent up to now is 18.1 secs Computing kpt #: 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20.5 secs Computing kpt #: 93 total cpu time spent up to now is 20.6 secs Computing kpt #: 94 total cpu time spent up to now is 20.8 secs Computing kpt #: 95 total cpu time spent up to now is 21.0 secs Computing kpt #: 96 total cpu time spent up to now is 21.1 secs Computing kpt #: 97 total cpu time spent up to now is 21.3 secs Computing kpt #: 98 total cpu time spent up to now is 21.5 secs Computing kpt #: 99 total cpu time spent up to now is 21.7 secs Computing kpt #: 100 total cpu time spent up to now is 21.9 secs Computing kpt #: 101 total cpu time spent up to now is 22.1 secs Computing kpt #: 102 total cpu time spent up to now is 22.3 secs Computing kpt #: 103 total cpu time spent up to now is 22.5 secs Computing kpt #: 104 total cpu time spent up to now is 22.7 secs Computing kpt #: 105 total cpu time spent up to now is 22.9 secs Computing kpt #: 106 total cpu time spent up to now is 23.1 secs Computing kpt #: 107 total cpu time spent up to now is 23.3 secs Computing kpt #: 108 total cpu time spent up to now is 23.5 secs Computing kpt #: 109 total cpu time spent up to now is 23.6 secs Computing kpt #: 110 total cpu time spent up to now is 23.8 secs Computing kpt #: 111 total cpu time spent up to now is 23.9 secs Computing kpt #: 112 total cpu time spent up to now is 24.1 secs Computing kpt #: 113 total cpu time spent up to now is 24.3 secs Computing kpt #: 114 total cpu time spent up to now is 24.4 secs Computing kpt #: 115 total cpu time spent up to now is 24.6 secs Computing kpt #: 116 total cpu time spent up to now is 24.7 secs Computing kpt #: 117 total cpu time spent up to now is 24.9 secs Computing kpt #: 118 total cpu time spent up to now is 25.0 secs Computing kpt #: 119 total cpu time spent up to now is 25.2 secs Computing kpt #: 120 total cpu time spent up to now is 25.3 secs Computing kpt #: 121 total cpu time spent up to now is 25.5 secs Computing kpt #: 122 total cpu time spent up to now is 25.6 secs Computing kpt #: 123 total cpu time spent up 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Computing kpt #: 139 total cpu time spent up to now is 28.3 secs Computing kpt #: 140 total cpu time spent up to now is 28.5 secs Computing kpt #: 141 total cpu time spent up to now is 28.7 secs Computing kpt #: 142 total cpu time spent up to now is 28.8 secs Computing kpt #: 143 total cpu time spent up to now is 29.0 secs Computing kpt #: 144 total cpu time spent up to now is 29.2 secs Computing kpt #: 145 total cpu time spent up to now is 29.4 secs Computing kpt #: 146 total cpu time spent up to now is 29.5 secs Computing kpt #: 147 total cpu time spent up to now is 29.7 secs Computing kpt #: 148 total cpu time spent up to now is 29.9 secs Computing kpt #: 149 total cpu time spent up to now is 30.0 secs Computing kpt #: 150 total cpu time spent up to now is 30.2 secs Computing kpt #: 151 total cpu time spent up to now is 30.4 secs Computing kpt #: 152 total cpu time spent up to now is 30.5 secs Computing kpt #: 153 total cpu time spent up to now is 30.7 secs Computing kpt #: 154 total cpu time spent up to now is 30.9 secs Computing kpt #: 155 total cpu time spent up to now is 31.0 secs Computing kpt #: 156 total cpu time spent up to now is 31.2 secs Computing kpt #: 157 total cpu time spent up to now is 31.4 secs Computing kpt #: 158 total cpu time spent up to now is 31.5 secs Computing kpt #: 159 total cpu time spent up to now is 31.7 secs Computing kpt #: 160 total cpu time spent up to now is 31.8 secs Computing kpt #: 161 total cpu time spent up to now is 32.0 secs Computing kpt #: 162 total cpu time spent up to now is 32.1 secs Computing kpt #: 163 total cpu time spent up to now is 32.3 secs Computing kpt #: 164 total cpu time spent up to now is 32.4 secs Computing kpt #: 165 total cpu time spent up to now is 32.6 secs Computing kpt #: 166 total cpu time spent up to now is 32.7 secs Computing kpt #: 167 total cpu time spent up to now is 32.9 secs Computing kpt #: 168 total cpu time spent up to now is 33.0 secs Computing kpt #: 169 total cpu time spent up to now is 33.2 secs Computing kpt #: 170 total cpu time spent up to now is 33.4 secs Computing kpt #: 171 total cpu time spent up to now is 33.5 secs Computing kpt #: 172 total cpu time spent up to now is 33.7 secs Computing kpt #: 173 total cpu time spent up to now is 33.8 secs Computing kpt #: 174 total cpu time spent up to now is 34.0 secs Computing kpt #: 175 total cpu time spent up to now is 34.2 secs Computing kpt #: 176 total cpu time spent up to now is 34.3 secs Computing kpt #: 177 total cpu time spent up to now is 34.5 secs Computing kpt #: 178 total cpu time spent up to now is 34.6 secs Computing kpt #: 179 total cpu time spent up to now is 34.8 secs Computing kpt #: 180 total cpu time spent up to now is 35.0 secs Computing kpt #: 181 total cpu time spent up to now is 35.1 secs Computing kpt #: 182 total cpu time spent up to now is 35.3 secs Computing kpt #: 183 total cpu time spent up to now is 35.5 secs Computing kpt #: 184 total cpu time spent up to now is 35.7 secs Computing kpt #: 185 total cpu time spent up to now is 35.9 secs Computing kpt #: 186 total cpu time spent up to now is 36.1 secs Computing kpt #: 187 total cpu time spent up to now is 36.3 secs Computing kpt #: 188 total cpu time spent up to now is 36.5 secs Computing kpt #: 189 total cpu time spent up to now is 36.7 secs Computing kpt #: 190 total cpu time spent up to now is 36.9 secs Computing kpt #: 191 total cpu time spent up to now is 37.0 secs Computing kpt #: 192 total cpu time spent up to now is 37.2 secs Computing kpt #: 193 total cpu time spent up to now is 37.4 secs Computing kpt #: 194 total cpu time spent up to now is 37.5 secs Computing kpt #: 195 total cpu time spent up to now is 37.7 secs Computing kpt #: 196 total cpu time spent up to now is 37.9 secs Computing kpt #: 197 total cpu time spent up to now is 38.0 secs Computing kpt #: 198 total cpu time spent up to now is 38.2 secs Computing kpt #: 199 total cpu time spent up to now is 38.3 secs Computing kpt #: 200 total cpu time spent up to now is 38.5 secs Computing kpt #: 201 total cpu time spent up to now is 38.7 secs Computing kpt #: 202 total cpu time spent up to now is 38.8 secs Computing kpt #: 203 total cpu time spent up to now is 39.0 secs Computing kpt #: 204 total cpu time spent up to now is 39.1 secs Computing kpt #: 205 total cpu time spent up to now is 39.3 secs Computing kpt #: 206 total cpu time spent up to now is 39.5 secs Computing kpt #: 207 total cpu time spent up to now is 39.6 secs Computing kpt #: 208 total cpu time spent up to now is 39.8 secs Computing kpt #: 209 total cpu time spent up to now is 39.9 secs Computing kpt #: 210 total cpu time spent up to now is 40.1 secs Computing kpt #: 211 total cpu time spent up to now is 40.2 secs Computing kpt #: 212 total cpu time spent up to now is 40.4 secs Computing kpt #: 213 total cpu time spent up to now is 40.5 secs Computing kpt #: 214 total cpu time spent up to now is 40.7 secs Computing kpt #: 215 total cpu time spent up to now is 40.9 secs Computing kpt #: 216 total cpu time spent up to now is 41.0 secs Computing kpt #: 217 total cpu time spent up to now is 41.2 secs Computing kpt #: 218 total cpu time spent up to now is 41.3 secs Computing kpt #: 219 total cpu time spent up to now is 41.5 secs Computing kpt #: 220 total cpu time spent up to now is 41.6 secs Computing kpt #: 221 total cpu time spent up to now is 41.8 secs Computing kpt #: 222 total cpu time spent up to now is 42.0 secs Computing kpt #: 223 total cpu time spent up to now is 42.1 secs Computing kpt #: 224 total cpu time spent up to now is 42.3 secs Computing kpt #: 225 total cpu time spent up to now is 42.4 secs Computing kpt #: 226 total cpu time spent up to now is 42.6 secs Computing kpt #: 227 total cpu time spent up to now is 42.8 secs Computing kpt #: 228 total cpu time spent up to now is 42.9 secs Computing kpt #: 229 total cpu time spent up to now is 43.1 secs Computing kpt #: 230 total cpu time spent up to now is 43.2 secs Computing kpt #: 231 total cpu time spent up to now is 43.4 secs Computing kpt #: 232 total cpu time spent up to now is 43.6 secs Computing kpt #: 233 total cpu time spent up to now is 43.7 secs Computing kpt #: 234 total cpu time spent up to now is 43.9 secs Computing kpt #: 235 total cpu time spent up to now is 44.1 secs Computing kpt #: 236 total cpu time spent up to now is 44.3 secs Computing kpt #: 237 total cpu time spent up to now is 44.5 secs Computing kpt #: 238 total cpu time spent up to now is 44.7 secs Computing kpt #: 239 total cpu time spent up to now is 44.9 secs Computing kpt #: 240 total cpu time spent up to now is 45.1 secs Computing kpt #: 241 total cpu time spent up to now is 45.3 secs Computing kpt #: 242 total cpu time spent up to now is 45.5 secs Computing kpt #: 243 total cpu time spent up to now is 45.7 secs Computing kpt #: 244 total cpu time spent up to now is 45.9 secs Computing kpt #: 245 total cpu time spent up to now is 46.2 secs Computing kpt #: 246 total cpu time spent up to now is 46.4 secs Computing kpt #: 247 total cpu time spent up to now is 46.6 secs Computing kpt #: 248 total cpu time spent up to now is 46.8 secs Computing kpt #: 249 total cpu time spent up to now is 47.0 secs Computing kpt #: 250 total cpu time spent up to now is 47.2 secs Computing kpt #: 251 total cpu time spent up to now is 47.4 secs Computing kpt #: 252 total cpu time spent up to now is 47.6 secs Computing kpt #: 253 total cpu time spent up to now is 47.7 secs Computing kpt #: 254 total cpu time spent up to now is 47.9 secs Computing kpt #: 255 total cpu time spent up to now is 48.0 secs Computing kpt #: 256 total cpu time spent up to now is 48.2 secs Computing kpt #: 257 total cpu time spent up to now is 48.3 secs Computing kpt #: 258 total cpu time spent up to now is 48.5 secs Computing kpt #: 259 total cpu time spent up to now is 48.6 secs Computing kpt #: 260 total cpu time spent up to now is 48.8 secs Computing kpt #: 261 total cpu time spent up to now is 48.9 secs Computing kpt #: 262 total cpu time spent up to now is 49.1 secs Computing kpt #: 263 total cpu time spent up to now is 49.2 secs Computing kpt #: 264 total cpu time spent up to now is 49.3 secs Computing kpt #: 265 total cpu time spent up to now is 49.5 secs Computing kpt #: 266 total cpu time spent up to now is 49.6 secs Computing kpt #: 267 total cpu time spent up to now is 49.8 secs Computing kpt #: 268 total cpu time spent up to now is 49.9 secs Computing kpt #: 269 total cpu time spent up to now is 50.1 secs Computing kpt #: 270 total cpu time spent up to now is 50.2 secs Computing kpt #: 271 total cpu time spent up to now is 50.4 secs Computing kpt #: 272 total cpu time spent up to now is 50.6 secs Computing kpt #: 273 total cpu time spent up to now is 50.7 secs Computing kpt #: 274 total cpu time spent up to now is 50.9 secs Computing kpt #: 275 total cpu time spent up to now is 51.1 secs Computing kpt #: 276 total cpu time spent up to now is 51.3 secs Computing kpt #: 277 total cpu time spent up to now is 51.5 secs Computing kpt #: 278 total cpu time spent up to now is 51.7 secs Computing kpt #: 279 total cpu time spent up to now is 51.9 secs Computing kpt #: 280 total cpu time spent up to now is 52.1 secs Computing kpt #: 281 total cpu time spent up to now is 52.3 secs Computing kpt #: 282 total cpu time spent up to now is 52.5 secs Computing kpt #: 283 total cpu time spent up to now is 52.7 secs Computing kpt #: 284 total cpu time spent up to now is 52.8 secs Computing kpt #: 285 total cpu time spent up to now is 53.0 secs Computing kpt #: 286 total cpu time spent up to now is 53.2 secs Computing kpt #: 287 total cpu time spent up to now is 53.3 secs Computing kpt #: 288 total cpu time spent up to now is 53.5 secs Computing kpt #: 289 total cpu time spent up to now is 53.6 secs Computing kpt #: 290 total cpu time spent up to now is 53.8 secs Computing kpt #: 291 total cpu time spent up to now is 54.0 secs Computing kpt #: 292 total cpu time spent up to now is 54.1 secs Computing kpt #: 293 total cpu time spent up to now is 54.3 secs Computing kpt #: 294 total cpu time spent up to now is 54.4 secs Computing kpt #: 295 total cpu time spent up to now is 54.6 secs Computing kpt #: 296 total cpu time spent up to now is 54.7 secs Computing kpt #: 297 total cpu time spent up to now is 54.9 secs Computing kpt #: 298 total cpu time spent up to now is 55.1 secs Computing kpt #: 299 total cpu time spent up to now is 55.2 secs Computing kpt #: 300 total cpu time spent up to now is 55.4 secs Computing kpt #: 301 total cpu time spent up to now is 55.5 secs Computing kpt #: 302 total cpu time spent up to now is 55.7 secs Computing kpt #: 303 total cpu time spent up to now is 55.8 secs Computing kpt #: 304 total cpu time spent up to now is 56.0 secs Computing kpt #: 305 total cpu time spent up to now is 56.1 secs Computing kpt #: 306 total cpu time spent up to now is 56.3 secs Computing kpt #: 307 total cpu time spent up to now is 56.4 secs Computing kpt #: 308 total cpu time spent up to now is 56.6 secs Computing kpt #: 309 total cpu time spent up to now is 56.7 secs Computing kpt #: 310 total cpu time spent up to now is 56.9 secs Computing kpt #: 311 total cpu time spent up to now is 57.1 secs Computing kpt #: 312 total cpu time spent up to now is 57.2 secs Computing kpt #: 313 total cpu time spent up to now is 57.4 secs Computing kpt #: 314 total cpu time spent up to now is 57.5 secs Computing kpt #: 315 total cpu time spent up to now is 57.7 secs Computing kpt #: 316 total cpu time spent up to now is 57.9 secs Computing kpt #: 317 total cpu time spent up to now is 58.0 secs Computing kpt #: 318 total cpu time spent up to now is 58.2 secs Computing kpt #: 319 total cpu time spent up to now is 58.3 secs Computing kpt #: 320 total cpu time spent up to now is 58.5 secs Computing kpt #: 321 total cpu time spent up to now is 58.7 secs Computing kpt #: 322 total cpu time spent up to now is 58.8 secs Computing kpt #: 323 total cpu time spent up to now is 59.0 secs Computing kpt #: 324 total cpu time spent up to now is 59.2 secs Computing kpt #: 325 total cpu time spent up to now is 59.3 secs Computing kpt #: 326 total cpu time spent up to now is 59.5 secs Computing kpt #: 327 total cpu time spent up to now is 59.7 secs Computing kpt #: 328 total cpu time spent up to now is 59.9 secs Computing kpt #: 329 total cpu time spent up to now is 60.1 secs Computing kpt #: 330 total cpu time spent up to now is 60.3 secs Computing kpt #: 331 total cpu time spent up to now is 60.4 secs Computing kpt #: 332 total cpu time spent up to now is 60.7 secs Computing kpt #: 333 total cpu time spent up to now is 60.8 secs Computing kpt #: 334 total cpu time spent up to now is 61.1 secs Computing kpt #: 335 total cpu time spent up to now is 61.2 secs Computing kpt #: 336 total cpu time spent up to now is 61.4 secs Computing kpt #: 337 total cpu time spent up to now is 61.6 secs Computing kpt #: 338 total cpu time spent up to now is 61.8 secs Computing kpt #: 339 total cpu time spent up to now is 62.2 secs Computing kpt #: 340 total cpu time spent up to now is 62.4 secs Computing kpt #: 341 total cpu time spent up to now is 62.6 secs Computing kpt #: 342 total cpu time spent up to now is 63.0 secs Computing kpt #: 343 total cpu time spent up to now is 63.3 secs Computing kpt #: 344 total cpu time spent up to now is 63.7 secs Computing kpt #: 345 total cpu time spent up to now is 64.0 secs Computing kpt #: 346 total cpu time spent up to now is 64.3 secs Computing kpt #: 347 total cpu time spent up to now is 64.6 secs Computing kpt #: 348 total cpu time spent up to now is 64.9 secs Computing kpt #: 349 total cpu time spent up to now is 65.1 secs Computing kpt #: 350 total cpu time spent up to now is 65.4 secs Computing kpt #: 351 total cpu time spent up to now is 65.6 secs Computing kpt #: 352 total cpu time spent up to now is 65.8 secs Computing kpt #: 353 total cpu time spent up to now is 66.0 secs Computing kpt #: 354 total cpu time spent up to now is 66.2 secs Computing kpt #: 355 total cpu time spent up to now is 66.4 secs Computing kpt #: 356 total cpu time spent up to now is 66.6 secs ethr = 6.25E-08, avg # of iterations = 29.3 total cpu time spent up to now is 66.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -33.6885 -33.6885 -14.9309 -14.9309 -14.5525 -14.5525 -14.5525 -14.5525 -5.7306 -5.7306 5.7925 5.7925 6.2027 6.2027 6.2027 6.2027 9.4289 9.4289 9.7687 9.7687 9.7687 9.7687 9.7756 9.7756 k = 0.0093-0.0053 0.0076 ( 1837 PWs) bands (ev): -33.6884 -33.6884 -14.9310 -14.9310 -14.5526 -14.5526 -14.5525 -14.5525 -5.7299 -5.7299 5.7891 5.7891 6.1964 6.1964 6.2011 6.2011 9.4359 9.4359 9.7677 9.7677 9.7720 9.7720 9.7780 9.7780 k = 0.0185-0.0107 0.0151 ( 1837 PWs) bands (ev): -33.6884 -33.6884 -14.9311 -14.9311 -14.5528 -14.5528 -14.5526 -14.5526 -5.7278 -5.7278 5.7786 5.7786 6.1779 6.1779 6.1963 6.1963 9.4562 9.4562 9.7621 9.7621 9.7820 9.7820 9.7876 9.7876 k = 0.0278-0.0160 0.0227 ( 1836 PWs) bands (ev): -33.6884 -33.6884 -14.9313 -14.9313 -14.5532 -14.5532 -14.5528 -14.5528 -5.7243 -5.7243 5.7605 5.7605 6.1489 6.1489 6.1883 6.1883 9.4882 9.4882 9.7518 9.7518 9.7986 9.7986 9.8046 9.8046 k = 0.0370-0.0214 0.0302 ( 1836 PWs) bands (ev): -33.6883 -33.6883 -14.9317 -14.9317 -14.5537 -14.5537 -14.5530 -14.5530 -5.7194 -5.7194 5.7340 5.7340 6.1117 6.1117 6.1773 6.1773 9.5294 9.5294 9.7374 9.7374 9.8216 9.8216 9.8284 9.8284 k = 0.0463-0.0267 0.0378 ( 1836 PWs) bands (ev): -33.6883 -33.6883 -14.9321 -14.9321 -14.5544 -14.5544 -14.5532 -14.5532 -5.7131 -5.7131 5.6980 5.6980 6.0693 6.0693 6.1634 6.1634 9.5770 9.5770 9.7190 9.7190 9.8509 9.8509 9.8587 9.8587 k = 0.0556-0.0321 0.0454 ( 1836 PWs) bands (ev): -33.6882 -33.6882 -14.9326 -14.9326 -14.5552 -14.5552 -14.5535 -14.5535 -5.7056 -5.7056 5.6515 5.6515 6.0249 6.0249 6.1469 6.1469 9.6281 9.6281 9.6968 9.6968 9.8863 9.8863 9.8953 9.8953 k = 0.0648-0.0374 0.0529 ( 1844 PWs) bands (ev): -33.6881 -33.6881 -14.9333 -14.9333 -14.5562 -14.5562 -14.5539 -14.5539 -5.6967 -5.6967 5.5940 5.5940 5.9809 5.9809 6.1279 6.1279 9.6710 9.6710 9.6799 9.6799 9.9274 9.9274 9.9378 9.9378 k = 0.0741-0.0428 0.0605 ( 1844 PWs) bands (ev): -33.6880 -33.6880 -14.9340 -14.9340 -14.5573 -14.5573 -14.5543 -14.5543 -5.6867 -5.6867 5.5258 5.5258 5.9389 5.9389 6.1066 6.1066 9.6419 9.6419 9.7308 9.7308 9.9740 9.9740 9.9859 9.9859 k = 0.0833-0.0481 0.0680 ( 1840 PWs) bands (ev): -33.6878 -33.6878 -14.9347 -14.9347 -14.5585 -14.5585 -14.5547 -14.5547 -5.6754 -5.6754 5.4485 5.4485 5.8993 5.8993 6.0834 6.0834 9.6098 9.6098 9.7797 9.7797 10.0257 10.0257 10.0392 10.0392 k = 0.0926-0.0535 0.0756 ( 1848 PWs) bands (ev): -33.6877 -33.6877 -14.9356 -14.9356 -14.5598 -14.5598 -14.5553 -14.5553 -5.6631 -5.6631 5.3637 5.3637 5.8620 5.8620 6.0585 6.0585 9.5747 9.5747 9.8263 9.8263 10.0822 10.0822 10.0974 10.0974 k = 0.1019-0.0588 0.0832 ( 1848 PWs) bands (ev): -33.6876 -33.6876 -14.9366 -14.9366 -14.5612 -14.5612 -14.5559 -14.5559 -5.6497 -5.6497 5.2736 5.2736 5.8264 5.8264 6.0321 6.0321 9.5371 9.5371 9.8708 9.8708 10.1431 10.1431 10.1601 10.1601 k = 0.1111-0.0642 0.0907 ( 1848 PWs) bands (ev): -33.6874 -33.6874 -14.9376 -14.9376 -14.5628 -14.5628 -14.5565 -14.5565 -5.6353 -5.6353 5.1799 5.1799 5.7921 5.7921 6.0045 6.0045 9.4971 9.4971 9.9135 9.9135 10.2081 10.2081 10.2268 10.2268 k = 0.1204-0.0695 0.0983 ( 1848 PWs) bands (ev): -33.6872 -33.6872 -14.9386 -14.9386 -14.5644 -14.5644 -14.5571 -14.5571 -5.6201 -5.6201 5.0841 5.0841 5.7586 5.7586 5.9759 5.9759 9.4551 9.4551 9.9550 9.9550 10.2767 10.2767 10.2972 10.2972 k = 0.1296-0.0748 0.1058 ( 1848 PWs) bands (ev): -33.6870 -33.6870 -14.9398 -14.9398 -14.5661 -14.5661 -14.5578 -14.5578 -5.6041 -5.6041 4.9874 4.9874 5.7256 5.7256 5.9465 5.9465 9.4113 9.4113 9.9957 9.9957 10.3486 10.3486 10.3708 10.3708 k = 0.1389-0.0802 0.1134 ( 1840 PWs) bands (ev): -33.6868 -33.6868 -14.9409 -14.9409 -14.5678 -14.5678 -14.5586 -14.5586 -5.5874 -5.5874 4.8908 4.8908 5.6932 5.6932 5.9166 5.9166 9.3660 9.3660 10.0361 10.0361 10.4235 10.4235 10.4466 10.4466 k = 0.1481-0.0855 0.1210 ( 1840 PWs) bands (ev): -33.6866 -33.6866 -14.9422 -14.9422 -14.5696 -14.5696 -14.5593 -14.5593 -5.5701 -5.5701 4.7952 4.7952 5.6612 5.6612 5.8864 5.8864 9.3193 9.3193 10.0765 10.0765 10.4794 10.4794 10.5008 10.5008 k = 0.1574-0.0909 0.1285 ( 1840 PWs) bands (ev): -33.6864 -33.6864 -14.9434 -14.9434 -14.5715 -14.5715 -14.5601 -14.5601 -5.5522 -5.5522 4.7012 4.7012 5.6295 5.6295 5.8560 5.8560 9.2717 9.2717 10.1171 10.1171 10.4966 10.4966 10.5801 10.5801 k = 0.1667-0.0962 0.1361 ( 1840 PWs) bands (ev): -33.6862 -33.6862 -14.9448 -14.9448 -14.5734 -14.5734 -14.5610 -14.5610 -5.5339 -5.5339 4.6094 4.6094 5.5982 5.5982 5.8255 5.8255 9.2232 9.2232 10.1582 10.1582 10.5144 10.5144 10.6611 10.6611 k = 0.1759-0.1016 0.1436 ( 1840 PWs) bands (ev): -33.6859 -33.6859 -14.9461 -14.9461 -14.5754 -14.5754 -14.5618 -14.5618 -5.5153 -5.5153 4.5202 4.5202 5.5674 5.5674 5.7952 5.7952 9.1741 9.1741 10.1998 10.1998 10.5330 10.5330 10.7432 10.7432 k = 0.1852-0.1069 0.1512 ( 1840 PWs) bands (ev): -33.6857 -33.6857 -14.9475 -14.9475 -14.5774 -14.5774 -14.5627 -14.5627 -5.4965 -5.4965 4.4340 4.4340 5.5371 5.5371 5.7652 5.7652 9.1246 9.1246 10.2422 10.2422 10.5521 10.5521 10.8261 10.8261 k = 0.1944-0.1123 0.1588 ( 1840 PWs) bands (ev): -33.6855 -33.6855 -14.9490 -14.9490 -14.5794 -14.5794 -14.5637 -14.5637 -5.4776 -5.4776 4.3512 4.3512 5.5074 5.5074 5.7356 5.7356 9.0750 9.0750 10.2852 10.2852 10.5719 10.5719 10.9092 10.9092 k = 0.2037-0.1176 0.1663 ( 1840 PWs) bands (ev): -33.6852 -33.6852 -14.9504 -14.9504 -14.5814 -14.5814 -14.5646 -14.5646 -5.4586 -5.4586 4.2719 4.2719 5.4783 5.4783 5.7065 5.7065 9.0254 9.0254 10.3291 10.3291 10.5922 10.5922 10.9922 10.9922 k = 0.2130-0.1230 0.1739 ( 1840 PWs) bands (ev): -33.6850 -33.6850 -14.9519 -14.9519 -14.5835 -14.5835 -14.5656 -14.5656 -5.4398 -5.4398 4.1965 4.1965 5.4498 5.4498 5.6780 5.6780 8.9759 8.9759 10.3736 10.3736 10.6131 10.6131 11.0745 11.0745 k = 0.2222-0.1283 0.1814 ( 1824 PWs) bands (ev): -33.6847 -33.6847 -14.9532 -14.9532 -14.5854 -14.5854 -14.5664 -14.5664 -5.4210 -5.4210 4.1250 4.1250 5.4221 5.4221 5.6502 5.6502 8.9268 8.9268 10.4189 10.4189 10.6344 10.6344 11.1558 11.1558 k = 0.2315-0.1336 0.1890 ( 1828 PWs) bands (ev): -33.6844 -33.6844 -14.9547 -14.9547 -14.5874 -14.5874 -14.5674 -14.5674 -5.4026 -5.4026 4.0577 4.0577 5.3952 5.3952 5.6231 5.6231 8.8782 8.8782 10.4648 10.4648 10.6560 10.6560 11.2354 11.2354 k = 0.2407-0.1390 0.1966 ( 1828 PWs) bands (ev): -33.6842 -33.6842 -14.9562 -14.9562 -14.5894 -14.5894 -14.5684 -14.5684 -5.3845 -5.3845 3.9945 3.9945 5.3691 5.3691 5.5968 5.5968 8.8302 8.8302 10.5113 10.5113 10.6780 10.6780 11.3129 11.3130 k = 0.2500-0.1443 0.2041 ( 1828 PWs) bands (ev): -33.6839 -33.6839 -14.9576 -14.9576 -14.5913 -14.5913 -14.5694 -14.5694 -5.3668 -5.3668 3.9356 3.9356 5.3439 5.3439 5.5714 5.5714 8.7830 8.7830 10.5583 10.5583 10.7001 10.7001 11.3880 11.3880 k = 0.2593-0.1497 0.2117 ( 1828 PWs) bands (ev): -33.6836 -33.6836 -14.9590 -14.9590 -14.5933 -14.5933 -14.5704 -14.5704 -5.3496 -5.3496 3.8811 3.8811 5.3196 5.3196 5.5468 5.5468 8.7366 8.7366 10.6056 10.6056 10.7224 10.7224 11.4601 11.4602 k = 0.2685-0.1550 0.2192 ( 1828 PWs) bands (ev): -33.6834 -33.6834 -14.9605 -14.9605 -14.5951 -14.5951 -14.5714 -14.5714 -5.3329 -5.3329 3.8309 3.8309 5.2962 5.2962 5.5232 5.5232 8.6913 8.6913 10.6531 10.6531 10.7448 10.7448 11.5290 11.5290 k = 0.2778-0.1604 0.2268 ( 1836 PWs) bands (ev): -33.6831 -33.6831 -14.9619 -14.9619 -14.5970 -14.5970 -14.5724 -14.5724 -5.3169 -5.3169 3.7849 3.7849 5.2738 5.2738 5.5006 5.5006 8.6470 8.6470 10.7006 10.7006 10.7673 10.7673 11.5941 11.5941 k = 0.2870-0.1657 0.2344 ( 1832 PWs) bands (ev): -33.6829 -33.6829 -14.9632 -14.9632 -14.5987 -14.5987 -14.5734 -14.5734 -5.3016 -5.3016 3.7433 3.7433 5.2523 5.2523 5.4789 5.4789 8.6040 8.6040 10.7479 10.7479 10.7896 10.7896 11.6554 11.6554 k = 0.2963-0.1711 0.2419 ( 1840 PWs) bands (ev): -33.6826 -33.6826 -14.9646 -14.9646 -14.6005 -14.6005 -14.5744 -14.5744 -5.2870 -5.2870 3.7057 3.7057 5.2318 5.2318 5.4583 5.4583 8.5622 8.5622 10.7948 10.7948 10.8118 10.8118 11.7124 11.7124 k = 0.3056-0.1764 0.2495 ( 1840 PWs) bands (ev): -33.6824 -33.6824 -14.9659 -14.9659 -14.6021 -14.6021 -14.5753 -14.5753 -5.2731 -5.2731 3.6723 3.6723 5.2123 5.2123 5.4386 5.4386 8.5218 8.5218 10.8338 10.8338 10.8410 10.8410 11.7650 11.7651 k = 0.3148-0.1818 0.2570 ( 1844 PWs) bands (ev): -33.6821 -33.6821 -14.9671 -14.9671 -14.6038 -14.6038 -14.5762 -14.5762 -5.2600 -5.2600 3.6428 3.6428 5.1938 5.1938 5.4200 5.4200 8.4828 8.4828 10.8554 10.8554 10.8862 10.8862 11.8133 11.8134 k = 0.3241-0.1871 0.2646 ( 1832 PWs) bands (ev): -33.6819 -33.6819 -14.9683 -14.9683 -14.6052 -14.6052 -14.5771 -14.5771 -5.2477 -5.2477 3.6170 3.6170 5.1763 5.1763 5.4023 5.4023 8.4454 8.4454 10.8767 10.8767 10.9302 10.9302 11.8571 11.8571 k = 0.3333-0.1925 0.2722 ( 1832 PWs) bands (ev): -33.6817 -33.6817 -14.9694 -14.9694 -14.6066 -14.6066 -14.5780 -14.5780 -5.2362 -5.2362 3.5949 3.5949 5.1598 5.1598 5.3857 5.3857 8.4096 8.4096 10.8976 10.8976 10.9724 10.9724 11.8964 11.8964 k = 0.3426-0.1978 0.2797 ( 1832 PWs) bands (ev): -33.6814 -33.6814 -14.9705 -14.9705 -14.6080 -14.6080 -14.5789 -14.5789 -5.2255 -5.2255 3.5762 3.5762 5.1443 5.1443 5.3701 5.3701 8.3754 8.3754 10.9179 10.9179 11.0124 11.0124 11.9313 11.9320 k = 0.3519-0.2031 0.2873 ( 1832 PWs) bands (ev): -33.6812 -33.6812 -14.9716 -14.9716 -14.6093 -14.6093 -14.5797 -14.5797 -5.2156 -5.2156 3.5606 3.5606 5.1297 5.1297 5.3554 5.3554 8.3429 8.3429 10.9375 10.9375 11.0498 11.0498 11.9621 11.9623 k = 0.3611-0.2085 0.2948 ( 1832 PWs) bands (ev): -33.6810 -33.6810 -14.9726 -14.9726 -14.6105 -14.6105 -14.5805 -14.5805 -5.2065 -5.2065 3.5480 3.5480 5.1162 5.1162 5.3418 