Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:31: 9 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: ./CaTe.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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 38 25 7 918 496 79 Max 39 26 8 920 512 84 Sum 1369 913 265 33079 18149 2891 bravais-lattice index = 14 lattice parameter (alat) = 8.4784 a.u. unit-cell volume = 430.9545 (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)= 8.478430 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 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 Te 6.00 127.60000 Te( 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= 333 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0030030 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0030030 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0030030 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0030030 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0030030 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0030030 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0030030 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0030030 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0030030 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0030030 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0030030 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0030030 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0030030 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0030030 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0030030 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0030030 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0030030 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0030030 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0030030 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0030030 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0030030 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0030030 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0030030 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0030030 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0030030 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0030030 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0030030 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0030030 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0030030 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0030030 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0030030 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0030030 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0030030 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0030030 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0030030 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0030030 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0030030 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0030030 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0030030 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0030030 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0030030 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0030030 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0030030 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0030030 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0030030 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0030030 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0030030 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0030030 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0030030 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030030 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030030 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030030 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030030 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030030 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030030 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030030 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030030 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030030 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030030 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030030 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030030 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030030 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030030 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030030 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030030 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030030 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030030 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030030 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030030 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030030 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030030 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030030 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030030 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030030 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030030 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030030 k( 78) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030030 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030030 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030030 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030030 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030030 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030030 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030030 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030030 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030030 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030030 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030030 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030030 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030030 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030030 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030030 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030030 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030030 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030030 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030030 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030030 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0030030 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0030030 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0030030 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0030030 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0030030 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0030030 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0030030 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0030030 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0030030 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0030030 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0030030 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0030030 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0030030 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0030030 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0030030 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0030030 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0030030 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0030030 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0030030 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0030030 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0030030 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0030030 