5.3418 8.3122 8.3122 10.9565 10.9565 11.0841 11.0841 11.9889 11.9889 k = 0.3704-0.2138 0.3024 ( 1828 PWs) bands (ev): -33.6808 -33.6808 -14.9735 -14.9735 -14.6116 -14.6116 -14.5812 -14.5812 -5.1982 -5.1982 3.5380 3.5380 5.1036 5.1036 5.3291 5.3291 8.2832 8.2832 10.9746 10.9746 11.1146 11.1146 12.0121 12.0121 k = 0.3796-0.2192 0.3100 ( 1828 PWs) bands (ev): -33.6806 -33.6806 -14.9744 -14.9744 -14.6127 -14.6127 -14.5819 -14.5819 -5.1907 -5.1907 3.5304 3.5304 5.0919 5.0919 5.3174 5.3174 8.2561 8.2561 10.9919 10.9919 11.1408 11.1408 12.0318 12.0319 k = 0.3889-0.2245 0.3175 ( 1816 PWs) bands (ev): -33.6804 -33.6804 -14.9751 -14.9751 -14.6136 -14.6136 -14.5825 -14.5825 -5.1839 -5.1839 3.5250 3.5250 5.0812 5.0812 5.3066 5.3066 8.2308 8.2308 11.0083 11.0083 11.1621 11.1621 12.0486 12.0487 k = 0.3981-0.2299 0.3251 ( 1808 PWs) bands (ev): -33.6803 -33.6803 -14.9759 -14.9759 -14.6145 -14.6145 -14.5831 -14.5831 -5.1777 -5.1777 3.5214 3.5214 5.0714 5.0714 5.2968 5.2968 8.2075 8.2075 11.0236 11.0236 11.1779 11.1779 12.0625 12.0629 k = 0.4074-0.2352 0.3326 ( 1816 PWs) bands (ev): -33.6801 -33.6801 -14.9766 -14.9766 -14.6154 -14.6154 -14.5837 -14.5837 -5.1723 -5.1723 3.5194 3.5194 5.0625 5.0625 5.2879 5.2879 8.1861 8.1861 11.0379 11.0379 11.1881 11.1881 12.0738 12.0742 k = 0.4167-0.2406 0.3402 ( 1816 PWs) bands (ev): -33.6800 -33.6800 -14.9772 -14.9772 -14.6161 -14.6161 -14.5842 -14.5842 -5.1675 -5.1675 3.5186 3.5186 5.0546 5.0546 5.2798 5.2798 8.1666 8.1666 11.0510 11.0510 11.1926 11.1926 12.0830 12.0833 k = 0.4259-0.2459 0.3478 ( 1820 PWs) bands (ev): -33.6799 -33.6799 -14.9778 -14.9778 -14.6168 -14.6168 -14.5847 -14.5847 -5.1634 -5.1634 3.5188 3.5188 5.0475 5.0475 5.2727 5.2727 8.1491 8.1491 11.0628 11.0628 11.1918 11.1918 12.0902 12.0902 k = 0.4352-0.2513 0.3553 ( 1820 PWs) bands (ev): -33.6798 -33.6798 -14.9783 -14.9783 -14.6174 -14.6174 -14.5852 -14.5852 -5.1598 -5.1598 3.5197 3.5197 5.0412 5.0412 5.2664 5.2664 8.1337 8.1337 11.0735 11.0735 11.1865 11.1865 12.0958 12.0959 k = 0.4444-0.2566 0.3629 ( 1820 PWs) bands (ev): -33.6797 -33.6797 -14.9788 -14.9788 -14.6179 -14.6179 -14.5855 -14.5855 -5.1567 -5.1567 3.5211 3.5211 5.0359 5.0359 5.2610 5.2610 8.1202 8.1202 11.0828 11.0828 11.1779 11.1779 12.0998 12.1000 k = 0.4537-0.2619 0.3704 ( 1820 PWs) bands (ev): -33.6796 -33.6796 -14.9791 -14.9791 -14.6184 -14.6184 -14.5858 -14.5858 -5.1542 -5.1542 3.5227 3.5227 5.0313 5.0313 5.2565 5.2565 8.1088 8.1088 11.0908 11.0908 11.1674 11.1674 12.1023 12.1025 k = 0.4630-0.2673 0.3780 ( 1804 PWs) bands (ev): -33.6795 -33.6795 -14.9794 -14.9794 -14.6187 -14.6187 -14.5860 -14.5860 -5.1521 -5.1521 3.5243 3.5243 5.0277 5.0277 5.2528 5.2528 8.0995 8.0995 11.0974 11.0974 11.1565 11.1565 12.1032 12.1034 k = 0.4722-0.2726 0.3856 ( 1804 PWs) bands (ev): -33.6795 -33.6795 -14.9796 -14.9796 -14.6190 -14.6190 -14.5862 -14.5862 -5.1506 -5.1506 3.5257 3.5257 5.0248 5.0248 5.2499 5.2499 8.0923 8.0923 11.1026 11.1026 11.1464 11.1464 12.1021 12.1021 k = 0.4815-0.2780 0.3931 ( 1804 PWs) bands (ev): -33.6794 -33.6794 -14.9798 -14.9798 -14.6191 -14.6191 -14.5863 -14.5863 -5.1495 -5.1495 3.5268 3.5268 5.0228 5.0228 5.2478 5.2478 8.0870 8.0870 11.1063 11.1063 11.1384 11.1384 12.0998 12.0998 k = 0.4907-0.2833 0.4007 ( 1804 PWs) bands (ev): -33.6794 -33.6794 -14.9799 -14.9799 -14.6192 -14.6192 -14.5864 -14.5864 -5.1488 -5.1488 3.5275 3.5275 5.0215 5.0215 5.2466 5.2466 8.0839 8.0839 11.1085 11.1085 11.1333 11.1333 12.0980 12.0980 k = 0.5000-0.2887 0.4082 ( 1804 PWs) bands (ev): -33.6794 -33.6794 -14.9799 -14.9799 -14.6193 -14.6193 -14.5865 -14.5865 -5.1486 -5.1486 3.5278 3.5278 5.0211 5.0211 5.2462 5.2462 8.0828 8.0828 11.1093 11.1093 11.1315 11.1315 12.0974 12.0977 k = 0.5000-0.2887 0.4082 ( 1804 PWs) bands (ev): -33.6794 -33.6794 -14.9799 -14.9799 -14.6193 -14.6193 -14.5865 -14.5865 -5.1486 -5.1486 3.5278 3.5278 5.0211 5.0211 5.2462 5.2462 8.0828 8.0828 11.1093 11.1093 11.1315 11.1315 12.0973 12.0973 k = 0.5000-0.2780 0.4158 ( 1798 PWs) bands (ev): -33.6794 -33.6794 -14.9799 -14.9799 -14.6192 -14.6192 -14.5865 -14.5865 -5.1483 -5.1483 3.5285 3.5285 5.0183 5.0183 5.2431 5.2431 8.0881 8.0881 11.1117 11.1117 11.1367 11.1367 12.0967 12.0967 k = 0.5000-0.2673 0.4234 ( 1806 PWs) bands (ev): -33.6794 -33.6794 -14.9799 -14.9799 -14.6192 -14.6192 -14.5866 -14.5866 -5.1474 -5.1474 3.5306 3.5306 5.0097 5.0097 5.2337 5.2337 8.1037 8.1037 11.1158 11.1158 11.1550 11.1550 12.0946 12.0946 k = 0.5000-0.2566 0.4309 ( 1810 PWs) bands (ev): -33.6794 -33.6794 -14.9799 -14.9799 -14.6192 -14.6192 -14.5868 -14.5868 -5.1459 -5.1459 3.5342 3.5342 4.9956 4.9956 5.2182 5.2182 8.1294 8.1294 11.1197 11.1197 11.1883 11.1883 12.0905 12.0906 k = 0.5000-0.2459 0.4385 ( 1812 PWs) bands (ev): -33.6794 -33.6794 -14.9800 -14.9800 -14.6191 -14.6191 -14.5871 -14.5871 -5.1439 -5.1439 3.5392 3.5392 4.9763 4.9763 5.1971 5.1971 8.1649 8.1649 11.1239 11.1239 11.2357 11.2357 12.0829 12.0830 k = 0.5000-0.2352 0.4460 ( 1812 PWs) bands (ev): -33.6794 -33.6794 -14.9800 -14.9800 -14.6190 -14.6190 -14.5874 -14.5874 -5.1413 -5.1413 3.5456 3.5456 4.9522 4.9522 5.1708 5.1708 8.2097 8.2097 11.1287 11.1287 11.2961 11.2961 12.0700 12.0700 k = 0.5000-0.2245 0.4536 ( 1812 PWs) bands (ev): -33.6794 -33.6794 -14.9800 -14.9800 -14.6188 -14.6188 -14.5877 -14.5877 -5.1383 -5.1383 3.5534 3.5534 4.9238 4.9238 5.1398 5.1398 8.2634 8.2634 11.1342 11.1342 11.3684 11.3684 12.0517 12.0517 k = 0.5000-0.2138 0.4612 ( 1816 PWs) bands (ev): -33.6794 -33.6794 -14.9801 -14.9801 -14.6187 -14.6187 -14.5882 -14.5882 -5.1347 -5.1347 3.5627 3.5627 4.8916 4.8916 5.1048 5.1048 8.3252 8.3252 11.1406 11.1406 11.4516 11.4516 12.0287 12.0289 k = 0.5000-0.2031 0.4687 ( 1816 PWs) bands (ev): -33.6794 -33.6794 -14.9801 -14.9801 -14.6185 -14.6185 -14.5886 -14.5886 -5.1308 -5.1308 3.5733 3.5733 4.8560 4.8560 5.0662 5.0662 8.3947 8.3947 11.1479 11.1479 11.5438 11.5438 12.0010 12.0010 k = 0.5000-0.1925 0.4763 ( 1820 PWs) bands (ev): -33.6794 -33.6794 -14.9802 -14.9802 -14.6182 -14.6182 -14.5892 -14.5892 -5.1264 -5.1264 3.5854 3.5854 4.8178 4.8178 5.0249 5.0249 8.4712 8.4712 11.1558 11.1558 11.6419 11.6419 11.9684 11.9684 k = 0.5000-0.1818 0.4838 ( 1818 PWs) bands (ev): -33.6794 -33.6794 -14.9802 -14.9802 -14.6180 -14.6180 -14.5898 -14.5898 -5.1218 -5.1218 3.5989 3.5989 4.7775 4.7775 4.9813 4.9813 8.5540 8.5540 11.1646 11.1646 11.7400 11.7400 11.9310 11.9310 k = 0.5000-0.1711 0.4914 ( 1818 PWs) bands (ev): -33.6794 -33.6794 -14.9802 -14.9802 -14.6177 -14.6177 -14.5904 -14.5904 -5.1169 -5.1169 3.6139 3.6139 4.7356 4.7356 4.9361 4.9361 8.6427 8.6427 11.1741 11.1741 11.8252 11.8252 11.8888 11.8888 k = 0.5000-0.1604 0.4990 ( 1818 PWs) bands (ev): -33.6794 -33.6794 -14.9803 -14.9803 -14.6174 -14.6174 -14.5910 -14.5910 -5.1118 -5.1118 3.6302 3.6302 4.6925 4.6925 4.8898 4.8898 8.7367 8.7367 11.1843 11.1843 11.8380 11.8380 11.8846 11.8846 k = 0.5000-0.1497 0.5065 ( 1826 PWs) bands (ev): -33.6794 -33.6794 -14.9804 -14.9804 -14.6171 -14.6171 -14.5918 -14.5918 -5.1066 -5.1066 3.6479 3.6479 4.6489 4.6489 4.8431 4.8431 8.8354 8.8354 11.1949 11.1949 11.7848 11.7848 11.9092 11.9092 k = 0.5000-0.1390 0.5141 ( 1826 PWs) bands (ev): -33.6794 -33.6794 -14.9804 -14.9804 -14.6167 -14.6167 -14.5925 -14.5925 -5.1014 -5.1014 3.6670 3.6670 4.6050 4.6050 4.7965 4.7965 8.9384 8.9384 11.2060 11.2060 11.7251 11.7251 11.9154 11.9154 k = 0.5000-0.1283 0.5217 ( 1826 PWs) bands (ev): -33.6794 -33.6794 -14.9805 -14.9805 -14.6163 -14.6163 -14.5932 -14.5932 -5.0962 -5.0962 3.6874 3.6874 4.5613 4.5613 4.7505 4.7505 9.0452 9.0452 11.2175 11.2175 11.6594 11.6594 11.9124 11.9124 k = 0.5000-0.1176 0.5292 ( 1826 PWs) bands (ev): -33.6794 -33.6794 -14.9805 -14.9805 -14.6159 -14.6159 -14.5939 -14.5939 -5.0911 -5.0911 3.7091 3.7091 4.5180 4.5180 4.7055 4.7055 9.1553 9.1553 11.2292 11.2292 11.5878 11.5878 11.9048 11.9048 k = 0.5000-0.1069 0.5368 ( 1830 PWs) bands (ev): -33.6794 -33.6794 -14.9806 -14.9806 -14.6155 -14.6155 -14.5947 -14.5947 -5.0861 -5.0861 3.7321 3.7321 4.4754 4.4754 4.6623 4.6623 9.2684 9.2684 11.2409 11.2409 11.5102 11.5102 11.8948 11.8948 k = 0.5000-0.0962 0.5443 ( 1824 PWs) bands (ev): -33.6794 -33.6794 -14.9806 -14.9806 -14.6151 -14.6151 -14.5954 -14.5954 -5.0814 -5.0814 3.7563 3.7563 4.4335 4.4335 4.6212 4.6212 9.3841 9.3841 11.2526 11.2526 11.4271 11.4271 11.8836 11.8836 k = 0.5000-0.0855 0.5519 ( 1828 PWs) bands (ev): -33.6794 -33.6794 -14.9806 -14.9806 -14.6146 -14.6146 -14.5962 -14.5962 -5.0770 -5.0770 3.7816 3.7816 4.3927 4.3927 4.5828 4.5828 9.5019 9.5019 11.2637 11.2637 11.3385 11.3385 11.8719 11.8719 k = 0.5000-0.0748 0.5595 ( 1828 PWs) bands (ev): -33.6794 -33.6794 -14.9807 -14.9807 -14.6142 -14.6142 -14.5969 -14.5969 -5.0729 -5.0729 3.8079 3.8079 4.3528 4.3528 4.5476 4.5476 9.6215 9.6215 11.2431 11.2431 11.2760 11.2760 11.8604 11.8604 k = 0.5000-0.0642 0.5670 ( 1828 PWs) bands (ev): -33.6794 -33.6794 -14.9807 -14.9807 -14.6138 -14.6138 -14.5975 -14.5975 -5.0693 -5.0693 3.8349 3.8349 4.3142 4.3142 4.5162 4.5162 9.7423 9.7423 11.1451 11.1451 11.2854 11.2854 11.8493 11.8493 k = 0.5000-0.0535 0.5746 ( 1832 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6134 -14.6134 -14.5982 -14.5982 -5.0661 -5.0661 3.8624 3.8624 4.2770 4.2770 4.4889 4.4889 9.8641 9.8641 11.0419 11.0419 11.2945 11.2945 11.8392 11.8392 k = 0.5000-0.0428 0.5821 ( 1836 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6131 -14.6131 -14.5987 -14.5987 -5.0634 -5.0634 3.8897 3.8897 4.2417 4.2417 4.4661 4.4661 9.9865 9.9865 10.9346 10.9346 11.3025 11.3025 11.8303 11.8303 k = 0.5000-0.0321 0.5897 ( 1836 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6128 -14.6128 -14.5992 -14.5992 -5.0613 -5.0613 3.9159 3.9159 4.2093 4.2093 4.4482 4.4482 10.1089 10.1089 10.8239 10.8239 11.3091 11.3091 11.8230 11.8230 k = 0.5000-0.0214 0.5973 ( 1836 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6125 -14.6125 -14.5995 -14.5995 -5.0598 -5.0598 3.9391 3.9391 4.1817 4.1817 4.4353 4.4353 10.2308 10.2308 10.7103 10.7103 11.3139 11.3139 11.8176 11.8176 k = 0.5000-0.0107 0.6048 ( 1836 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6124 -14.6124 -14.5997 -14.5997 -5.0589 -5.0589 3.9561 3.9561 4.1620 4.1620 4.4275 4.4275 10.3512 10.3512 10.5948 10.5948 11.3169 11.3169 11.8143 11.8143 k = 0.5000 0.0000 0.6124 ( 1856 PWs) bands (ev): -33.6794 -33.6794 -14.9810 -14.9810 -14.6124 -14.6124 -14.5999 -14.5999 -5.0585 -5.0585 3.9626 3.9626 4.1546 4.1546 4.4249 4.4249 10.4504 10.4504 10.4970 10.4970 11.3179 11.3179 11.8130 11.8130 k = 0.5000 0.0000 0.6124 ( 1856 PWs) bands (ev): -33.6794 -33.6794 -14.9810 -14.9810 -14.6124 -14.6124 -14.5999 -14.5999 -5.0585 -5.0585 3.9626 3.9626 4.1546 4.1546 4.4249 4.4249 10.4504 10.4504 10.4970 10.4970 11.3179 11.3179 11.8130 11.8130 k = 0.4934 0.0114 0.6124 ( 1834 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6124 -14.6124 -14.5997 -14.5997 -5.0587 -5.0587 3.9582 3.9582 4.1559 4.1559 4.4296 4.4296 10.3852 10.3852 10.5618 10.5618 11.3197 11.3197 11.8142 11.8142 k = 0.4868 0.0228 0.6124 ( 1834 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6126 -14.6126 -14.5994 -14.5994 -5.0590 -5.0590 3.9473 3.9473 4.1569 4.1569 4.4443 4.4443 10.3006 10.3006 10.6447 10.6447 11.3253 11.3253 11.8170 11.8170 k = 0.4803 0.0342 0.6124 ( 1832 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6129 -14.6129 -14.5989 -14.5989 -5.0596 -5.0596 3.9326 3.9326 4.1548 4.1548 4.4685 4.4685 10.2150 10.2150 10.7279 10.7279 11.3351 11.3351 11.8212 11.8212 k = 0.4737 0.0456 0.6124 ( 1832 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6134 -14.6134 -14.5983 -14.5983 -5.0603 -5.0603 3.9162 3.9162 4.1491 4.1491 4.5006 4.5006 10.1297 10.1297 10.8105 10.8105 11.3491 11.3491 11.8262 11.8262 k = 0.4671 0.0570 0.6124 ( 1834 PWs) bands (ev): -33.6795 -33.6795 -14.9808 -14.9808 -14.6139 -14.6139 -14.5976 -14.5976 -5.0612 -5.0612 3.8993 3.8993 4.1406 4.1406 4.5384 4.5384 10.0455 10.0455 10.8921 10.8921 11.3675 11.3675 11.8319 11.8319 k = 0.4605 0.0684 0.6124 ( 1832 PWs) bands (ev): -33.6795 -33.6795 -14.9807 -14.9807 -14.6144 -14.6144 -14.5969 -14.5969 -5.0621 -5.0621 3.8825 3.8825 4.1303 4.1303 4.5798 4.5798 9.9631 9.9631 10.9724 10.9725 11.3901 11.3901 11.8382 11.8382 k = 0.4539 0.0798 0.6124 ( 1834 PWs) bands (ev): -33.6795 -33.6795 -14.9807 -14.9807 -14.6150 -14.6150 -14.5961 -14.5961 -5.0631 -5.0631 3.8663 3.8663 4.1190 4.1190 4.6231 4.6231 9.8831 9.8831 11.0512 11.0512 11.4168 11.4168 11.8449 11.8449 k = 0.4474 0.0912 0.6124 ( 1834 PWs) bands (ev): -33.6795 -33.6795 -14.9807 -14.9807 -14.6155 -14.6155 -14.5953 -14.5953 -5.0642 -5.0642 3.8510 3.8510 4.1074 4.1074 4.6671 4.6671 9.8063 9.8063 11.1281 11.1281 11.4474 11.4474 11.8521 11.8521 k = 0.4408 0.1026 0.6124 ( 1834 PWs) bands (ev): -33.6795 -33.6795 -14.9807 -14.9807 -14.6161 -14.6161 -14.5945 -14.5945 -5.0653 -5.0653 3.8366 3.8366 4.0959 4.0959 4.7106 4.7106 9.7332 9.7332 11.2030 11.2030 11.4813 11.4813 11.8599 11.8599 k = 0.4342 0.1140 0.6124 ( 1833 PWs) bands (ev): -33.6795 -33.6795 -14.9806 -14.9806 -14.6166 -14.6166 -14.5938 -14.5938 -5.0663 -5.0663 3.8235 3.8235 4.0850 4.0850 4.7527 4.7527 9.6646 9.6646 11.2756 11.2756 11.5181 11.5181 11.8685 11.8685 k = 0.4276 0.1253 0.6124 ( 1831 PWs) bands (ev): -33.6795 -33.6795 -14.9806 -14.9806 -14.6170 -14.6170 -14.5931 -14.5931 -5.0673 -5.0673 3.8116 3.8116 4.0748 4.0748 4.7928 4.7928 9.6009 9.6009 11.3457 11.3457 11.5568 11.5568 11.8783 11.8783 k = 0.4211 0.1367 0.6124 ( 1831 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6175 -14.6175 -14.5924 -14.5924 -5.0683 -5.0683 3.8009 3.8009 4.0654 4.0654 4.8299 4.8299 9.5430 9.5430 11.4131 11.4131 11.5962 11.5962 11.8900 11.8900 k = 0.4145 0.1481 0.6124 ( 1833 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6179 -14.6179 -14.5918 -14.5918 -5.0691 -5.0691 3.7916 3.7916 4.0572 4.0572 4.8636 4.8636 9.4913 9.4913 11.4776 11.4776 11.6347 11.6347 11.9043 11.9043 k = 0.4079 0.1595 0.6124 ( 1832 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6182 -14.6182 -14.5913 -14.5913 -5.0699 -5.0699 3.7837 3.7837 4.0500 4.0500 4.8933 4.8933 9.4464 9.4464 11.5390 11.5390 11.6701 11.6701 11.9221 11.9222 k = 0.4013 0.1709 0.6124 ( 1830 PWs) bands (ev): -33.6796 -33.6796 -14.9805 -14.9805 -14.6185 -14.6185 -14.5909 -14.5909 -5.0705 -5.0705 3.7772 3.7772 4.0441 4.0441 4.9183 4.9183 9.4089 9.4089 11.5972 11.5972 11.7004 11.7004 11.9407 11.9430 k = 0.3947 0.1823 0.6124 ( 1834 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6187 -14.6187 -14.5906 -14.5906 -5.0711 -5.0711 3.7722 3.7722 4.0394 4.0394 4.9383 4.9383 9.3792 9.3792 11.6519 11.6519 11.7240 11.7240 11.9122 11.9123 k = 0.3882 0.1937 0.6124 ( 1834 PWs) bands (ev): -33.6796 -33.6796 -14.9805 -14.9805 -14.6188 -14.6188 -14.5903 -14.5903 -5.0714 -5.0714 3.7685 3.7685 4.0361 4.0361 4.9528 4.9528 9.3577 9.3577 11.7024 11.7024 11.7410 11.7410 11.8779 11.8779 k = 0.3816 0.2051 0.6124 ( 1836 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6190 -14.6190 -14.5902 -14.5902 -5.0717 -5.0717 3.7664 3.7664 4.0340 4.0340 4.9617 4.9617 9.3447 9.3447 11.7406 11.7406 11.7599 11.7599 11.8404 11.8404 k = 0.3750 0.2165 0.6124 ( 1838 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6190 -14.6190 -14.5901 -14.5901 -5.0717 -5.0717 3.7656 3.7656 4.0333 4.0333 4.9646 4.9646 9.3404 9.3404 11.7480 11.7480 11.7955 11.7956 11.8038 11.8038 k = 0.3750 0.2165 0.6124 ( 1838 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6190 -14.6190 -14.5901 -14.5901 -5.0717 -5.0717 3.7656 3.7656 4.0333 4.0333 4.9646 4.9646 9.3404 9.3404 11.7480 11.7480 11.7955 11.7955 11.8038 11.8038 k = 0.3684 0.2127 0.6016 ( 1832 PWs) bands (ev): -33.6796 -33.6796 -14.9805 -14.9805 -14.6192 -14.6192 -14.5898 -14.5898 -5.0670 -5.0670 3.7784 3.7784 3.9812 3.9812 4.9523 4.9523 9.4432 9.4432 11.7247 11.7247 11.7617 11.7617 11.7676 11.7676 k = 0.3618 0.2089 0.5909 ( 1832 PWs) bands (ev): -33.6797 -33.6797 -14.9805 -14.9805 -14.6195 -14.6195 -14.5893 -14.5893 -5.0627 -5.0627 3.7772 3.7772 3.9473 3.9473 4.9408 4.9408 9.5480 9.5480 11.6978 11.6978 11.7268 11.7268 11.7298 11.7298 k = 0.3553 0.2051 0.5801 ( 1832 PWs) bands (ev): -33.6797 -33.6797 -14.9804 -14.9804 -14.6197 -14.6197 -14.5887 -14.5887 -5.0590 -5.0590 3.7543 3.7543 3.9394 3.9394 4.9301 4.9301 9.6550 9.6550 11.6669 11.6669 11.6900 11.6900 11.6920 11.6920 k = 0.3487 0.2013 0.5694 ( 1824 PWs) bands (ev): -33.6798 -33.6798 -14.9803 -14.9803 -14.6199 -14.6199 -14.5881 -14.5881 -5.0559 -5.0559 3.7156 3.7156 3.9522 3.9522 4.9204 4.9204 9.7639 9.7639 11.6307 11.6307 11.6500 11.6500 11.6575 11.6575 k = 0.3421 0.1975 0.5587 ( 1828 PWs) bands (ev): -33.6799 -33.6799 -14.9802 -14.9802 -14.6202 -14.6202 -14.5874 -14.5874 -5.0535 -5.0535 3.6710 3.6710 3.9757 3.9757 4.9118 4.9118 9.8746 9.8746 11.5892 11.5892 11.6089 11.6089 11.6242 11.6242 k = 0.3355 0.1937 0.5479 ( 1842 PWs) bands (ev): -33.6799 -33.6799 -14.9801 -14.9801 -14.6205 -14.6205 -14.5866 -14.5866 -5.0518 -5.0518 3.6261 3.6261 4.0048 4.0048 4.9043 4.9043 9.9871 9.9871 11.5439 11.5439 11.5669 11.5669 11.5910 11.5910 k = 0.3289 0.1899 0.5372 ( 1834 PWs) bands (ev): -33.6800 -33.6800 -14.9798 -14.9798 -14.6206 -14.6206 -14.5858 -14.5858 -5.0510 -5.0510 3.5832 3.5832 4.0373 4.0373 4.8982 4.8982 10.1013 10.1013 11.4961 11.4961 11.5239 11.5239 11.5574 11.5574 k = 0.3224 0.1861 0.5264 ( 1826 PWs) bands (ev): -33.6801 -33.6801 -14.9796 -14.9796 -14.6206 -14.6206 -14.5848 -14.5848 -5.0511 -5.0511 3.5434 3.5434 4.0721 4.0721 4.8934 4.8934 10.2170 10.2170 11.4462 11.4462 11.4798 11.4798 11.5231 11.5231 k = 0.3158 0.1823 0.5157 ( 1826 PWs) bands (ev): -33.6802 -33.6802 -14.9793 -14.9793 -14.6206 -14.6206 -14.5839 -14.5839 -5.0522 -5.0522 3.5073 3.5073 4.1089 4.1089 4.8900 4.8900 10.3338 10.3338 11.3945 11.3945 11.4346 11.4346 11.4881 11.4881 k = 0.3092 0.1785 0.5049 ( 1826 PWs) bands (ev): -33.6803 -33.6803 -14.9789 -14.9789 -14.6206 -14.6206 -14.5829 -14.5829 -5.0543 -5.0543 3.4755 3.4755 4.1473 4.1473 4.8882 4.8882 10.4515 10.4515 11.3414 11.3414 11.3885 11.3885 11.4524 11.4524 k = 0.3026 0.1747 0.4942 ( 1820 PWs) bands (ev): -33.6804 -33.6804 -14.9785 -14.9785 -14.6204 -14.6204 -14.5819 -14.5819 -5.0576 -5.0576 3.4481 3.4481 4.1871 4.1871 4.8880 4.8880 10.5697 10.5697 11.2872 11.2872 11.3414 11.3414 11.4162 11.4162 k = 0.2961 0.1709 0.4835 ( 1820 PWs) bands (ev): -33.6805 -33.6805 -14.9781 -14.9781 -14.6202 -14.6202 -14.5808 -14.5808 -5.0619 -5.0619 3.4254 3.4254 4.2283 4.2283 4.8894 4.8894 10.6877 10.6877 11.2320 11.2320 11.2936 11.2936 11.3798 11.3798 k = 0.2895 0.1671 0.4727 ( 1828 PWs) bands (ev): -33.6807 -33.6807 -14.9776 -14.9776 -14.6199 -14.6199 -14.5799 -14.5799 -5.0674 -5.0674 3.4075 3.4075 4.2706 4.2706 4.8926 4.8926 10.8044 10.8044 11.1763 11.1763 11.2450 11.2450 11.3436 11.3436 k = 0.2829 0.1633 0.4620 ( 1832 PWs) bands (ev): -33.6808 -33.6808 -14.9770 -14.9770 -14.6195 -14.6195 -14.5788 -14.5788 -5.0741 -5.0741 3.3946 3.3946 4.3140 4.3140 4.8976 4.8976 10.9176 10.9176 11.1209 11.1209 11.1959 11.1959 11.3088 11.3088 k = 0.2763 0.1595 0.4512 ( 1832 PWs) bands (ev): -33.6810 -33.6810 -14.9764 -14.9764 -14.6189 -14.6189 -14.5777 -14.5777 -5.0820 -5.0820 3.3867 3.3867 4.3585 4.3585 4.9045 4.9045 11.0144 11.0144 11.0747 11.0747 11.1463 11.1463 11.2787 11.2787 k = 0.2697 0.1557 0.4405 ( 1832 PWs) bands (ev): -33.6811 -33.6811 -14.9757 -14.9757 -14.6182 -14.6182 -14.5767 -14.5767 -5.0911 -5.0911 3.3838 3.3838 4.4039 4.4039 4.9134 4.9134 10.9971 10.9971 11.0963 11.0963 11.1190 11.1190 11.2690 11.2690 k = 0.2632 0.1519 0.4297 ( 1830 PWs) bands (ev): -33.6813 -33.6813 -14.9749 -14.9749 -14.6174 -14.6174 -14.5756 -14.5756 -5.1014 -5.1014 3.3862 3.3862 4.4501 4.4501 4.9242 4.9242 10.9422 10.9422 11.0461 11.0461 11.1378 11.1378 11.3180 11.3180 k = 0.2566 0.1481 0.4190 ( 1831 PWs) bands (ev): -33.6815 -33.6815 -14.9740 -14.9740 -14.6166 -14.6166 -14.5745 -14.5745 -5.1129 -5.1129 3.3937 3.3937 4.4971 4.4971 4.9371 4.9371 10.8854 10.8854 10.9957 10.9957 11.1143 11.1143 11.4045 11.4045 k = 0.2500 0.1443 0.4082 ( 1829 PWs) bands (ev): -33.6816 -33.6816 -14.9731 -14.9731 -14.6155 -14.6155 -14.5735 -14.5735 -5.1255 -5.1255 3.4064 3.4064 4.5448 4.5448 4.9522 4.9522 10.8285 10.8285 10.9453 10.9453 11.0798 11.0798 11.4925 11.4925 k = 0.2434 0.1405 0.3975 ( 1843 PWs) bands (ev): -33.6818 -33.6818 -14.9722 -14.9722 -14.6145 -14.6145 -14.5725 -14.5725 -5.1393 -5.1393 3.4242 3.4242 4.5929 4.5929 4.9694 4.9694 10.7718 10.7718 10.8949 10.8949 11.0418 11.0418 11.5688 11.5688 k = 0.2368 0.1367 0.3868 ( 1843 PWs) bands (ev): -33.6820 -33.6820 -14.9711 -14.9711 -14.6133 -14.6133 -14.5715 -14.5715 -5.1542 -5.1542 3.4472 3.4472 4.6414 4.6414 4.9889 4.9889 10.7157 10.7157 10.8447 10.8447 11.0024 11.0024 11.6236 11.6236 k = 0.2303 0.1329 0.3760 ( 1845 PWs) bands (ev): -33.6822 -33.6822 -14.9700 -14.9700 -14.6120 -14.6120 -14.5704 -14.5704 -5.1702 -5.1702 3.4754 3.4754 4.6902 4.6902 5.0107 5.0107 10.6604 10.6604 10.7947 10.7947 10.9622 10.9622 11.6473 11.6473 k = 0.2237 0.1291 0.3653 ( 1845 PWs) bands (ev): -33.6825 -33.6825 -14.9688 -14.9688 -14.6105 -14.6105 -14.5694 -14.5694 -5.1871 -5.1871 3.5085 3.5085 4.7391 4.7391 5.0349 5.0349 10.6059 10.6059 10.7452 10.7452 10.9216 10.9216 11.6355 11.6355 k = 0.2171 0.1253 0.3545 ( 1853 PWs) bands (ev): -33.6827 -33.6827 -14.9676 -14.9676 -14.6090 -14.6090 -14.5685 -14.5685 -5.2049 -5.2049 3.5467 3.5467 4.7879 4.7879 5.0616 5.0616 10.5526 10.5526 10.6960 10.6960 10.8808 10.8808 11.5928 11.5928 k = 0.2105 0.1215 0.3438 ( 1853 PWs) bands (ev): -33.6829 -33.6829 -14.9663 -14.9663 -14.6074 -14.6074 -14.5675 -14.5675 -5.2236 -5.2236 3.5898 3.5898 4.8364 4.8364 5.0909 5.0909 10.5004 10.5004 10.6475 10.6475 10.8398 10.8398 11.5295 11.5295 k = 0.2039 0.1177 0.3330 ( 1849 PWs) bands (ev): -33.6831 -33.6831 -14.9649 -14.9649 -14.6056 -14.6056 -14.5666 -14.5666 -5.2430 -5.2430 3.6376 3.6376 4.8846 4.8846 5.1227 5.1227 10.4496 10.4496 10.5995 10.5995 10.7986 10.7986 11.4543 11.4543 k = 0.1974 0.1140 0.3223 ( 1851 PWs) bands (ev): -33.6834 -33.6834 -14.9635 -14.9635 -14.6038 -14.6038 -14.5657 -14.5657 -5.2632 -5.2632 3.6902 3.6902 4.9322 4.9322 5.1571 5.1571 10.4002 10.4002 10.5524 10.5524 10.7573 10.7573 11.3727 11.3727 k = 0.1908 0.1102 0.3116 ( 1851 PWs) bands (ev): -33.6836 -33.6836 -14.9621 -14.9621 -14.6019 -14.6019 -14.5648 -14.5648 -5.2839 -5.2839 3.7473 3.7473 4.9792 4.9792 5.1940 5.1940 10.3524 10.3524 10.5060 10.5060 10.7159 10.7159 11.2883 11.2884 k = 0.1842 0.1064 0.3008 ( 1857 PWs) bands (ev): -33.6839 -33.6839 -14.9606 -14.9606 -14.5999 -14.5999 -14.5640 -14.5640 -5.3051 -5.3051 3.8089 3.8089 5.0255 5.0255 5.2333 5.2333 10.3062 10.3062 10.4605 10.4605 10.6742 10.6742 11.2034 11.2034 k = 0.1776 0.1026 0.2901 ( 1857 PWs) bands (ev): -33.6841 -33.6841 -14.9591 -14.9591 -14.5978 -14.5978 -14.5632 -14.5632 -5.3267 -5.3267 3.8747 3.8747 5.0713 5.0713 5.2748 5.2748 10.2617 10.2617 10.4160 10.4160 10.6322 10.6322 11.1192 11.1192 k = 0.1711 0.0988 0.2793 ( 1841 PWs) bands (ev): -33.6843 -33.6843 -14.9575 -14.9575 -14.5956 -14.5956 -14.5623 -14.5623 -5.3486 -5.3486 3.9447 3.9447 5.1165 5.1165 5.3182 5.3182 10.2192 10.2192 10.3725 10.3725 10.5897 10.5897 11.0370 11.0370 k = 0.1645 0.0950 0.2686 ( 1841 PWs) bands (ev): -33.6846 -33.6846 -14.9559 -14.9559 -14.5934 -14.5934 -14.5616 -14.5616 -5.3708 -5.3708 4.0186 4.0186 5.1613 5.1613 5.3632 5.3632 10.1785 10.1785 10.3302 10.3302 10.5465 10.5465 10.9574 10.9574 k = 0.1579 0.0912 0.2578 ( 1853 PWs) bands (ev): -33.6848 -33.6848 -14.9545 -14.9545 -14.5913 -14.5913 -14.5609 -14.5609 -5.3930 -5.3930 4.0962 4.0962 5.2059 5.2059 5.4094 5.4094 10.1397 10.1397 10.2889 10.2889 10.5024 10.5024 10.8811 10.8811 k = 0.1513 0.0874 0.2471 ( 1849 PWs) bands (ev): -33.6851 -33.6851 -14.9529 -14.9529 -14.5890 -14.5890 -14.5602 -14.5602 -5.4152 -5.4152 4.1774 4.1774 5.2503 5.2503 5.4564 5.4564 10.1030 10.1030 10.2490 10.2490 10.4570 10.4570 10.8089 10.8089 k = 0.1447 0.0836 0.2364 ( 1849 PWs) bands (ev): -33.6853 -33.6853 -14.9513 -14.9513 -14.5867 -14.5867 -14.5595 -14.5595 -5.4373 -5.4373 4.2618 4.2618 5.2948 5.2948 5.5040 5.5040 10.0684 10.0684 10.2103 10.2103 10.4103 10.4103 10.7410 10.7410 k = 0.1382 0.0798 0.2256 ( 1851 PWs) bands (ev): -33.6855 -33.6855 -14.9498 -14.9498 -14.5844 -14.5844 -14.5589 -14.5589 -5.4593 -5.4593 4.3493 4.3493 5.3393 5.3393 5.5518 5.5518 10.0359 10.0359 10.1730 10.1730 10.3620 10.3620 10.6778 10.6778 k = 0.1316 0.0760 0.2149 ( 1851 PWs) bands (ev): -33.6858 -33.6858 -14.9483 -14.9483 -14.5820 -14.5820 -14.5583 -14.5583 -5.4809 -5.4809 4.4395 4.4395 5.3839 5.3839 5.5994 5.5994 10.0055 10.0055 10.1371 10.1371 10.3122 10.3122 10.6195 10.6195 k = 0.1250 0.0722 0.2041 ( 1855 PWs) bands (ev): -33.6860 -33.6860 -14.9468 -14.9468 -14.5798 -14.5798 -14.5577 -14.5577 -5.5021 -5.5021 4.5320 4.5320 5.4286 5.4286 5.6468 5.6468 9.9771 9.9771 10.1027 10.1027 10.2610 10.2610 10.5657 10.5657 k = 0.1184 0.0684 0.1934 ( 1847 PWs) bands (ev): -33.6862 -33.6862 -14.9453 -14.9453 -14.5774 -14.5774 -14.5572 -14.5572 -5.5229 -5.5229 4.6266 4.6266 5.4735 5.4735 5.6935 5.6935 9.9510 9.9510 10.0698 10.0698 10.2090 10.2090 10.5162 10.5162 k = 0.1118 0.0646 0.1826 ( 1847 PWs) bands (ev): -33.6864 -33.6864 -14.9439 -14.9439 -14.5752 -14.5752 -14.5567 -14.5567 -5.5431 -5.5431 4.7228 4.7228 5.5183 5.5183 5.7393 5.7393 9.9270 9.9270 10.0384 10.0384 10.1566 10.1566 10.4700 10.4700 k = 0.1053 0.0608 0.1719 ( 1847 PWs) bands (ev): -33.6866 -33.6866 -14.9426 -14.9426 -14.5729 -14.5729 -14.5562 -14.5562 -5.5626 -5.5626 4.8201 4.8201 5.5631 5.5631 5.7842 5.7842 9.9050 9.9050 10.0086 10.0086 10.1044 10.1044 10.4265 10.4265 k = 0.0987 0.0570 0.1612 ( 1847 PWs) bands (ev): -33.6868 -33.6868 -14.9413 -14.9413 -14.5708 -14.5708 -14.5557 -14.5557 -5.5814 -5.5814 4.9179 4.9179 5.6079 5.6079 5.8278 5.8278 9.8851 9.8851 9.9804 9.9804 10.0529 10.0529 10.3845 10.3845 k = 0.0921 0.0532 0.1504 ( 1851 PWs) bands (ev): -33.6870 -33.6870 -14.9400 -14.9400 -14.5687 -14.5687 -14.5553 -14.5553 -5.5993 -5.5993 5.0155 5.0155 5.6527 5.6527 5.8699 5.8699 9.8671 9.8671 9.9539 9.9539 10.0025 10.0025 10.3430 10.3430 k = 0.0855 0.0494 0.1397 ( 1851 