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0030030 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0030030 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0030030 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0030030 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0030030 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0030030 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0030030 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0030030 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0030030 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0030030 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0030030 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0030030 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0030030 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0030030 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0030030 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0030030 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0030030 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0030030 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0030030 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0030030 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0030030 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0030030 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0030030 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0030030 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0030030 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0030030 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0030030 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0030030 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0030030 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0030030 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 152) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030030 k( 153) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030030 k( 154) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030030 k( 155) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030030 k( 156) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030030 k( 157) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030030 k( 158) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030030 k( 159) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030030 k( 160) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030030 k( 161) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030030 k( 162) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030030 k( 163) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030030 k( 164) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030030 k( 165) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030030 k( 166) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030030 k( 167) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030030 k( 168) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030030 k( 169) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030030 k( 170) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030030 k( 171) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030030 k( 172) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030030 k( 173) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030030 k( 174) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030030 k( 175) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030030 k( 176) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030030 k( 177) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030030 k( 178) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030030 k( 179) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030030 k( 180) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030030 k( 181) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030030 k( 182) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030030 k( 183) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030030 k( 184) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030030 k( 185) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030030 k( 186) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030030 k( 187) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030030 k( 188) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030030 k( 189) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030030 k( 190) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030030 k( 191) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030030 k( 192) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030030 k( 193) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030030 k( 194) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030030 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030030 k( 196) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0030030 k( 197) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0030030 k( 198) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0030030 k( 199) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0030030 k( 200) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0030030 k( 201) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0030030 k( 202) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0030030 k( 203) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0030030 k( 204) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0030030 k( 205) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0030030 k( 206) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0030030 k( 207) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0030030 k( 208) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0030030 k( 209) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0030030 k( 210) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0030030 k( 211) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0030030 k( 212) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0030030 k( 213) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0030030 k( 214) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0030030 k( 215) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0030030 k( 216) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0030030 k( 217) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0030030 k( 218) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0030030 k( 219) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0030030 k( 220) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0030030 k( 221) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0030030 k( 222) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0030030 k( 223) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0030030 k( 224) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0030030 k( 225) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0030030 k( 226) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030030 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030030 k( 228) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030030 k( 229) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030030 k( 230) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030030 k( 231) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030030 k( 232) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030030 k( 233) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030030 k( 234) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030030 k( 235) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030030 k( 236) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030030 k( 237) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030030 k( 238) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030030 k( 239) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030030 k( 240) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030030 k( 241) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030030 k( 242) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030030 k( 243) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030030 k( 244) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030030 k( 245) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030030 k( 246) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030030 k( 247) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0030030 k( 248) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0030030 k( 249) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0030030 k( 250) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0030030 k( 251) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0030030 k( 252) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0030030 k( 253) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0030030 k( 254) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0030030 k( 255) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0030030 k( 256) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0030030 k( 257) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0030030 k( 258) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0030030 k( 259) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0030030 k( 260) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0030030 k( 261) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0030030 k( 262) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0030030 k( 263) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0030030 k( 264) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0030030 k( 265) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0030030 k( 266) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0030030 k( 267) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0030030 k( 268) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0030030 k( 269) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0030030 k( 270) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0030030 k( 271) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0030030 k( 272) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0030030 k( 273) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0030030 k( 274) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0030030 k( 275) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0030030 k( 276) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0030030 k( 277) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0030030 k( 278) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0030030 k( 279) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0030030 k( 280) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0030030 k( 281) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0030030 k( 282) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030030 k( 283) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030030 k( 284) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0030030 k( 285) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0030030 k( 286) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0030030 k( 287) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0030030 k( 288) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0030030 k( 289) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0030030 k( 290) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0030030 k( 291) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0030030 k( 292) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0030030 k( 293) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0030030 k( 294) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0030030 k( 295) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0030030 k( 296) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0030030 k( 297) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0030030 k( 298) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0030030 k( 299) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0030030 k( 300) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0030030 k( 301) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0030030 k( 302) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0030030 k( 303) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0030030 k( 304) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0030030 k( 305) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0030030 k( 306) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0030030 k( 307) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0030030 k( 308) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0030030 k( 309) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0030030 k( 310) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0030030 k( 311) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0030030 k( 312) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0030030 k( 313) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0030030 k( 314) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030030 k( 315) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030030 k( 316) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030030 k( 317) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030030 k( 318) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030030 k( 319) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030030 k( 320) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030030 k( 321) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030030 k( 322) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030030 k( 323) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030030 k( 324) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030030 k( 325) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030030 k( 326) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030030 k( 327) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030030 k( 328) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030030 k( 329) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030030 k( 330) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030030 k( 331) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030030 k( 332) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030030 k( 333) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030030 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0100000 -0.0000000 0.0100000), wk = 0.0030030 k( 3) = ( 0.0200000 -0.0000000 0.0200000), wk = 0.0030030 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0030030 k( 5) = ( 0.0400000 -0.0000000 0.0400000), wk = 0.0030030 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0030030 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0030030 k( 8) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0030030 k( 9) = ( 0.0800000 -0.0000000 0.0800000), wk = 0.0030030 k( 10) = ( 0.0900000 -0.0000000 0.0900000), wk = 0.0030030 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0030030 k( 12) = ( 0.1100000 -0.0000000 0.1100000), wk = 0.0030030 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0030030 k( 14) = ( 0.1300000 -0.0000000 0.1300000), wk = 0.0030030 k( 15) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0030030 k( 16) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0030030 k( 17) = ( 0.1600000 -0.0000000 0.1600000), wk = 0.0030030 k( 18) = ( 0.1700000 -0.0000000 0.1700000), wk = 0.0030030 k( 19) = ( 0.1800000 -0.0000000 0.1800000), wk = 0.0030030 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0030030 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0030030 k( 22) = ( 0.2100000 -0.0000000 0.2100000), wk = 0.0030030 k( 23) = ( 0.2200000 -0.0000000 0.2200000), wk = 0.0030030 k( 24) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0030030 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0030030 