PWs) bands (ev): -33.6872 -33.6872 -14.9389 -14.9389 -14.5667 -14.5667 -14.5549 -14.5549 -5.6164 -5.6164 5.1121 5.1121 5.6974 5.6974 5.9105 5.9105 9.8510 9.8510 9.9290 9.9290 9.9535 9.9535 10.3006 10.3006 k = 0.0789 0.0456 0.1289 ( 1859 PWs) bands (ev): -33.6874 -33.6874 -14.9378 -14.9378 -14.5648 -14.5648 -14.5546 -14.5546 -5.6324 -5.6324 5.2066 5.2066 5.7422 5.7422 5.9492 5.9492 9.8367 9.8367 9.9034 9.9034 9.9082 9.9082 10.2557 10.2557 k = 0.0724 0.0418 0.1182 ( 1859 PWs) bands (ev): -33.6876 -33.6876 -14.9367 -14.9367 -14.5630 -14.5630 -14.5543 -14.5543 -5.6475 -5.6475 5.2980 5.2980 5.7873 5.7873 5.9860 5.9860 9.8240 9.8240 9.8592 9.8592 9.8850 9.8850 10.2067 10.2067 k = 0.0658 0.0380 0.1074 ( 1849 PWs) bands (ev): -33.6877 -33.6877 -14.9357 -14.9357 -14.5613 -14.5613 -14.5539 -14.5539 -5.6614 -5.6614 5.3847 5.3847 5.8329 5.8329 6.0206 6.0206 9.8088 9.8088 9.8180 9.8180 9.8653 9.8653 10.1522 10.1522 k = 0.0592 0.0342 0.0967 ( 1849 PWs) bands (ev): -33.6879 -33.6879 -14.9349 -14.9349 -14.5597 -14.5597 -14.5537 -14.5537 -5.6742 -5.6742 5.4653 5.4653 5.8794 5.8794 6.0528 6.0528 9.7673 9.7673 9.8050 9.8050 9.8475 9.8475 10.0924 10.0924 k = 0.0526 0.0304 0.0859 ( 1845 PWs) bands (ev): -33.6880 -33.6880 -14.9340 -14.9340 -14.5582 -14.5582 -14.5534 -14.5534 -5.6858 -5.6858 5.5382 5.5382 5.9270 5.9270 6.0825 6.0825 9.7219 9.7219 9.7967 9.7967 9.8316 9.8316 10.0297 10.0297 k = 0.0461 0.0266 0.0752 ( 1843 PWs) bands (ev): -33.6881 -33.6881 -14.9333 -14.9333 -14.5569 -14.5569 -14.5532 -14.5532 -5.6962 -5.6962 5.6020 5.6020 5.9755 5.9755 6.1094 6.1094 9.6749 9.6749 9.7900 9.7900 9.8175 9.8175 9.9684 9.9684 k = 0.0395 0.0228 0.0645 ( 1839 PWs) bands (ev): -33.6882 -33.6882 -14.9327 -14.9327 -14.5558 -14.5558 -14.5530 -14.5530 -5.7052 -5.7052 5.6560 5.6560 6.0240 6.0240 6.1333 6.1333 9.6263 9.6263 9.7844 9.7844 9.8053 9.8053 9.9130 9.9130 k = 0.0329 0.0190 0.0537 ( 1835 PWs) bands (ev): -33.6883 -33.6883 -14.9321 -14.9321 -14.5548 -14.5548 -14.5528 -14.5528 -5.7129 -5.7129 5.7001 5.7001 6.0709 6.0709 6.1540 6.1540 9.5771 9.5771 9.7798 9.7798 9.7950 9.7950 9.8666 9.8666 k = 0.0263 0.0152 0.0430 ( 1839 PWs) bands (ev): -33.6883 -33.6883 -14.9317 -14.9317 -14.5540 -14.5540 -14.5527 -14.5527 -5.7193 -5.7193 5.7347 5.7347 6.1140 6.1140 6.1712 6.1712 9.5301 9.5301 9.7761 9.7761 9.7865 9.7865 9.8303 9.8303 k = 0.0197 0.0114 0.0322 ( 1837 PWs) bands (ev): -33.6884 -33.6884 -14.9314 -14.9314 -14.5533 -14.5533 -14.5526 -14.5526 -5.7242 -5.7242 5.7606 5.7606 6.1508 6.1508 6.1849 6.1849 9.4887 9.4887 9.7732 9.7732 9.7800 9.7800 9.8038 9.8038 k = 0.0132 0.0076 0.0215 ( 1837 PWs) bands (ev): -33.6884 -33.6884 -14.9311 -14.9311 -14.5529 -14.5529 -14.5526 -14.5526 -5.7278 -5.7278 5.7785 5.7785 6.1790 6.1790 6.1948 6.1948 9.4565 9.4565 9.7709 9.7709 9.7751 9.7751 9.7862 9.7862 k = 0.0066 0.0038 0.0107 ( 1837 PWs) bands (ev): -33.6884 -33.6884 -14.9310 -14.9310 -14.5526 -14.5526 -14.5525 -14.5525 -5.7299 -5.7299 5.7890 5.7890 6.1967 6.1967 6.2007 6.2007 9.4360 9.4360 9.7693 9.7693 9.7709 9.7709 9.7775 9.7776 k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -33.6885 -33.6885 -14.9309 -14.9309 -14.5525 -14.5525 -14.5525 -14.5525 -5.7306 -5.7306 5.7925 5.7925 6.2027 6.2027 6.2027 6.2027 9.4289 9.4289 9.7687 9.7687 9.7687 9.7687 9.7756 9.7756 k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -33.6885 -33.6885 -14.9309 -14.9309 -14.5525 -14.5525 -14.5525 -14.5525 -5.7306 -5.7306 5.7925 5.7925 6.2027 6.2027 6.2027 6.2027 9.4289 9.4289 9.7687 9.7687 9.7687 9.7687 9.7756 9.7756 k = 0.0106 0.0061 0.0043 ( 1837 PWs) bands (ev): -33.6884 -33.6884 -14.9310 -14.9310 -14.5526 -14.5526 -14.5525 -14.5525 -5.7299 -5.7299 5.7891 5.7891 6.1969 6.1969 6.2006 6.2006 9.4358 9.4358 9.7699 9.7699 9.7704 9.7704 9.7772 9.7772 k = 0.0213 0.0123 0.0087 ( 1837 PWs) bands (ev): -33.6884 -33.6884 -14.9311 -14.9311 -14.5529 -14.5529 -14.5525 -14.5525 -5.7278 -5.7278 5.7788 5.7788 6.1799 6.1799 6.1944 6.1944 9.4559 9.4559 9.7740 9.7740 9.7757 9.7757 9.7822 9.7822 k = 0.0319 0.0184 0.0130 ( 1837 PWs) bands (ev): -33.6884 -33.6884 -14.9314 -14.9314 -14.5533 -14.5533 -14.5526 -14.5526 -5.7243 -5.7243 5.7613 5.7613 6.1527 6.1527 6.1840 6.1840 9.4874 9.4874 9.7816 9.7816 9.7845 9.7845 9.7908 9.7908 k = 0.0426 0.0246 0.0174 ( 1835 PWs) bands (ev): -33.6883 -33.6883 -14.9317 -14.9317 -14.5540 -14.5540 -14.5526 -14.5526 -5.7195 -5.7195 5.7362 5.7362 6.1169 6.1169 6.1698 6.1698 9.5270 9.5270 9.7943 9.7943 9.7966 9.7966 9.8037 9.8037 k = 0.0532 0.0307 0.0217 ( 1841 PWs) bands (ev): -33.6883 -33.6883 -14.9321 -14.9321 -14.5549 -14.5549 -14.5528 -14.5528 -5.7132 -5.7132 5.7027 5.7027 6.0745 6.0745 6.1517 6.1517 9.5692 9.5692 9.8118 9.8118 9.8122 9.8122 9.8250 9.8250 k = 0.0638 0.0369 0.0261 ( 1841 PWs) bands (ev): -33.6882 -33.6882 -14.9327 -14.9327 -14.5559 -14.5559 -14.5528 -14.5528 -5.7056 -5.7056 5.6602 5.6602 6.0279 6.0279 6.1302 6.1302 9.6070 9.6070 9.8300 9.8300 9.8315 9.8315 9.8640 9.8640 k = 0.0745 0.0430 0.0304 ( 1841 PWs) bands (ev): -33.6881 -33.6881 -14.9333 -14.9333 -14.5570 -14.5570 -14.5530 -14.5530 -5.6967 -5.6967 5.6081 5.6081 5.9793 5.9793 6.1053 6.1053 9.6352 9.6352 9.8511 9.8511 9.8525 9.8525 9.9240 9.9240 k = 0.0851 0.0491 0.0347 ( 1841 PWs) bands (ev): -33.6880 -33.6880 -14.9340 -14.9340 -14.5584 -14.5584 -14.5531 -14.5531 -5.6865 -5.6865 5.5461 5.5461 5.9304 5.9304 6.0775 6.0775 9.6538 9.6538 9.8748 9.8748 9.8758 9.8758 10.0031 10.0031 k = 0.0957 0.0553 0.0391 ( 1841 PWs) bands (ev): -33.6879 -33.6879 -14.9347 -14.9347 -14.5599 -14.5599 -14.5533 -14.5533 -5.6751 -5.6751 5.4747 5.4747 5.8824 5.8824 6.0470 6.0470 9.6655 9.6655 9.9009 9.9009 9.9016 9.9016 10.0970 10.0970 k = 0.1064 0.0614 0.0434 ( 1847 PWs) bands (ev): -33.6877 -33.6877 -14.9357 -14.9357 -14.5615 -14.5615 -14.5535 -14.5535 -5.6624 -5.6624 5.3948 5.3948 5.8356 5.8356 6.0141 6.0141 9.6732 9.6732 9.9294 9.9294 9.9297 9.9297 10.2017 10.2017 k = 0.1170 0.0676 0.0478 ( 1847 PWs) bands (ev): -33.6876 -33.6876 -14.9366 -14.9366 -14.5633 -14.5633 -14.5536 -14.5536 -5.6486 -5.6486 5.3079 5.3079 5.7900 5.7900 5.9792 5.9792 9.6787 9.6787 9.9600 9.9600 9.9601 9.9601 10.3143 10.3143 k = 0.1277 0.0737 0.0521 ( 1856 PWs) bands (ev): -33.6874 -33.6874 -14.9377 -14.9377 -14.5652 -14.5652 -14.5539 -14.5539 -5.6336 -5.6336 5.2153 5.2153 5.7454 5.7454 5.9424 5.9424 9.6832 9.6832 9.9925 9.9925 9.9930 9.9930 10.4326 10.4326 k = 0.1383 0.0798 0.0565 ( 1862 PWs) bands (ev): -33.6873 -33.6873 -14.9388 -14.9388 -14.5673 -14.5673 -14.5542 -14.5542 -5.6176 -5.6176 5.1183 5.1183 5.7014 5.7014 5.9042 5.9042 9.6874 9.6874 10.0271 10.0271 10.0279 10.0279 10.5549 10.5549 k = 0.1489 0.0860 0.0608 ( 1856 PWs) bands (ev): -33.6871 -33.6871 -14.9400 -14.9400 -14.5694 -14.5694 -14.5544 -14.5544 -5.6005 -5.6005 5.0182 5.0182 5.6580 5.6580 5.8648 5.8648 9.6920 9.6920 10.0638 10.0638 10.0649 10.0649 10.6798 10.6798 k = 0.1596 0.0921 0.0651 ( 1850 PWs) bands (ev): -33.6869 -33.6869 -14.9412 -14.9412 -14.5715 -14.5715 -14.5546 -14.5546 -5.5825 -5.5825 4.9158 4.9158 5.6149 5.6149 5.8245 5.8245 9.6971 9.6971 10.1025 10.1025 10.1039 10.1039 10.8057 10.8057 k = 0.1702 0.0983 0.0695 ( 1850 PWs) bands (ev): -33.6867 -33.6867 -14.9425 -14.9425 -14.5738 -14.5738 -14.5548 -14.5548 -5.5636 -5.5636 4.8119 4.8119 5.5721 5.5721 5.7835 5.7835 9.7031 9.7031 10.1432 10.1432 10.1447 10.1447 10.9308 10.9308 k = 0.1809 0.1044 0.0738 ( 1856 PWs) bands (ev): -33.6865 -33.6865 -14.9439 -14.9439 -14.5762 -14.5762 -14.5551 -14.5551 -5.5438 -5.5438 4.7074 4.7074 5.5296 5.5296 5.7421 5.7421 9.7102 9.7102 10.1857 10.1857 10.1874 10.1874 11.0525 11.0525 k = 0.1915 0.1106 0.0782 ( 1847 PWs) bands (ev): -33.6863 -33.6863 -14.9453 -14.9453 -14.5786 -14.5786 -14.5553 -14.5553 -5.5233 -5.5233 4.6027 4.6027 5.4874 5.4874 5.7004 5.7004 9.7186 9.7186 10.2301 10.2301 10.2320 10.2320 11.1668 11.1669 k = 0.2021 0.1167 0.0825 ( 1847 PWs) bands (ev): -33.6861 -33.6861 -14.9468 -14.9468 -14.5810 -14.5810 -14.5556 -14.5556 -5.5022 -5.5022 4.4984 4.4984 5.4457 5.4457 5.6588 5.6588 9.7286 9.7286 10.2763 10.2763 10.2784 10.2784 11.2717 11.2718 k = 0.2128 0.1228 0.0869 ( 1850 PWs) bands (ev): -33.6858 -33.6858 -14.9483 -14.9483 -14.5835 -14.5835 -14.5559 -14.5559 -5.4804 -5.4804 4.3949 4.3949 5.4044 5.4044 5.6173 5.6173 9.7402 9.7402 10.3242 10.3242 10.3264 10.3264 11.3701 11.3701 k = 0.2234 0.1290 0.0912 ( 1850 PWs) bands (ev): -33.6856 -33.6856 -14.9499 -14.9499 -14.5861 -14.5861 -14.5562 -14.5562 -5.4582 -5.4582 4.2926 4.2926 5.3638 5.3638 5.5762 5.5762 9.7535 9.7535 10.3737 10.3737 10.3761 10.3761 11.4657 11.4657 k = 0.2340 0.1351 0.0955 ( 1853 PWs) bands (ev): -33.6854 -33.6854 -14.9515 -14.9515 -14.5886 -14.5886 -14.5564 -14.5564 -5.4355 -5.4355 4.1918 4.1918 5.3238 5.3238 5.5357 5.5357 9.7688 9.7688 10.4249 10.4249 10.4274 10.4274 11.5605 11.5605 k = 0.2447 0.1413 0.0999 ( 1847 PWs) bands (ev): -33.6852 -33.6852 -14.9531 -14.9531 -14.5911 -14.5911 -14.5567 -14.5567 -5.4125 -5.4125 4.0927 4.0927 5.2846 5.2846 5.4958 5.4958 9.7860 9.7860 10.4776 10.4776 10.4803 10.4803 11.6551 11.6553 k = 0.2553 0.1474 0.1042 ( 1847 PWs) bands (ev): -33.6849 -33.6849 -14.9547 -14.9547 -14.5936 -14.5936 -14.5570 -14.5570 -5.3893 -5.3893 3.9958 3.9958 5.2463 5.2463 5.4567 5.4567 9.8052 9.8052 10.5317 10.5317 10.5345 10.5345 11.7493 11.7493 k = 0.2660 0.1536 0.1086 ( 1853 PWs) bands (ev): -33.6847 -33.6847 -14.9564 -14.9564 -14.5961 -14.5961 -14.5573 -14.5573 -5.3659 -5.3659 3.9012 3.9012 5.2090 5.2090 5.4185 5.4185 9.8266 9.8266 10.5871 10.5871 10.5899 10.5899 11.8425 11.8427 k = 0.2766 0.1597 0.1129 ( 1853 PWs) bands (ev): -33.6845 -33.6845 -14.9580 -14.9580 -14.5985 -14.5985 -14.5576 -14.5576 -5.3426 -5.3426 3.8092 3.8092 5.1728 5.1728 5.3814 5.3814 9.8501 9.8501 10.6436 10.6436 10.6466 10.6466 11.9334 11.9334 k = 0.2872 0.1658 0.1173 ( 1841 PWs) bands (ev): -33.6842 -33.6842 -14.9596 -14.9596 -14.6008 -14.6008 -14.5578 -14.5578 -5.3193 -5.3193 3.7200 3.7200 5.1378 5.1378 5.3455 5.3455 9.8759 9.8759 10.7012 10.7012 10.7043 10.7043 12.0185 12.0186 k = 0.2979 0.1720 0.1216 ( 1853 PWs) bands (ev): -33.6840 -33.6840 -14.9613 -14.9613 -14.6032 -14.6032 -14.5581 -14.5581 -5.2962 -5.2962 3.6338 3.6338 5.1040 5.1040 5.3108 5.3108 9.9039 9.9039 10.7596 10.7596 10.7628 10.7628 12.0904 12.0905 k = 0.3085 0.1781 0.1259 ( 1853 PWs) bands (ev): -33.6838 -33.6838 -14.9629 -14.9629 -14.6055 -14.6055 -14.5584 -14.5584 -5.2734 -5.2734 3.5507 3.5507 5.0715 5.0715 5.2775 5.2775 9.9341 9.9341 10.8187 10.8187 10.8219 10.8219 12.1401 12.1401 k = 0.3191 0.1843 0.1303 ( 1853 PWs) bands (ev): -33.6836 -33.6836 -14.9645 -14.9645 -14.6077 -14.6077 -14.5587 -14.5587 -5.2509 -5.2509 3.4711 3.4711 5.0404 5.0404 5.2455 5.2455 9.9665 9.9665 10.8782 10.8782 10.8815 10.8815 12.1669 12.1669 k = 0.3298 0.1904 0.1346 ( 1853 PWs) bands (ev): -33.6834 -33.6834 -14.9660 -14.9660 -14.6098 -14.6098 -14.5589 -14.5589 -5.2290 -5.2290 3.3949 3.3949 5.0108 5.0108 5.2151 5.2151 10.0010 10.0010 10.9379 10.9379 10.9413 10.9413 12.1750 12.1750 k = 0.3404 0.1965 0.1390 ( 1853 PWs) bands (ev): -33.6832 -33.6832 -14.9675 -14.9675 -14.6118 -14.6118 -14.5592 -14.5592 -5.2078 -5.2078 3.3225 3.3225 4.9827 4.9827 5.1862 5.1862 10.0376 10.0376 10.9976 10.9976 11.0011 11.0011 12.1680 12.1680 k = 0.3511 0.2027 0.1433 ( 1853 PWs) bands (ev): -33.6830 -33.6830 -14.9690 -14.9690 -14.6137 -14.6137 -14.5594 -14.5594 -5.1872 -5.1872 3.2540 3.2540 4.9561 4.9561 5.1589 5.1589 10.0763 10.0763 11.0568 11.0568 11.0604 11.0604 12.1483 12.1483 k = 0.3617 0.2088 0.1477 ( 1847 PWs) bands (ev): -33.6828 -33.6828 -14.9703 -14.9703 -14.6155 -14.6155 -14.5596 -14.5596 -5.1676 -5.1676 3.1894 3.1894 4.9312 4.9312 5.1333 5.1333 10.1167 10.1167 11.1154 11.1154 11.1190 11.1190 12.1180 12.1180 k = 0.3723 0.2150 0.1520 ( 1844 PWs) bands (ev): -33.6827 -33.6827 -14.9716 -14.9716 -14.6171 -14.6171 -14.5598 -14.5598 -5.1488 -5.1488 3.1291 3.1291 4.9080 4.9080 5.1094 5.1094 10.1589 10.1589 11.1728 11.1728 11.1765 11.1765 12.0789 12.0789 k = 0.3830 0.2211 0.1564 ( 1844 PWs) bands (ev): -33.6825 -33.6825 -14.9728 -14.9728 -14.6187 -14.6187 -14.5600 -14.5600 -5.1311 -5.1311 3.0730 3.0730 4.8865 4.8865 5.0873 5.0873 10.2024 10.2024 11.2287 11.2287 11.2324 11.2324 12.0330 12.0330 k = 0.3936 0.2273 0.1607 ( 1850 PWs) bands (ev): -33.6824 -33.6824 -14.9740 -14.9740 -14.6202 -14.6202 -14.5602 -14.5602 -5.1146 -5.1146 3.0213 3.0213 4.8667 4.8667 5.0669 5.0669 10.2471 10.2471 11.2824 11.2824 11.2863 11.2863 11.9818 11.9818 k = 0.4043 0.2334 0.1650 ( 1844 PWs) bands (ev): -33.6822 -33.6822 -14.9751 -14.9751 -14.6215 -14.6215 -14.5604 -14.5604 -5.0993 -5.0993 2.9742 2.9742 4.8487 4.8487 5.0484 5.0484 10.2925 10.2925 11.3337 11.3337 11.3377 11.3377 11.9273 11.9273 k = 0.4149 0.2395 0.1694 ( 1838 PWs) bands (ev): -33.6821 -33.6821 -14.9760 -14.9760 -14.6227 -14.6227 -14.5605 -14.5605 -5.0854 -5.0854 2.9317 2.9317 4.8325 4.8325 5.0318 5.0318 10.3380 10.3380 11.3819 11.3819 11.3859 11.3859 11.8710 11.8710 k = 0.4255 0.2457 0.1737 ( 1838 PWs) bands (ev): -33.6820 -33.6820 -14.9769 -14.9769 -14.6237 -14.6237 -14.5606 -14.5606 -5.0729 -5.0729 2.8940 2.8940 4.8182 4.8182 5.0171 5.0171 10.3831 10.3831 11.4263 11.4263 11.4305 11.4305 11.8145 11.8145 k = 0.4362 0.2518 0.1781 ( 1838 PWs) bands (ev): -33.6819 -33.6819 -14.9777 -14.9777 -14.6247 -14.6247 -14.5608 -14.5608 -5.0619 -5.0619 2.8611 2.8611 4.8057 4.8057 5.0043 5.0043 10.4269 10.4269 11.4663 11.4663 11.4708 11.4708 11.7596 11.7596 k = 0.4468 0.2580 0.1824 ( 1841 PWs) bands (ev): -33.6818 -33.6818 -14.9783 -14.9783 -14.6255 -14.6255 -14.5609 -14.5609 -5.0525 -5.0525 2.8331 2.8331 4.7951 4.7951 4.9934 4.9934 10.4681 10.4681 11.5012 11.5012 11.5061 11.5061 11.7079 11.7079 k = 0.4574 0.2641 0.1868 ( 1835 PWs) bands (ev): -33.6817 -33.6817 -14.9788 -14.9788 -14.6261 -14.6261 -14.5610 -14.5610 -5.0447 -5.0447 2.8101 2.8101 4.7865 4.7865 4.9845 4.9845 10.5056 10.5056 11.5302 11.5302 11.5361 11.5361 11.6620 11.6620 k = 0.4681 0.2702 0.1911 ( 1835 PWs) bands (ev): -33.6817 -33.6817 -14.9792 -14.9792 -14.6266 -14.6266 -14.5610 -14.5610 -5.0386 -5.0386 2.7922 2.7922 4.7797 4.7797 4.9775 4.9775 10.5376 10.5376 11.5519 11.5519 11.5600 11.5600 11.6244 11.6244 k = 0.4787 0.2764 0.1954 ( 1841 PWs) bands (ev): -33.6816 -33.6816 -14.9796 -14.9796 -14.6270 -14.6270 -14.5611 -14.5611 -5.0342 -5.0342 2.7794 2.7794 4.7749 4.7749 4.9725 4.9725 10.5623 10.5623 11.5622 11.5622 11.5773 11.5773 11.6009 11.6009 k = 0.4894 0.2825 0.1998 ( 1850 PWs) bands (ev): -33.6816 -33.6816 -14.9798 -14.9798 -14.6272 -14.6272 -14.5612 -14.5612 -5.0315 -5.0315 2.7716 2.7716 4.7719 4.7719 4.9695 4.9695 10.5780 10.5780 11.5581 11.5581 11.5878 11.5878 11.5964 11.5964 k = 0.5000 0.2887 0.2041 ( 1850 PWs) bands (ev): -33.6816 -33.6816 -14.9799 -14.9799 -14.6273 -14.6273 -14.5612 -14.5612 -5.0306 -5.0306 2.7691 2.7691 4.7710 4.7710 4.9685 4.9685 10.5834 10.5834 11.5541 11.5541 11.5914 11.5914 11.5973 11.5973 k = 0.5000 0.2887 0.2041 ( 1850 PWs) bands (ev): -33.6816 -33.6816 -14.9799 -14.9799 -14.6273 -14.6273 -14.5612 -14.5612 -5.0306 -5.0306 2.7691 2.7691 4.7710 4.7710 4.9685 4.9685 10.5834 10.5834 11.5541 11.5541 11.5914 11.5914 11.5973 11.5973 k = 0.5038 0.2777 0.2103 ( 1850 PWs) bands (ev): -33.6816 -33.6816 -14.9799 -14.9799 -14.6273 -14.6273 -14.5612 -14.5612 -5.0307 -5.0307 2.7704 2.7704 4.7702 4.7702 4.9677 4.9677 10.5836 10.5836 11.5527 11.5527 11.5923 11.5923 11.5982 11.5982 k = 0.5076 0.2668 0.2165 ( 1841 PWs) bands (ev): -33.6816 -33.6816 -14.9798 -14.9798 -14.6272 -14.6272 -14.5613 -14.5613 -5.0308 -5.0308 2.7744 2.7744 4.7678 4.7678 4.9653 4.9653 10.5842 10.5842 11.5476 11.5476 11.5923 11.5923 11.6050 11.6050 k = 0.5114 0.2559 0.2227 ( 1834 PWs) bands (ev): -33.6816 -33.6816 -14.9798 -14.9798 -14.6271 -14.6271 -14.5616 -14.5616 -5.0310 -5.0310 2.7810 2.7810 4.7638 4.7638 4.9614 4.9614 10.5851 10.5851 11.5374 11.5374 11.5909 11.5909 11.6194 11.6194 k = 0.5152 0.2449 0.2289 ( 1836 PWs) bands (ev): -33.6816 -33.6816 -14.9798 -14.9798 -14.6271 -14.6271 -14.5620 -14.5620 -5.0314 -5.0314 2.7903 2.7903 4.7579 4.7579 4.9564 4.9564 10.5860 10.5860 11.5219 11.5219 11.5890 11.5890 11.6405 11.6405 k = 0.5189 0.2340 0.2351 ( 1835 PWs) bands (ev): -33.6815 -33.6815 -14.9797 -14.9797 -14.6270 -14.6270 -14.5625 -14.5625 -5.0318 -5.0318 2.8023 2.8023 4.7498 4.7498 4.9504 4.9504 10.5869 10.5869 11.5016 11.5016 11.5871 11.5871 11.6679 11.6679 k = 0.5227 0.2231 0.2412 ( 1839 PWs) bands (ev): -33.6815 -33.6815 -14.9797 -14.9797 -14.6269 -14.6269 -14.5631 -14.5631 -5.0323 -5.0323 2.8168 2.8168 4.7394 4.7394 4.9440 4.9440 10.5873 10.5873 11.4773 11.4773 11.5852 11.5852 11.7009 11.7009 k = 0.5265 0.2121 0.2474 ( 1837 PWs) bands (ev): -33.6814 -33.6814 -14.9797 -14.9797 -14.6267 -14.6267 -14.5638 -14.5638 -5.0328 -5.0328 2.8338 2.8338 4.7264 4.7264 4.9374 4.9374 10.5868 10.5868 11.4499 11.4499 11.5833 11.5833 11.7388 11.7388 k = 0.5303 0.2012 0.2536 ( 1839 PWs) bands (ev): -33.6814 -33.6814 -14.9797 -14.9797 -14.6266 -14.6266 -14.5646 -14.5646 -5.0335 -5.0335 2.8534 2.8534 4.7106 4.7106 4.9311 4.9311 10.5848 10.5848 11.4203 11.4203 11.5815 11.5815 11.7811 11.7811 k = 0.5341 0.1903 0.2598 ( 1837 PWs) bands (ev): -33.6813 -33.6813 -14.9796 -14.9796 -14.6264 -14.6264 -14.5654 -14.5654 -5.0342 -5.0342 2.8754 2.8754 4.6920 4.6920 4.9254 4.9254 10.5806 10.5806 11.3898 11.3898 11.5801 11.5801 11.8267 11.8267 k = 0.5379 0.1793 0.2660 ( 1835 PWs) bands (ev): -33.6813 -33.6813 -14.9796 -14.9796 -14.6262 -14.6262 -14.5664 -14.5664 -5.0350 -5.0350 2.8999 2.8999 4.6704 4.6704 4.9204 4.9204 10.5733 10.5733 11.3597 11.3597 11.5788 11.5788 11.8746 11.8746 k = 0.5417 0.1684 0.2722 ( 1832 PWs) bands (ev): -33.6812 -33.6812 -14.9796 -14.9796 -14.6260 -14.6260 -14.5674 -14.5674 -5.0359 -5.0359 2.9267 2.9267 4.6460 4.6460 4.9161 4.9161 10.5618 10.5618 11.3313 11.3313 11.5780 11.5780 11.9238 11.9238 k = 0.5455 0.1575 0.2784 ( 1832 PWs) bands (ev): -33.6811 -33.6811 -14.9796 -14.9796 -14.6257 -14.6257 -14.5685 -14.5685 -5.0369 -5.0369 2.9558 2.9558 4.6191 4.6191 4.9127 4.9127 10.5452 10.5452 11.3061 11.3061 11.5777 11.5777 11.9723 11.9723 k = 0.5492 0.1465 0.2845 ( 1828 PWs) bands (ev): -33.6810 -33.6810 -14.9795 -14.9795 -14.6254 -14.6254 -14.5696 -14.5696 -5.0379 -5.0379 2.9872 2.9872 4.5898 4.5898 4.9101 4.9101 10.5227 10.5227 11.2856 11.2856 11.5781 11.5781 12.0185 12.0185 k = 0.5530 0.1356 0.2907 ( 1826 PWs) bands (ev): -33.6809 -33.6809 -14.9795 -14.9795 -14.6251 -14.6251 -14.5708 -14.5708 -5.0389 -5.0389 3.0207 3.0207 4.5585 4.5585 4.9083 4.9083 10.4934 10.4934 11.2707 11.2707 11.5792 11.5792 12.0600 12.0600 k = 0.5568 0.1247 0.2969 ( 1824 PWs) bands (ev): -33.6809 -33.6809 -14.9795 -14.9795 -14.6248 -14.6248 -14.5721 -14.5721 -5.0400 -5.0400 3.0562 3.0562 4.5253 4.5253 4.9071 4.9071 10.4572 10.4572 11.2621 11.2621 11.5812 11.5812 12.0943 12.0943 k = 0.5606 0.1137 0.3031 ( 1822 PWs) bands (ev): -33.6808 -33.6808 -14.9795 -14.9795 -14.6245 -14.6245 -14.5734 -14.5734 -5.0412 -5.0412 3.0937 3.0937 4.4907 4.4907 4.9064 4.9064 10.4144 10.4144 11.2600 11.2600 11.5840 11.5840 12.1192 12.1192 k = 0.5644 0.1028 0.3093 ( 1828 PWs) bands (ev): -33.6807 -33.6807 -14.9795 -14.9795 -14.6242 -14.6242 -14.5747 -14.5747 -5.0424 -5.0424 3.1331 3.1331 4.4547 4.4547 4.9064 4.9064 10.3654 10.3654 11.2642 11.2642 11.5878 11.5878 12.1329 12.1329 k = 0.5682 0.0919 0.3155 ( 1830 PWs) bands (ev): -33.6806 -33.6806 -14.9796 -14.9796 -14.6238 -14.6238 -14.5760 -14.5760 -5.0437 -5.0437 3.1743 3.1743 4.4178 4.4178 4.9068 4.9068 10.3111 10.3111 11.2743 11.2743 11.5927 11.5927 12.1351 12.1351 k = 0.5720 0.0809 0.3217 ( 1832 PWs) bands (ev): -33.6805 -33.6805 -14.9796 -14.9796 -14.6234 -14.6234 -14.5774 -14.5774 -5.0450 -5.0450 3.2171 3.2171 4.3802 4.3802 4.9077 4.9077 10.2524 10.2524 11.2896 11.2896 11.5987 11.5987 12.1266 12.1266 k = 0.5758 0.0700 0.3278 ( 1832 PWs) bands (ev): -33.6804 -33.6804 -14.9797 -14.9797 -14.6230 -14.6230 -14.5787 -14.5787 -5.0464 -5.0464 3.2614 3.2614 4.3420 4.3420 4.9091 4.9091 10.1904 10.1904 11.3095 11.3095 11.6058 11.6058 12.1094 12.1094 k = 0.5795 0.0590 0.3340 ( 1828 PWs) bands (ev): -33.6803 -33.6803 -14.9797 -14.9797 -14.6226 -14.6226 -14.5800 -14.5800 -5.0478 -5.0478 3.3071 3.3071 4.3036 4.3036 4.9108 4.9108 10.1258 10.1258 11.3333 11.3333 11.6142 11.6142 12.0855 12.0855 k = 0.5833 0.0481 0.3402 ( 1826 PWs) bands (ev): -33.6802 -33.6802 -14.9798 -14.9798 -14.6222 -14.6222 -14.5813 -14.5813 -5.0493 -5.0493 3.3540 3.3540 4.2651 4.2651 4.9130 4.9130 10.0593 10.0593 11.3605 11.3605 11.6237 11.6237 12.0570 12.0570 k = 0.5871 0.0372 0.3464 ( 1829 PWs) bands (ev): -33.6802 -33.6802 -14.9799 -14.9799 -14.6218 -14.6218 -14.5825 -14.5825 -5.0509 -5.0509 3.4020 3.4020 4.2269 4.2269 4.9156 4.9156 9.9917 9.9917 11.3906 11.3906 11.6344 11.6344 12.0257 12.0257 k = 0.5909 0.0262 0.3526 ( 1831 PWs) bands (ev): -33.6801 -33.6801 -14.9799 -14.9799 -14.6215 -14.6215 -14.5837 -14.5837 -5.0525 -5.0525 3.4507 3.4507 4.1891 4.1891 4.9185 4.9185 9.9235 9.9235 11.4231 11.4231 11.6462 11.6463 11.9931 11.9931 k = 0.5947 0.0153 0.3588 ( 1832 PWs) bands (ev): -33.6800 -33.6800 -14.9800 -14.9800 -14.6211 -14.6211 -14.5848 -14.5848 -5.0542 -5.0542 3.5000 3.5000 4.1521 4.1521 4.9219 4.9219 9.8552 9.8552 11.4578 11.4578 11.6592 11.6592 11.9604 11.9604 k = 0.5985 0.0044 0.3649 ( 1834 PWs) bands (ev): -33.6799 -33.6799 -14.9801 -14.9801 -14.6207 -14.6207 -14.5859 -14.5859 -5.0559 -5.0559 3.5493 3.5493 4.1163 4.1163 4.9257 4.9257 9.7871 9.7871 11.4941 11.4941 11.6733 11.6733 11.9284 11.9284 k = 0.6023-0.0066 0.3711 ( 1830 PWs) bands (ev): -33.6799 -33.6799 -14.9802 -14.9802 -14.6204 -14.6204 -14.5868 -14.5868 -5.0578 -5.0578 3.5982 3.5982 4.0824 4.0824 4.9299 4.9299 9.7197 9.7197 11.5319 11.5319 11.6885 11.6885 11.8981 11.8981 k = 0.6061-0.0175 0.3773 ( 1829 PWs) bands (ev): -33.6798 -33.6798 -14.9803 -14.9803 -14.6200 -14.6200 -14.5876 -14.5876 -5.0598 -5.0598 3.6458 3.6458 4.0512 4.0512 4.9345 4.9345 9.6532 9.6532 11.5707 11.5707 11.7046 11.7046 11.8699 11.8699 k = 0.6098-0.0284 0.3835 ( 1828 PWs) bands (ev): -33.6797 -33.6797 -14.9803 -14.9803 -14.6197 -14.6197 -14.5884 -14.5884 -5.0619 -5.0619 3.6902 3.6902 4.0244 4.0244 4.9395 4.9395 9.5877 9.5877 11.6102 11.6102 11.7215 11.7215 11.8447 11.8447 k = 0.6136-0.0394 0.3897 ( 1830 PWs) bands (ev): -33.6797 -33.6797 -14.9804 -14.9804 -14.6195 -14.6195 -14.5890 -14.5890 -5.0641 -5.0641 3.7288 3.7288 4.0049 4.0049 4.9451 4.9451 9.5236 9.5236 11.6500 11.6500 11.7393 11.7393 11.8230 11.8230 k = 0.6174-0.0503 0.3959 ( 1832 PWs) bands (ev): -33.6797 -33.6797 -14.9805 -14.9805 -14.6193 -14.6193 -14.5895 -14.5895 -5.0665 -5.0665 3.7566 3.7566 3.9975 3.9975 4.9511 4.9511 9.4609 9.4609 11.6891 11.6891 11.7576 11.7576 11.8059 11.8059 k = 0.6212-0.0612 0.4021 ( 1832 PWs) bands (ev): -33.6796 -33.6796 -14.9805 -14.9805 -14.6191 -14.6191 -14.5899 -14.5899 -5.0690 -5.0690 3.7689 3.7689 4.0070 4.0070 4.9576 4.9576 9.3998 9.3998 11.7249 11.7249 11.7765 11.7765 11.7963 11.7963 k = 0.6250-0.0722 0.4082 ( 1838 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6190 -14.6190 -14.5901 -14.5901 -5.0717 -5.0717 3.7656 3.7656 4.0333 4.0333 4.9646 4.9646 9.3404 9.3404 11.7480 11.7480 11.7955 11.7955 11.8038 11.8038 k = 0.6250-0.0722 0.4082 ( 1838 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6190 -14.6190 -14.5901 -14.5901 -5.0717 -5.0717 3.7656 3.7656 4.0333 4.0333 4.9646 4.9646 9.3404 9.3404 11.7480 11.7480 11.7955 11.7956 11.8038 11.8038 k = 0.6184-0.0684 0.4190 ( 1836 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6190 -14.6190 -14.5902 -14.5902 -5.0717 -5.0717 3.7664 3.7664 4.0340 4.0340 4.9617 4.9617 9.3447 9.3447 11.7406 11.7406 11.7599 11.7599 11.8404 11.8404 k = 0.6118-0.0646 0.4297 ( 1834 PWs) bands (ev): -33.6796 -33.6796 -14.9805 -14.9805 -14.6188 -14.6188 -14.5903 -14.5903 -5.0714 -5.0714 3.7685 3.7685 4.0361 4.0361 4.9528 4.9528 9.3577 9.3577 11.7024 11.7024 11.7410 11.7410 11.8779 11.8779 k = 0.6053-0.0608 0.4405 ( 1834 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6187 -14.6187 -14.5906 -14.5906 -5.0711 -5.0711 3.7722 3.7722 4.0394 4.0394 4.9383 4.9383 9.3792 9.3792 11.6519 11.6519 11.7240 11.7240 11.9122 11.9122 k = 0.5987-0.0570 0.4512 ( 1830 PWs) bands (ev): -33.6796 -33.6796 -14.9805 -14.9805 -14.6185 -14.6185 -14.5909 -14.5909 -5.0705 -5.0705 3.7772 3.7772 4.0441 4.0441 4.9183 4.9183 9.4089 9.4089 11.5972 11.5972 11.7004 11.7004 11.9407 11.9411 k = 0.5921-0.0532 0.4620 ( 1832 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6182 -14.6182 -14.5913 -14.5913 -5.0699 -5.0699 3.7837 3.7837 4.0500 4.0500 4.8933 4.8933 9.4464 9.4464 11.5390 11.5390 11.6701 11.6701 11.9221 11.9222 k = 0.5855-0.0494 0.4727 ( 1833 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6179 -14.6179 -14.5918 -14.5918 -5.0691 -5.0691 3.7916 3.7916 4.0572 4.0572 4.8636 4.8636 9.4913 9.4913 11.4776 11.4776 11.6347 11.6347 11.9043 11.9043 k = 0.5789-0.0456 0.4835 ( 1831 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6175 -14.6175 -14.5924 -14.5924 -5.0683 -5.0683 3.8009 3.8009 4.0654 4.0654 4.8299 4.8299 9.5430 9.5430 11.4131 11.4131 11.5962 11.5962 11.8900 11.8900 k = 0.5724-0.0418 0.4942 ( 1831 PWs) bands (ev): -33.6795 -33.6795 -14.9806 -14.9806 -14.6170 -14.6170 -14.5931 -14.5931 -5.0673 -5.0673 3.8116 3.8116 4.0748 4.0748 4.7928 4.7928 9.6009 9.6009 11.3457 11.3457 11.5568 11.5568 11.8783 11.8783 k = 0.5658-0.0380 0.5049 ( 1833 PWs) bands (ev): -33.6795 -33.6795 -14.9806 -14.9806 -14.6166 -14.6166 -14.5938 -14.5938 -5.0663 -5.0663 3.8235 3.8235 4.0850 4.0850 4.7527 4.7527 9.6646 9.6646 11.2756 11.2756 11.5181 11.5181 11.8685 11.8685 k = 0.5592-0.0342 0.5157 ( 1834 PWs) bands (ev): -33.6795 -33.6795 -14.9807 -14.9807 -14.6161 -14.6161 -14.5945 -14.5945 -5.0653 -5.0653 3.8366 3.8366 4.0959 4.0959 4.7106 4.7106 9.7332 9.7332 11.2030 11.2030 11.4813 11.4813 11.8599 11.8599 k = 0.5526-0.0304 0.5264 ( 1834 PWs) bands (ev): -33.6795 -33.6795 -14.9807 -14.9807 -14.6155 -14.6155 -14.5953 -14.5953 -5.0642 -5.0642 3.8510 3.8510 4.1074 4.1074 4.6671 4.6671 9.8063 9.8063 11.1281 11.1281 11.4474 11.4474 11.8521 