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0030030 k( 27) = ( 0.2600000 -0.0000000 0.2600000), wk = 0.0030030 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0030030 k( 29) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0030030 k( 30) = ( 0.2900000 0.0000000 0.2900000), wk = 0.0030030 k( 31) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0030030 k( 32) = ( 0.3100000 0.0000000 0.3100000), wk = 0.0030030 k( 33) = ( 0.3200000 -0.0000000 0.3200000), wk = 0.0030030 k( 34) = ( 0.3300000 -0.0000000 0.3300000), wk = 0.0030030 k( 35) = ( 0.3400000 -0.0000000 0.3400000), wk = 0.0030030 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0030030 k( 37) = ( 0.3600000 -0.0000000 0.3600000), wk = 0.0030030 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0030030 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0030030 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0030030 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0030030 k( 42) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0030030 k( 43) = ( 0.4200000 -0.0000000 0.4200000), wk = 0.0030030 k( 44) = ( 0.4300000 -0.0000000 0.4300000), wk = 0.0030030 k( 45) = ( 0.4400000 -0.0000000 0.4400000), wk = 0.0030030 k( 46) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0030030 k( 47) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0030030 k( 48) = ( 0.4700000 -0.0000000 0.4700000), wk = 0.0030030 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0030030 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0030030 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030030 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030030 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030030 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030030 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030030 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030030 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030030 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030030 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030030 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030030 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030030 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030030 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030030 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030030 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030030 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030030 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030030 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030030 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030030 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030030 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030030 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030030 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030030 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030030 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030030 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030030 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030030 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030030 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030030 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030030 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030030 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030030 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030030 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030030 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030030 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030030 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030030 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030030 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030030 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030030 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030030 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030030 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030030 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030030 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030030 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030030 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030030 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0030030 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0030030 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0030030 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0030030 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0030030 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0030030 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0030030 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0030030 k( 106) = ( 0.3113207 0.3113208 0.6226415), wk = 0.0030030 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0030030 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0030030 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0030030 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0030030 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0030030 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0030030 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0030030 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0030030 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0030030 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0030030 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0030030 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0030030 k( 119) = ( 0.2193396 0.2193396 0.4386792), wk = 0.0030030 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0030030 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0030030 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0030030 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0030030 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0030030 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0030030 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0030030 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0030030 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0030030 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0030030 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0030030 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0030030 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0030030 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0030030 k( 134) = ( 0.1132076 0.1132076 0.2264151), wk = 0.0030030 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0030030 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0030030 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0030030 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0030030 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0030030 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0030030 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0030030 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0030030 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0030030 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0030030 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0030030 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0030030 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0030030 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0030030 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0030030 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 152) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030030 k( 153) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030030 k( 154) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030030 k( 155) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030030 k( 156) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030030 k( 157) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030030 k( 158) = ( 0.0813954 0.0813954 0.0813953), wk = 0.0030030 k( 159) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030030 k( 160) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030030 k( 161) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030030 k( 162) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030030 k( 163) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030030 k( 164) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030030 k( 165) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030030 k( 166) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030030 k( 167) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030030 k( 168) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030030 k( 169) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030030 k( 170) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030030 k( 171) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030030 k( 172) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0030030 k( 173) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030030 k( 174) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030030 k( 175) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030030 k( 176) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030030 k( 177) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030030 k( 178) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030030 k( 179) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030030 k( 180) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030030 k( 181) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030030 k( 182) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030030 k( 183) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030030 k( 184) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030030 k( 185) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030030 k( 186) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030030 k( 187) = ( 0.4186047 0.4186047 0.4186046), wk = 0.0030030 k( 188) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030030 k( 189) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030030 k( 190) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030030 k( 191) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030030 k( 192) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030030 k( 193) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030030 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030030 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030030 k( 196) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0030030 k( 197) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0030030 k( 198) = ( 0.5120968 0.4758065 0.5120968), wk = 0.0030030 k( 199) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0030030 k( 200) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0030030 k( 201) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0030030 k( 202) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0030030 k( 203) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0030030 k( 204) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0030030 k( 205) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0030030 k( 206) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0030030 k( 207) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0030030 k( 208) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0030030 k( 209) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0030030 k( 210) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0030030 k( 211) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0030030 k( 212) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0030030 k( 213) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0030030 k( 214) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0030030 k( 215) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0030030 k( 216) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0030030 k( 217) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0030030 k( 218) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0030030 k( 219) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0030030 k( 220) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0030030 k( 221) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0030030 k( 222) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0030030 k( 223) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0030030 k( 224) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0030030 k( 225) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0030030 k( 226) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030030 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030030 k( 228) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030030 k( 229) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030030 k( 230) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030030 k( 231) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030030 k( 232) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030030 k( 233) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030030 k( 234) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030030 k( 235) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030030 k( 236) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030030 k( 237) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030030 k( 238) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030030 k( 239) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030030 k( 240) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030030 k( 241) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030030 k( 242) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030030 k( 243) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030030 k( 244) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030030 k( 245) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030030 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030030 k( 247) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0030030 k( 248) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0030030 k( 249) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0030030 k( 250) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0030030 k( 251) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0030030 k( 252) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0030030 k( 253) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0030030 k( 254) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0030030 k( 255) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0030030 k( 256) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0030030 k( 257) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0030030 k( 258) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0030030 k( 259) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0030030 k( 260) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0030030 k( 261) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0030030 k( 262) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0030030 k( 263) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0030030 k( 264) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0030030 k( 265) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0030030 k( 266) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0030030 k( 267) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0030030 k( 268) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0030030 k( 269) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0030030 k( 270) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0030030 k( 271) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0030030 k( 272) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0030030 k( 273) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0030030 k( 274) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0030030 k( 275) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0030030 k( 276) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0030030 k( 277) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0030030 k( 278) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0030030 k( 279) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0030030 k( 280) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0030030 k( 281) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0030030 k( 282) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030030 k( 283) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030030 k( 284) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0030030 k( 285) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0030030 k( 286) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0030030 k( 287) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0030030 k( 288) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0030030 k( 289) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0030030 k( 290) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0030030 k( 291) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0030030 k( 292) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0030030 k( 293) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0030030 k( 294) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0030030 k( 295) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0030030 k( 296) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0030030 k( 297) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0030030 k( 298) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0030030 k( 299) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0030030 k( 300) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0030030 k( 301) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0030030 k( 302) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0030030 k( 303) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0030030 k( 304) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0030030 k( 305) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0030030 k( 306) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0030030 k( 307) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0030030 k( 308) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0030030 k( 309) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0030030 k( 310) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0030030 k( 311) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0030030 k( 312) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0030030 k( 313) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0030030 k( 314) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030030 k( 315) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030030 k( 316) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030030 k( 317) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030030 k( 318) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030030 k( 319) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030030 k( 320) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030030 k( 321) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030030 k( 322) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030030 k( 323) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030030 k( 324) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030030 k( 325) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030030 k( 326) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030030 k( 327) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030030 k( 328) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030030 k( 329) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030030 k( 330) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030030 k( 331) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030030 k( 332) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030030 k( 333) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030030 Dense grid: 33079 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18149 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 130, 24) NL pseudopotentials 0.07 Mb ( 65, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 920) G-vector shells 0.00 Mb ( 256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 130, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./CaTe.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 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.5 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.3 secs Computing kpt #: 7 total cpu time spent up to now is 4.5 secs Computing kpt #: 8 total cpu time spent up to now is 4.8 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.2 secs Computing kpt #: 11 total cpu time spent up to now is 5.5 secs Computing kpt #: 12 total cpu time spent up to now is 5.7 secs Computing kpt #: 13 total cpu time spent up to now is 5.9 secs Computing kpt #: 14 total cpu time spent up to now is 6.2 secs Computing kpt #: 15 total cpu time spent up to now is 6.4 secs Computing kpt #: 16 total cpu time spent up to now is 6.7 secs Computing kpt #: 17 total cpu time spent up to now is 6.9 secs Computing kpt #: 18 total cpu time spent up to now is 7.2 secs Computing kpt #: 19 total cpu time spent up to now is 7.4 secs Computing kpt #: 20 total cpu time spent up to now is 7.7 secs Computing kpt #: 21 total cpu time spent up to now is 7.9 secs Computing kpt #: 22 total cpu time spent up to now is 8.2 secs Computing kpt #: 23 total cpu time spent up to now is 8.5 secs Computing kpt #: 24 total cpu time spent up to now is 8.8 secs Computing kpt #: 25 total cpu time spent up to now is 9.1 secs Computing kpt #: 26 total cpu time spent up to now is 9.4 secs Computing kpt #: 27 total cpu time spent up to now is 9.6 secs Computing kpt #: 28 total cpu time spent up to now is 9.9 secs Computing kpt #: 29 total cpu time spent up to now is 10.3 secs Computing kpt #: 30 total cpu time spent up to now is 10.6 secs Computing kpt #: 31 total cpu time spent up to now is 10.9 secs Computing kpt #: 32 total cpu time spent up to now is 11.2 secs Computing kpt #: 33 total cpu time spent up to now is 11.6 secs Computing kpt #: 34 total cpu time spent up to now is 12.0 secs Computing kpt #: 35 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 12.6 secs Computing kpt #: 36 total cpu time spent up to now is 13.1 secs Computing kpt #: 37 total cpu time spent up to now is 13.4 secs Computing kpt #: 38 total cpu time spent up to now is 13.8 secs Computing kpt #: 39 total cpu time spent up to now is 14.1 secs Computing kpt #: 40 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 14.7 secs Computing kpt #: 41 total cpu time spent up to now is 15.3 secs Computing kpt #: 42 total cpu time spent up to now is 15.6 secs Computing kpt #: 43 total cpu time spent up to now is 15.9 secs Computing kpt #: 44 total cpu time spent up to now is 16.2 secs Computing kpt #: 45 total cpu time spent up to now is 16.5 secs Computing kpt #: 46 total cpu time spent up to now is 16.8 secs Computing kpt #: 47 total cpu time spent up to now is 17.1 secs Computing kpt #: 48 total cpu time spent up to now is 17.4 secs Computing kpt #: 49 total cpu time spent up to now is 17.7 secs Computing kpt #: 50 total cpu time spent up to now is 17.9 secs Computing kpt #: 51 total cpu time spent up to now is 18.2 secs Computing kpt #: 52 total cpu time spent up to now is 18.5 secs Computing kpt #: 53 total cpu time spent up to now is 18.8 secs Computing kpt #: 54 total cpu time spent up to now is 19.2 secs Computing kpt #: 55 total cpu time spent up to now is 19.6 secs Computing