11.8521 k = 0.5461-0.0266 0.5372 ( 1834 PWs) bands (ev): -33.6795 -33.6795 -14.9807 -14.9807 -14.6150 -14.6150 -14.5961 -14.5961 -5.0631 -5.0631 3.8663 3.8663 4.1190 4.1190 4.6231 4.6231 9.8831 9.8831 11.0512 11.0512 11.4168 11.4168 11.8449 11.8449 k = 0.5395-0.0228 0.5479 ( 1832 PWs) bands (ev): -33.6795 -33.6795 -14.9807 -14.9807 -14.6144 -14.6144 -14.5969 -14.5969 -5.0621 -5.0621 3.8825 3.8825 4.1303 4.1303 4.5798 4.5798 9.9631 9.9631 10.9724 10.9725 11.3901 11.3901 11.8382 11.8382 k = 0.5329-0.0190 0.5587 ( 1834 PWs) bands (ev): -33.6795 -33.6795 -14.9808 -14.9808 -14.6139 -14.6139 -14.5976 -14.5976 -5.0612 -5.0612 3.8993 3.8993 4.1406 4.1406 4.5384 4.5384 10.0455 10.0455 10.8921 10.8921 11.3675 11.3675 11.8319 11.8319 k = 0.5263-0.0152 0.5694 ( 1832 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6134 -14.6134 -14.5983 -14.5983 -5.0603 -5.0603 3.9162 3.9162 4.1491 4.1491 4.5006 4.5006 10.1297 10.1297 10.8105 10.8105 11.3491 11.3491 11.8262 11.8262 k = 0.5197-0.0114 0.5801 ( 1832 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6129 -14.6129 -14.5989 -14.5989 -5.0596 -5.0596 3.9326 3.9326 4.1548 4.1548 4.4685 4.4685 10.2150 10.2150 10.7279 10.7279 11.3351 11.3351 11.8212 11.8212 k = 0.5132-0.0076 0.5909 ( 1834 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6126 -14.6126 -14.5994 -14.5994 -5.0590 -5.0590 3.9473 3.9473 4.1569 4.1569 4.4443 4.4443 10.3006 10.3006 10.6447 10.6447 11.3253 11.3253 11.8170 11.8170 k = 0.5066-0.0038 0.6016 ( 1834 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6124 -14.6124 -14.5997 -14.5997 -5.0587 -5.0587 3.9582 3.9582 4.1559 4.1559 4.4296 4.4296 10.3852 10.3852 10.5618 10.5618 11.3197 11.3197 11.8142 11.8142 k = 0.5000 0.0000 0.6124 ( 1856 PWs) bands (ev): -33.6794 -33.6794 -14.9810 -14.9810 -14.6124 -14.6124 -14.5999 -14.5999 -5.0585 -5.0585 3.9626 3.9626 4.1546 4.1546 4.4249 4.4249 10.4504 10.4504 10.4970 10.4970 11.3179 11.3179 11.8130 11.8131 k = 0.5000 0.0000 0.6124 ( 1856 PWs) bands (ev): -33.6794 -33.6794 -14.9810 -14.9810 -14.6124 -14.6124 -14.5999 -14.5999 -5.0585 -5.0585 3.9626 3.9626 4.1546 4.1546 4.4249 4.4249 10.4504 10.4504 10.4970 10.4970 11.3179 11.3179 11.8130 11.8130 k = 0.5000 0.0076 0.6016 ( 1834 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6124 -14.6124 -14.5997 -14.5997 -5.0585 -5.0585 3.9596 3.9596 4.1512 4.1512 4.4310 4.4310 10.4507 10.4507 10.4972 10.4972 11.3223 11.3223 11.8144 11.8144 k = 0.5000 0.0152 0.5909 ( 1832 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6126 -14.6126 -14.5993 -14.5993 -5.0583 -5.0583 3.9502 3.9502 4.1431 4.1431 4.4479 4.4479 10.4514 10.4514 10.4974 10.4974 11.3353 11.3353 11.8180 11.8180 k = 0.5000 0.0228 0.5801 ( 1832 PWs) bands (ev): -33.6794 -33.6794 -14.9808 -14.9808 -14.6131 -14.6131 -14.5986 -14.5986 -5.0581 -5.0581 3.9332 3.9332 4.1344 4.1344 4.4723 4.4723 10.4527 10.4527 10.4980 10.4980 11.3567 11.3567 11.8240 11.8240 k = 0.5000 0.0304 0.5694 ( 1828 PWs) bands (ev): -33.6795 -33.6795 -14.9807 -14.9807 -14.6136 -14.6136 -14.5978 -14.5978 -5.0578 -5.0578 3.9082 3.9082 4.1290 4.1290 4.5010 4.5010 10.4547 10.4547 10.4991 10.4991 11.3858 11.3858 11.8322 11.8323 k = 0.5000 0.0380 0.5587 ( 1832 PWs) bands (ev): -33.6795 -33.6795 -14.9807 -14.9807 -14.6143 -14.6143 -14.5969 -14.5969 -5.0573 -5.0573 3.8757 3.8757 4.1284 4.1284 4.5320 4.5320 10.4578 10.4578 10.5010 10.5010 11.4219 11.4219 11.8428 11.8428 k = 0.5000 0.0456 0.5479 ( 1830 PWs) bands (ev): -33.6795 -33.6795 -14.9806 -14.9806 -14.6150 -14.6150 -14.5958 -14.5958 -5.0568 -5.0568 3.8373 3.8373 4.1326 4.1326 4.5637 4.5637 10.4621 10.4621 10.5040 10.5040 11.4642 11.4642 11.8554 11.8554 k = 0.5000 0.0532 0.5372 ( 1832 PWs) bands (ev): -33.6796 -33.6796 -14.9805 -14.9805 -14.6157 -14.6157 -14.5947 -14.5947 -5.0562 -5.0562 3.7945 3.7945 4.1410 4.1410 4.5952 4.5952 10.4676 10.4676 10.5086 10.5086 11.5119 11.5119 11.8700 11.8700 k = 0.5000 0.0608 0.5264 ( 1830 PWs) bands (ev): -33.6796 -33.6796 -14.9804 -14.9804 -14.6164 -14.6164 -14.5934 -14.5934 -5.0555 -5.0555 3.7487 3.7487 4.1530 4.1530 4.6257 4.6257 10.4743 10.4743 10.5152 10.5152 11.5639 11.5639 11.8866 11.8866 k = 0.5000 0.0684 0.5157 ( 1828 PWs) bands (ev): -33.6797 -33.6797 -14.9803 -14.9803 -14.6171 -14.6171 -14.5921 -14.5921 -5.0548 -5.0548 3.7009 3.7009 4.1679 4.1679 4.6550 4.6550 10.4817 10.4817 10.5248 10.5248 11.6191 11.6192 11.9048 11.9048 k = 0.5000 0.0760 0.5049 ( 1828 PWs) bands (ev): -33.6798 -33.6798 -14.9803 -14.9803 -14.6178 -14.6178 -14.5908 -14.5908 -5.0540 -5.0540 3.6519 3.6519 4.1854 4.1854 4.6828 4.6828 10.4891 10.4891 10.5380 10.5380 11.6759 11.6759 11.9244 11.9244 k = 0.5000 0.0836 0.4942 ( 1832 PWs) bands (ev): -33.6798 -33.6798 -14.9802 -14.9802 -14.6185 -14.6185 -14.5895 -14.5895 -5.0531 -5.0531 3.6022 3.6022 4.2051 4.2051 4.7088 4.7088 10.4962 10.4962 10.5555 10.5555 11.7317 11.7317 11.9451 11.9451 k = 0.5000 0.0912 0.4835 ( 1828 PWs) bands (ev): -33.6799 -33.6799 -14.9801 -14.9801 -14.6192 -14.6192 -14.5880 -14.5880 -5.0521 -5.0521 3.5523 3.5523 4.2269 4.2269 4.7330 4.7330 10.5030 10.5030 10.5774 10.5774 11.7826 11.7826 11.9667 11.9667 k = 0.5000 0.0988 0.4727 ( 1828 PWs) bands (ev): -33.6800 -33.6800 -14.9800 -14.9800 -14.6198 -14.6198 -14.5866 -14.5866 -5.0511 -5.0511 3.5025 3.5025 4.2505 4.2505 4.7552 4.7552 10.5096 10.5096 10.6035 10.6035 11.8221 11.8221 11.9886 11.9886 k = 0.5000 0.1064 0.4620 ( 1828 PWs) bands (ev): -33.6801 -33.6801 -14.9799 -14.9799 -14.6205 -14.6205 -14.5851 -14.5851 -5.0501 -5.0501 3.4530 3.4530 4.2756 4.2756 4.7756 4.7756 10.5160 10.5160 10.6338 10.6338 11.8447 11.8447 12.0103 12.0103 k = 0.5000 0.1140 0.4512 ( 1828 PWs) bands (ev): -33.6801 -33.6801 -14.9798 -14.9798 -14.6211 -14.6211 -14.5837 -14.5837 -5.0490 -5.0490 3.4042 3.4042 4.3022 4.3022 4.7940 4.7940 10.5225 10.5225 10.6678 10.6678 11.8508 11.8508 12.0310 12.0310 k = 0.5000 0.1215 0.4405 ( 1826 PWs) bands (ev): -33.6802 -33.6802 -14.9797 -14.9797 -14.6216 -14.6216 -14.5822 -14.5822 -5.0479 -5.0479 3.3562 3.3562 4.3299 4.3299 4.8107 4.8107 10.5290 10.5290 10.7054 10.7054 11.8460 11.8460 12.0500 12.0500 k = 0.5000 0.1291 0.4297 ( 1826 PWs) bands (ev): -33.6803 -33.6803 -14.9797 -14.9797 -14.6221 -14.6221 -14.5807 -14.5807 -5.0467 -5.0467 3.3092 3.3092 4.3587 4.3587 4.8256 4.8256 10.5354 10.5354 10.7463 10.7463 11.8348 11.8348 12.0664 12.0664 k = 0.5000 0.1367 0.4190 ( 1826 PWs) bands (ev): -33.6804 -33.6804 -14.9796 -14.9796 -14.6226 -14.6226 -14.5793 -14.5793 -5.0456 -5.0456 3.2634 3.2634 4.3883 4.3883 4.8389 4.8389 10.5418 10.5418 10.7902 10.7902 11.8202 11.8202 12.0789 12.0789 k = 0.5000 0.1443 0.4082 ( 1826 PWs) bands (ev): -33.6805 -33.6805 -14.9796 -14.9796 -14.6231 -14.6231 -14.5778 -14.5778 -5.0444 -5.0444 3.2190 3.2190 4.4185 4.4185 4.8506 4.8506 10.5481 10.5481 10.8367 10.8367 11.8038 11.8038 12.0863 12.0863 k = 0.5000 0.1519 0.3975 ( 1826 PWs) bands (ev): -33.6806 -33.6806 -14.9795 -14.9795 -14.6236 -14.6236 -14.5764 -14.5764 -5.0433 -5.0433 3.1761 3.1761 4.4491 4.4491 4.8610 4.8610 10.5542 10.5542 10.8855 10.8855 11.7863 11.7863 12.0872 12.0872 k = 0.5000 0.1595 0.3868 ( 1828 PWs) bands (ev): -33.6807 -33.6807 -14.9795 -14.9795 -14.6240 -14.6240 -14.5750 -14.5750 -5.0421 -5.0421 3.1348 3.1348 4.4797 4.4797 4.8703 4.8703 10.5600 10.5600 10.9361 10.9361 11.7685 11.7685 12.0805 12.0805 k = 0.5000 0.1671 0.3760 ( 1826 PWs) bands (ev): -33.6808 -33.6808 -14.9795 -14.9795 -14.6244 -14.6244 -14.5736 -14.5736 -5.0410 -5.0410 3.0953 3.0953 4.5102 4.5102 4.8785 4.8785 10.5655 10.5655 10.9881 10.9881 11.7506 11.7506 12.0654 12.0654 k = 0.5000 0.1747 0.3653 ( 1830 PWs) bands (ev): -33.6809 -33.6809 -14.9795 -14.9795 -14.6248 -14.6248 -14.5723 -14.5723 -5.0399 -5.0399 3.0576 3.0576 4.5403 4.5403 4.8858 4.8858 10.5706 10.5706 11.0410 11.0410 11.7328 11.7329 12.0419 12.0419 k = 0.5000 0.1823 0.3545 ( 1830 PWs) bands (ev): -33.6809 -33.6809 -14.9795 -14.9795 -14.6251 -14.6251 -14.5710 -14.5710 -5.0388 -5.0388 3.0219 3.0219 4.5695 4.5695 4.8926 4.8926 10.5752 10.5752 11.0942 11.0942 11.7156 11.7156 12.0109 12.0109 k = 0.5000 0.1899 0.3438 ( 1830 PWs) bands (ev): -33.6810 -33.6810 -14.9795 -14.9795 -14.6254 -14.6254 -14.5697 -14.5697 -5.0378 -5.0378 2.9883 2.9883 4.5977 4.5977 4.8989 4.8989 10.5792 10.5792 11.1472 11.1472 11.6991 11.6991 11.9738 11.9738 k = 0.5000 0.1975 0.3330 ( 1838 PWs) bands (ev): -33.6811 -33.6811 -14.9796 -14.9796 -14.6257 -14.6257 -14.5686 -14.5686 -5.0368 -5.0368 2.9568 2.9568 4.6245 4.6245 4.9049 4.9049 10.5825 10.5825 11.1995 11.1995 11.6832 11.6832 11.9324 11.9324 k = 0.5000 0.2051 0.3223 ( 1838 PWs) bands (ev): -33.6812 -33.6812 -14.9796 -14.9796 -14.6260 -14.6260 -14.5675 -14.5675 -5.0359 -5.0359 2.9275 2.9275 4.6495 4.6495 4.9109 4.9109 10.5851 10.5851 11.2504 11.2504 11.6683 11.6683 11.8887 11.8887 k = 0.5000 0.2127 0.3116 ( 1842 PWs) bands (ev): -33.6813 -33.6813 -14.9796 -14.9796 -14.6262 -14.6262 -14.5664 -14.5664 -5.0350 -5.0350 2.9006 2.9006 4.6724 4.6724 4.9171 4.9171 10.5870 10.5870 11.2993 11.2993 11.6543 11.6543 11.8444 11.8444 k = 0.5000 0.2203 0.3008 ( 1842 PWs) bands (ev): -33.6813 -33.6813 -14.9797 -14.9797 -14.6264 -14.6264 -14.5655 -14.5655 -5.0342 -5.0342 2.8760 2.8760 4.6930 4.6930 4.9234 4.9234 10.5882 10.5882 11.3456 11.3456 11.6416 11.6416 11.8010 11.8010 k = 0.5000 0.2279 0.2901 ( 1842 PWs) bands (ev): -33.6814 -33.6814 -14.9797 -14.9797 -14.6266 -14.6266 -14.5646 -14.5646 -5.0335 -5.0335 2.8538 2.8538 4.7111 4.7111 4.9300 4.9300 10.5887 10.5887 11.3887 11.3887 11.6300 11.6300 11.7599 11.7599 k = 0.5000 0.2355 0.2793 ( 1842 PWs) bands (ev): -33.6814 -33.6814 -14.9797 -14.9797 -14.6268 -14.6268 -14.5638 -14.5638 -5.0329 -5.0329 2.8342 2.8342 4.7265 4.7265 4.9368 4.9368 10.5886 10.5886 11.4282 11.4282 11.6198 11.6198 11.7221 11.7221 k = 0.5000 0.2431 0.2686 ( 1838 PWs) bands (ev): -33.6815 -33.6815 -14.9797 -14.9797 -14.6269 -14.6269 -14.5631 -14.5631 -5.0323 -5.0323 2.8170 2.8170 4.7394 4.7394 4.9437 4.9437 10.5881 10.5881 11.4632 11.4632 11.6110 11.6110 11.6884 11.6884 k = 0.5000 0.2507 0.2578 ( 1834 PWs) bands (ev): -33.6815 -33.6815 -14.9797 -14.9797 -14.6270 -14.6270 -14.5625 -14.5625 -5.0318 -5.0318 2.8024 2.8024 4.7497 4.7497 4.9503 4.9503 10.5872 10.5872 11.4934 11.4934 11.6037 11.6037 11.6594 11.6594 k = 0.5000 0.2583 0.2471 ( 1834 PWs) bands (ev): -33.6815 -33.6815 -14.9798 -14.9798 -14.6271 -14.6271 -14.5620 -14.5620 -5.0314 -5.0314 2.7905 2.7905 4.7578 4.7578 4.9563 4.9563 10.5861 10.5861 11.5178 11.5178 11.5982 11.5982 11.6354 11.6354 k = 0.5000 0.2659 0.2364 ( 1834 PWs) bands (ev): -33.6816 -33.6816 -14.9798 -14.9798 -14.6271 -14.6271 -14.5616 -14.5616 -5.0310 -5.0310 2.7811 2.7811 4.7638 4.7638 4.9614 4.9614 10.5851 10.5851 11.5360 11.5360 11.5947 11.5947 11.6170 11.6170 k = 0.5000 0.2735 0.2256 ( 1840 PWs) bands (ev): -33.6816 -33.6816 -14.9798 -14.9798 -14.6272 -14.6272 -14.5613 -14.5613 -5.0308 -5.0308 2.7744 2.7744 4.7678 4.7678 4.9653 4.9653 10.5842 10.5842 11.5474 11.5474 11.5933 11.5933 11.6044 11.6044 k = 0.5000 0.2811 0.2149 ( 1850 PWs) bands (ev): -33.6816 -33.6816 -14.9799 -14.9799 -14.6273 -14.6273 -14.5612 -14.5612 -5.0307 -5.0307 2.7704 2.7704 4.7702 4.7702 4.9677 4.9677 10.5836 10.5836 11.5527 11.5527 11.5923 11.5923 11.5982 11.5982 k = 0.5000 0.2887 0.2041 ( 1850 PWs) bands (ev): -33.6816 -33.6816 -14.9799 -14.9799 -14.6273 -14.6273 -14.5612 -14.5612 -5.0306 -5.0306 2.7691 2.7691 4.7710 4.7710 4.9685 4.9685 10.5834 10.5834 11.5541 11.5541 11.5914 11.5914 11.5973 11.5973 k = 0.5000 0.2887 0.2041 ( 1850 PWs) bands (ev): -33.6816 -33.6816 -14.9799 -14.9799 -14.6273 -14.6273 -14.5612 -14.5612 -5.0306 -5.0306 2.7691 2.7691 4.7710 4.7710 4.9685 4.9685 10.5834 10.5834 11.5541 11.5541 11.5914 11.5914 11.5973 11.5973 k = 0.4962 0.2865 0.2165 ( 1850 PWs) bands (ev): -33.6816 -33.6816 -14.9799 -14.9799 -14.6273 -14.6273 -14.5612 -14.5612 -5.0307 -5.0307 2.7704 2.7704 4.7702 4.7702 4.9677 4.9677 10.5836 10.5836 11.5527 11.5527 11.5923 11.5923 11.5982 11.5982 k = 0.4924 0.2843 0.2289 ( 1841 PWs) bands (ev): -33.6816 -33.6816 -14.9798 -14.9798 -14.6272 -14.6272 -14.5613 -14.5613 -5.0308 -5.0308 2.7744 2.7744 4.7678 4.7678 4.9653 4.9653 10.5842 10.5842 11.5476 11.5476 11.5923 11.5923 11.6050 11.6050 k = 0.4886 0.2821 0.2412 ( 1834 PWs) bands (ev): -33.6816 -33.6816 -14.9798 -14.9798 -14.6271 -14.6271 -14.5616 -14.5616 -5.0310 -5.0310 2.7810 2.7810 4.7638 4.7638 4.9614 4.9614 10.5851 10.5851 11.5374 11.5374 11.5909 11.5909 11.6194 11.6194 k = 0.4848 0.2799 0.2536 ( 1836 PWs) bands (ev): -33.6816 -33.6816 -14.9798 -14.9798 -14.6271 -14.6271 -14.5620 -14.5620 -5.0314 -5.0314 2.7903 2.7903 4.7579 4.7579 4.9564 4.9564 10.5860 10.5860 11.5219 11.5219 11.5890 11.5890 11.6405 11.6405 k = 0.4811 0.2777 0.2660 ( 1835 PWs) bands (ev): -33.6815 -33.6815 -14.9797 -14.9797 -14.6270 -14.6270 -14.5625 -14.5625 -5.0318 -5.0318 2.8023 2.8023 4.7498 4.7498 4.9504 4.9504 10.5869 10.5869 11.5016 11.5016 11.5871 11.5871 11.6679 11.6679 k = 0.4773 0.2756 0.2784 ( 1839 PWs) bands (ev): -33.6815 -33.6815 -14.9797 -14.9797 -14.6269 -14.6269 -14.5631 -14.5631 -5.0323 -5.0323 2.8168 2.8168 4.7394 4.7394 4.9440 4.9440 10.5873 10.5873 11.4773 11.4773 11.5852 11.5852 11.7009 11.7009 k = 0.4735 0.2734 0.2907 ( 1837 PWs) bands (ev): -33.6814 -33.6814 -14.9797 -14.9797 -14.6267 -14.6267 -14.5638 -14.5638 -5.0328 -5.0328 2.8338 2.8338 4.7264 4.7264 4.9374 4.9374 10.5868 10.5868 11.4499 11.4499 11.5833 11.5833 11.7388 11.7388 k = 0.4697 0.2712 0.3031 ( 1839 PWs) bands (ev): -33.6814 -33.6814 -14.9797 -14.9797 -14.6266 -14.6266 -14.5646 -14.5646 -5.0335 -5.0335 2.8534 2.8534 4.7106 4.7106 4.9312 4.9312 10.5848 10.5848 11.4203 11.4203 11.5815 11.5815 11.7811 11.7811 k = 0.4659 0.2690 0.3155 ( 1837 PWs) bands (ev): -33.6813 -33.6813 -14.9796 -14.9796 -14.6264 -14.6264 -14.5654 -14.5654 -5.0342 -5.0342 2.8754 2.8754 4.6920 4.6920 4.9254 4.9254 10.5806 10.5806 11.3898 11.3898 11.5801 11.5801 11.8267 11.8267 k = 0.4621 0.2668 0.3278 ( 1835 PWs) bands (ev): -33.6813 -33.6813 -14.9796 -14.9796 -14.6262 -14.6262 -14.5664 -14.5664 -5.0350 -5.0350 2.8999 2.8999 4.6704 4.6704 4.9204 4.9204 10.5733 10.5733 11.3597 11.3597 11.5788 11.5788 11.8746 11.8746 k = 0.4583 0.2646 0.3402 ( 1832 PWs) bands (ev): -33.6812 -33.6812 -14.9796 -14.9796 -14.6260 -14.6260 -14.5674 -14.5674 -5.0359 -5.0359 2.9267 2.9267 4.6460 4.6460 4.9161 4.9161 10.5618 10.5618 11.3313 11.3313 11.5780 11.5780 11.9238 11.9238 k = 0.4545 0.2624 0.3526 ( 1832 PWs) bands (ev): -33.6811 -33.6811 -14.9796 -14.9796 -14.6257 -14.6257 -14.5685 -14.5685 -5.0369 -5.0369 2.9558 2.9558 4.6191 4.6191 4.9127 4.9127 10.5452 10.5452 11.3061 11.3061 11.5777 11.5777 11.9723 11.9723 k = 0.4508 0.2602 0.3649 ( 1828 PWs) bands (ev): -33.6810 -33.6810 -14.9795 -14.9795 -14.6254 -14.6254 -14.5696 -14.5696 -5.0379 -5.0379 2.9872 2.9872 4.5898 4.5898 4.9101 4.9101 10.5227 10.5227 11.2856 11.2856 11.5781 11.5781 12.0185 12.0185 k = 0.4470 0.2581 0.3773 ( 1826 PWs) bands (ev): -33.6809 -33.6809 -14.9795 -14.9795 -14.6251 -14.6251 -14.5708 -14.5708 -5.0389 -5.0389 3.0207 3.0207 4.5585 4.5585 4.9083 4.9083 10.4934 10.4934 11.2707 11.2707 11.5792 11.5792 12.0600 12.0600 k = 0.4432 0.2559 0.3897 ( 1824 PWs) bands (ev): -33.6809 -33.6809 -14.9795 -14.9795 -14.6248 -14.6248 -14.5721 -14.5721 -5.0400 -5.0400 3.0562 3.0562 4.5253 4.5253 4.9071 4.9071 10.4572 10.4572 11.2621 11.2621 11.5812 11.5812 12.0943 12.0943 k = 0.4394 0.2537 0.4021 ( 1822 PWs) bands (ev): -33.6808 -33.6808 -14.9795 -14.9795 -14.6245 -14.6245 -14.5734 -14.5734 -5.0412 -5.0412 3.0937 3.0937 4.4907 4.4907 4.9064 4.9064 10.4144 10.4144 11.2600 11.2600 11.5840 11.5840 12.1192 12.1192 k = 0.4356 0.2515 0.4144 ( 1828 PWs) bands (ev): -33.6807 -33.6807 -14.9795 -14.9795 -14.6242 -14.6242 -14.5747 -14.5747 -5.0424 -5.0424 3.1331 3.1331 4.4547 4.4547 4.9064 4.9064 10.3654 10.3654 11.2642 11.2642 11.5878 11.5878 12.1329 12.1329 k = 0.4318 0.2493 0.4268 ( 1830 PWs) bands (ev): -33.6806 -33.6806 -14.9796 -14.9796 -14.6238 -14.6238 -14.5760 -14.5760 -5.0437 -5.0437 3.1743 3.1743 4.4178 4.4178 4.9068 4.9068 10.3111 10.3111 11.2743 11.2743 11.5927 11.5927 12.1351 12.1351 k = 0.4280 0.2471 0.4392 ( 1832 PWs) bands (ev): -33.6805 -33.6805 -14.9796 -14.9796 -14.6234 -14.6234 -14.5774 -14.5774 -5.0450 -5.0450 3.2171 3.2171 4.3802 4.3802 4.9077 4.9077 10.2524 10.2524 11.2896 11.2896 11.5987 11.5987 12.1266 12.1266 k = 0.4242 0.2449 0.4515 ( 1832 PWs) bands (ev): -33.6804 -33.6804 -14.9797 -14.9797 -14.6230 -14.6230 -14.5787 -14.5787 -5.0464 -5.0464 3.2614 3.2614 4.3420 4.3420 4.9091 4.9091 10.1904 10.1904 11.3095 11.3095 11.6058 11.6058 12.1094 12.1094 k = 0.4205 0.2427 0.4639 ( 1828 PWs) bands (ev): -33.6803 -33.6803 -14.9797 -14.9797 -14.6226 -14.6226 -14.5800 -14.5800 -5.0478 -5.0478 3.3071 3.3071 4.3036 4.3036 4.9108 4.9108 10.1258 10.1258 11.3333 11.3333 11.6142 11.6142 12.0855 12.0855 k = 0.4167 0.2406 0.4763 ( 1826 PWs) bands (ev): -33.6802 -33.6802 -14.9798 -14.9798 -14.6222 -14.6222 -14.5813 -14.5813 -5.0493 -5.0493 3.3540 3.3540 4.2651 4.2651 4.9130 4.9130 10.0593 10.0593 11.3605 11.3605 11.6237 11.6237 12.0570 12.0570 k = 0.4129 0.2384 0.4887 ( 1829 PWs) bands (ev): -33.6802 -33.6802 -14.9799 -14.9799 -14.6218 -14.6218 -14.5825 -14.5825 -5.0509 -5.0509 3.4020 3.4020 4.2269 4.2269 4.9156 4.9156 9.9917 9.9917 11.3906 11.3906 11.6344 11.6344 12.0257 12.0257 k = 0.4091 0.2362 0.5010 ( 1831 PWs) bands (ev): -33.6801 -33.6801 -14.9799 -14.9799 -14.6215 -14.6215 -14.5837 -14.5837 -5.0525 -5.0525 3.4507 3.4507 4.1891 4.1891 4.9185 4.9185 9.9235 9.9235 11.4231 11.4231 11.6462 11.6462 11.9931 11.9931 k = 0.4053 0.2340 0.5134 ( 1832 PWs) bands (ev): -33.6800 -33.6800 -14.9800 -14.9800 -14.6211 -14.6211 -14.5848 -14.5848 -5.0542 -5.0542 3.5000 3.5000 4.1521 4.1521 4.9219 4.9219 9.8552 9.8552 11.4578 11.4578 11.6592 11.6592 11.9604 11.9604 k = 0.4015 0.2318 0.5258 ( 1834 PWs) bands (ev): -33.6799 -33.6799 -14.9801 -14.9801 -14.6207 -14.6207 -14.5859 -14.5859 -5.0559 -5.0559 3.5493 3.5493 4.1163 4.1163 4.9257 4.9257 9.7871 9.7871 11.4941 11.4941 11.6733 11.6733 11.9284 11.9284 k = 0.3977 0.2296 0.5381 ( 1830 PWs) bands (ev): -33.6799 -33.6799 -14.9802 -14.9802 -14.6204 -14.6204 -14.5868 -14.5868 -5.0578 -5.0578 3.5982 3.5982 4.0824 4.0824 4.9299 4.9299 9.7197 9.7197 11.5319 11.5319 11.6885 11.6885 11.8981 11.8981 k = 0.3939 0.2274 0.5505 ( 1829 PWs) bands (ev): -33.6798 -33.6798 -14.9803 -14.9803 -14.6200 -14.6200 -14.5876 -14.5876 -5.0598 -5.0598 3.6458 3.6458 4.0512 4.0512 4.9345 4.9345 9.6532 9.6532 11.5707 11.5707 11.7046 11.7046 11.8699 11.8699 k = 0.3902 0.2253 0.5629 ( 1828 PWs) bands (ev): -33.6797 -33.6797 -14.9803 -14.9803 -14.6197 -14.6197 -14.5884 -14.5884 -5.0619 -5.0619 3.6902 3.6902 4.0244 4.0244 4.9396 4.9396 9.5877 9.5877 11.6102 11.6102 11.7215 11.7215 11.8447 11.8447 k = 0.3864 0.2231 0.5753 ( 1830 PWs) bands (ev): -33.6797 -33.6797 -14.9804 -14.9804 -14.6195 -14.6195 -14.5890 -14.5890 -5.0641 -5.0641 3.7288 3.7288 4.0049 4.0049 4.9451 4.9451 9.5236 9.5236 11.6500 11.6500 11.7393 11.7393 11.8230 11.8230 k = 0.3826 0.2209 0.5876 ( 1832 PWs) bands (ev): -33.6797 -33.6797 -14.9805 -14.9805 -14.6193 -14.6193 -14.5895 -14.5895 -5.0665 -5.0665 3.7566 3.7566 3.9975 3.9975 4.9511 4.9511 9.4609 9.4609 11.6891 11.6891 11.7576 11.7576 11.8059 11.8059 k = 0.3788 0.2187 0.6000 ( 1832 PWs) bands (ev): -33.6796 -33.6796 -14.9805 -14.9805 -14.6191 -14.6191 -14.5899 -14.5899 -5.0690 -5.0690 3.7689 3.7689 4.0070 4.0070 4.9576 4.9576 9.3998 9.3998 11.7249 11.7249 11.7765 11.7765 11.7963 11.7963 k = 0.3750 0.2165 0.6124 ( 1838 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6190 -14.6190 -14.5901 -14.5901 -5.0717 -5.0717 3.7656 3.7656 4.0333 4.0333 4.9646 4.9646 9.3404 9.3404 11.7480 11.7480 11.7955 11.7955 11.8038 11.8038 k = 0.6250-0.0722 0.4082 ( 1838 PWs) bands (ev): -33.6796 -33.6796 -14.9806 -14.9806 -14.6190 -14.6190 -14.5901 -14.5901 -5.0717 -5.0717 3.7656 3.7656 4.0333 4.0333 4.9646 4.9646 9.3404 9.3404 11.7480 11.7480 11.7955 11.7955 11.8038 11.8038 k = 0.6184-0.0836 0.4082 ( 1834 PWs) bands (ev): -33.6796 -33.6796 -14.9805 -14.9805 -14.6187 -14.6187 -14.5904 -14.5904 -5.0768 -5.0768 3.7470 3.7470 4.0951 4.0951 4.9776 4.9776 9.2398 9.2398 11.7678 11.7678 11.8278 11.8279 11.8380 11.8380 k = 0.6118-0.0950 0.4082 ( 1834 PWs) bands (ev): -33.6795 -33.6795 -14.9805 -14.9805 -14.6185 -14.6185 -14.5906 -14.5906 -5.0822 -5.0822 3.7265 3.7265 4.1622 4.1622 4.9912 4.9912 9.1415 9.1415 11.7829 11.7829 11.8476 11.8476 11.8606 11.8606 k = 0.6053-0.1064 0.4082 ( 1834 PWs) bands (ev): -33.6795 -33.6795 -14.9805 -14.9805 -14.6184 -14.6184 -14.5906 -14.5906 -5.0878 -5.0878 3.7057 3.7057 4.2326 4.2326 5.0052 5.0052 9.0454 9.0454 11.7692 11.7692 11.7939 11.7939 11.8881 11.8881 k = 0.5987-0.1177 0.4082 ( 1834 PWs) bands (ev): -33.6795 -33.6795 -14.9805 -14.9805 -14.6183 -14.6183 -14.5906 -14.5906 -5.0934 -5.0934 3.6853 3.6853 4.3051 4.3051 5.0197 5.0197 8.9518 8.9518 11.6949 11.6949 11.7932 11.7932 11.9153 11.9153 k = 0.5921-0.1291 0.4082 ( 1822 PWs) bands (ev): -33.6795 -33.6795 -14.9804 -14.9804 -14.6182 -14.6182 -14.5904 -14.5904 -5.0992 -5.0992 3.6658 3.6658 4.3788 4.3788 5.0344 5.0344 8.8608 8.8608 11.6235 11.6235 11.7802 11.7802 11.9409 11.9415 k = 0.5855-0.1405 0.4082 ( 1816 PWs) bands (ev): -33.6794 -33.6794 -14.9803 -14.9803 -14.6182 -14.6182 -14.5902 -14.5902 -5.1049 -5.1049 3.6473 3.6473 4.4527 4.4527 5.0494 5.0494 8.7725 8.7725 11.5559 11.5559 11.7493 11.7493 11.9646 11.9648 k = 0.5789-0.1519 0.4082 ( 1816 PWs) bands (ev): -33.6794 -33.6794 -14.9803 -14.9803 -14.6182 -14.6182 -14.5899 -14.5899 -5.1104 -5.1104 3.6299 3.6299 4.5262 4.5262 5.0646 5.0646 8.6871 8.6871 11.4924 11.4924 11.6996 11.6996 11.9864 11.9864 k = 0.5724-0.1633 0.4082 ( 1816 PWs) bands (ev): -33.6794 -33.6794 -14.9802 -14.9802 -14.6183 -14.6183 -14.5896 -14.5896 -5.1158 -5.1158 3.6139 3.6139 4.5983 4.5983 5.0800 5.0800 8.6050 8.6050 11.4333 11.4333 11.6357 11.6357 12.0063 12.0064 k = 0.5658-0.1747 0.4082 ( 1808 PWs) bands (ev): -33.6794 -33.6794 -14.9801 -14.9801 -14.6183 -14.6183 -14.5891 -14.5891 -5.1210 -5.1210 3.5991 3.5991 4.6679 4.6679 5.0958 5.0958 8.5265 8.5265 11.3786 11.3786 11.5648 11.5648 12.0241 12.0244 k = 0.5592-0.1861 0.4082 ( 1808 PWs) bands (ev): -33.6794 -33.6794 -14.9801 -14.9801 -14.6185 -14.6185 -14.5888 -14.5888 -5.1258 -5.1258 3.5856 3.5856 4.7341 4.7341 5.1119 5.1119 8.4521 8.4521 11.3286 11.3286 11.4926 11.4926 12.0400 12.0400 k = 0.5526-0.1975 0.4082 ( 1812 PWs) bands (ev): -33.6794 -33.6794 -14.9801 -14.9801 -14.6186 -14.6186 -14.5884 -14.5884 -5.1303 -5.1303 3.5736 3.5736 4.7955 4.7955 5.1287 5.1287 8.3823 8.3823 11.2834 11.2834 11.4231 11.4231 12.0534 12.0535 k = 0.5461-0.2089 0.4082 ( 1812 PWs) bands (ev): -33.6794 -33.6794 -14.9801 -14.9801 -14.6188 -14.6188 -14.5880 -14.5880 -5.1344 -5.1344 3.5629 3.5629 4.8509 4.8509 5.1463 5.1463 8.3179 8.3179 11.2431 11.2431 11.3585 11.3585 12.0649 12.0652 k = 0.5395-0.2203 0.4082 ( 1812 PWs) bands (ev): -33.6794 -33.6794 -14.9800 -14.9800 -14.6189 -14.6189 -14.5877 -14.5877 -5.1381 -5.1381 3.5536 3.5536 4.8991 4.8991 5.1647 5.1647 8.2596 8.2596 11.2080 11.2080 11.3005 11.3005 12.0740 12.0741 k = 0.5329-0.2317 0.4082 ( 1812 PWs) bands (ev): -33.6794 -33.6794 -14.9800 -14.9800 -14.6190 -14.6190 -14.5873 -14.5873 -5.1412 -5.1412 3.5457 3.5457 4.9390 4.9390 5.1838 5.1838 8.2081 8.2081 11.1780 11.1780 11.2500 11.2500 12.0814 12.0814 k = 0.5263-0.2431 0.4082 ( 1810 PWs) bands (ev): -33.6794 -33.6794 -14.9800 -14.9800 -14.6191 -14.6191 -14.5870 -14.5870 -5.1438 -5.1438 3.5393 3.5393 4.9704 4.9704 5.2026 5.2026 8.1645 8.1645 11.1534 11.1534 11.2080 11.2080 12.0872 12.0872 k = 0.5197-0.2545 0.4082 ( 1806 PWs) bands (ev): -33.6794 -33.6794 -14.9799 -14.9799 -14.6192 -14.6192 -14.5868 -14.5868 -5.1459 -5.1459 3.5342 3.5342 4.9935 4.9935 5.2199 5.2199 8.1294 8.1294 11.1342 11.1342 11.1748 11.1748 12.0917 12.0917 k = 0.5132-0.2659 0.4082 ( 1802 PWs) bands (ev): -33.6794 -33.6794 -14.9799 -14.9799 -14.6192 -14.6192 -14.5866 -14.5866 -5.1474 -5.1474 3.5306 3.5306 5.0092 5.0092 5.2339 5.2339 8.1037 8.1037 11.1204 11.1204 11.1508 11.1508 12.0948 12.0948 k = 0.5066-0.2773 0.4082 ( 1800 PWs) bands (ev): -33.6794 -33.6794 -14.9799 -14.9799 -14.6192 -14.6192 -14.5865 -14.5865 -5.1483 -5.1483 3.5285 3.5285 5.0182 5.0182 5.2430 5.2430 8.0881 8.0881 11.1121 11.1121 11.1364 11.1364 12.0967 12.0967 k = 0.5000-0.2887 0.4082 ( 1804 PWs) bands (ev): -33.6794 -33.6794 -14.9799 -14.9799 -14.6193 -14.6193 -14.5865 -14.5865 -5.1486 -5.1486 3.5278 3.5278 5.0211 5.0211 5.2462 5.2462 8.0828 8.0828 11.1093 11.1093 11.1315 11.1315 12.0973 12.0973 Writing output data file CaSe.save init_run : 0.42s CPU 0.87s WALL ( 1 calls) electrons : 60.69s CPU 63.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.24s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 60.68s CPU 63.76s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 356 calls) cegterg : 58.19s CPU 59.49s WALL ( 761 calls) Called by sum_band: Called by *egterg: h_psi : 26.36s CPU 27.55s WALL ( 11552 calls) s_psi : 0.93s CPU 0.84s WALL ( 11552 calls) g_psi : 0.10s CPU 0.08s WALL ( 10435 calls) cdiaghg : 27.84s CPU 28.18s WALL ( 10791 calls) cegterg:over : 1.75s CPU 1.73s WALL ( 10435 calls) cegterg:upda : 1.41s CPU 1.41s WALL ( 10435 calls) cegterg:last : 0.67s CPU 0.66s WALL ( 1852 calls) cdiaghg:chol : 1.44s CPU 1.43s WALL ( 10791 calls) cdiaghg:inve : 0.44s CPU 0.42s WALL ( 10791 calls) cdiaghg:para : 1.84s CPU 1.90s WALL ( 21582 calls) Called by h_psi: h_psi:vloc : 24.42s CPU 25.48s WALL ( 11552 calls) h_psi:vnl : 1.91s CPU 2.03s WALL ( 11552 calls) add_vuspsi : 0.98s CPU 1.04s WALL ( 11552 calls) General routines calbec : 0.91s CPU 0.96s WALL ( 11552 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 22.68s CPU 23.69s WALL ( 546596 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.11s WALL ( 712 calls) Parallel routines fft_scatter : 11.40s CPU 11.84s WALL ( 546619 calls) PWSCF : 1m 7.75s CPU 1m32.90s WALL This run was terminated on: 16:29:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=