kpt #: 56 total cpu time spent up to now is 19.9 secs Computing kpt #: 57 total cpu time spent up to now is 20.1 secs Computing kpt #: 58 total cpu time spent up to now is 20.4 secs Computing kpt #: 59 total cpu time spent up to now is 20.7 secs Computing kpt #: 60 total cpu time spent up to now is 21.0 secs Computing kpt #: 61 total cpu time spent up to now is 21.3 secs Computing kpt #: 62 total cpu time spent up to now is 21.5 secs Computing kpt #: 63 total cpu time spent up to now is 21.9 secs Computing kpt #: 64 total cpu time spent up to now is 22.2 secs Computing kpt #: 65 total cpu time spent up to now is 22.4 secs Computing kpt #: 66 total cpu time spent up to now is 22.6 secs Computing kpt #: 67 total cpu time spent up to now is 22.9 secs Computing kpt #: 68 total cpu time spent up to now is 23.2 secs Computing kpt #: 69 total cpu time spent up to now is 23.4 secs Computing kpt #: 70 total cpu time spent up to now is 23.6 secs Computing kpt #: 71 total cpu time spent up to now is 23.9 secs Computing kpt #: 72 total cpu time spent up to now is 24.1 secs Computing kpt #: 73 total cpu time spent up to now is 24.3 secs Computing kpt #: 74 total cpu time spent up to now is 24.5 secs Computing kpt #: 75 total cpu time spent up to now is 24.7 secs Computing kpt #: 76 total cpu time spent up to now is 24.9 secs Computing kpt #: 77 total cpu time spent up to now is 25.1 secs Computing kpt #: 78 total cpu time spent up to now is 25.3 secs Computing kpt #: 79 total cpu time spent up to now is 25.6 secs Computing kpt #: 80 total cpu time spent up to now is 25.8 secs Computing kpt #: 81 total cpu time spent up to now is 26.0 secs Computing kpt #: 82 total cpu time spent up to now is 26.2 secs Computing kpt #: 83 total cpu time spent up to now is 26.5 secs Computing kpt #: 84 total cpu time spent up to now is 26.7 secs Computing kpt #: 85 total cpu time spent up to now is 26.9 secs Computing kpt #: 86 total cpu time spent up to now is 27.1 secs Computing kpt #: 87 total cpu time spent up to now is 27.3 secs Computing kpt #: 88 total cpu time spent up to now is 27.6 secs Computing kpt #: 89 total cpu time spent up to now is 27.9 secs Computing kpt #: 90 total cpu time spent up to now is 28.1 secs Computing kpt #: 91 total cpu time spent up to now is 28.4 secs Computing kpt #: 92 total cpu time spent up to now is 28.7 secs Computing kpt #: 93 total cpu time spent up to now is 29.0 secs Computing kpt #: 94 total cpu time spent up to now is 29.3 secs Computing kpt #: 95 total cpu time spent up to now is 29.6 secs Computing kpt #: 96 total cpu time spent up to now is 29.9 secs Computing kpt #: 97 total cpu time spent up to now is 30.3 secs Computing kpt #: 98 total cpu time spent up to now is 30.5 secs Computing kpt #: 99 total cpu time spent up to now is 30.8 secs Computing kpt #: 100 total cpu time spent up to now is 31.0 secs Computing kpt #: 101 total cpu time spent up to now is 31.3 secs Computing kpt #: 102 total cpu time spent up to now is 31.6 secs Computing kpt #: 103 total cpu time spent up to now is 31.8 secs Computing kpt #: 104 total cpu time spent up to now is 32.1 secs Computing kpt #: 105 total cpu time spent up to now is 32.4 secs Computing kpt #: 106 total cpu time spent up to now is 32.6 secs Computing kpt #: 107 total cpu time spent up to now is 32.8 secs Computing kpt #: 108 total cpu time spent up to now is 33.1 secs Computing kpt #: 109 total cpu time spent up to now is 33.3 secs Computing kpt #: 110 total cpu time spent up to now is 33.6 secs Computing kpt #: 111 total cpu time spent up to now is 33.8 secs Computing kpt #: 112 total cpu time spent up to now is 34.0 secs Computing kpt #: 113 total cpu time spent up to now is 34.2 secs Computing kpt #: 114 total cpu time spent up to now is 34.5 secs Computing kpt #: 115 total cpu time spent up to now is 34.7 secs Computing kpt #: 116 total cpu time spent up to now is 35.0 secs Computing kpt #: 117 total cpu time spent up to now is 35.2 secs Computing kpt #: 118 total cpu time spent up to now is 35.4 secs Computing kpt #: 119 total cpu time spent up to now is 35.6 secs Computing kpt #: 120 total cpu time spent up to now is 35.9 secs Computing kpt #: 121 total cpu time spent up to now is 36.1 secs Computing kpt #: 122 total cpu time spent up to now is 36.3 secs Computing kpt #: 123 total cpu time spent up to now is 36.6 secs Computing kpt #: 124 total cpu time spent up to now is 36.8 secs Computing kpt #: 125 total cpu time spent up to now is 37.1 secs Computing kpt #: 126 total cpu time spent up to now is 37.3 secs Computing kpt #: 127 total cpu time spent up to now is 37.5 secs Computing kpt #: 128 total cpu time spent up to now is 37.8 secs Computing kpt #: 129 total cpu time spent up to now is 38.0 secs Computing kpt #: 130 total cpu time spent up to now is 38.3 secs Computing kpt #: 131 total cpu time spent up to now is 38.6 secs Computing kpt #: 132 total cpu time spent up to now is 38.9 secs Computing kpt #: 133 total cpu time spent up to now is 39.2 secs Computing kpt #: 134 total cpu time spent up to now is 39.5 secs Computing kpt #: 135 total cpu time spent up to now is 39.8 secs Computing kpt #: 136 total cpu time spent up to now is 40.1 secs Computing kpt #: 137 total cpu time spent up to now is 40.3 secs Computing kpt #: 138 total cpu time spent up to now is 40.6 secs Computing kpt #: 139 total cpu time spent up to now is 40.8 secs Computing kpt #: 140 total cpu time spent up to now is 41.1 secs Computing kpt #: 141 total cpu time spent up to now is 41.4 secs Computing kpt #: 142 total cpu time spent up to now is 41.6 secs Computing kpt #: 143 total cpu time spent up to now is 41.9 secs Computing kpt #: 144 total cpu time spent up to now is 42.2 secs Computing kpt #: 145 total cpu time spent up to now is 42.4 secs Computing kpt #: 146 total cpu time spent up to now is 42.7 secs Computing kpt #: 147 total cpu time spent up to now is 43.0 secs Computing kpt #: 148 total cpu time spent up to now is 43.2 secs Computing kpt #: 149 total cpu time spent up to now is 43.4 secs Computing kpt #: 150 total cpu time spent up to now is 43.7 secs Computing kpt #: 151 total cpu time spent up to now is 43.9 secs Computing kpt #: 152 total cpu time spent up to now is 44.2 secs Computing kpt #: 153 total cpu time spent up to now is 44.4 secs Computing kpt #: 154 total cpu time spent up to now is 44.7 secs Computing kpt #: 155 total cpu time spent up to now is 45.0 secs Computing kpt #: 156 total cpu time spent up to now is 45.2 secs Computing kpt #: 157 total cpu time spent up to now is 45.5 secs Computing kpt #: 158 total cpu time spent up to now is 45.8 secs Computing kpt #: 159 total cpu time spent up to now is 46.1 secs Computing kpt #: 160 total cpu time spent up to now is 46.4 secs Computing kpt #: 161 total cpu time spent up to now is 46.7 secs Computing kpt #: 162 total cpu time spent up to now is 47.0 secs Computing kpt #: 163 total cpu time spent up to now is 47.3 secs Computing kpt #: 164 total cpu time spent up to now is 47.5 secs Computing kpt #: 165 total cpu time spent up to now is 47.8 secs Computing kpt #: 166 total cpu time spent up to now is 48.1 secs Computing kpt #: 167 total cpu time spent up to now is 48.4 secs Computing kpt #: 168 total cpu time spent up to now is 48.6 secs Computing kpt #: 169 total cpu time spent up to now is 48.9 secs Computing kpt #: 170 total cpu time spent up to now is 49.2 secs Computing kpt #: 171 total cpu time spent up to now is 49.4 secs Computing kpt #: 172 total cpu time spent up to now is 49.6 secs Computing kpt #: 173 total cpu time spent up to now is 49.9 secs Computing kpt #: 174 total cpu time spent up to now is 50.2 secs Computing kpt #: 175 total cpu time spent up to now is 50.4 secs Computing kpt #: 176 total cpu time spent up to now is 50.7 secs Computing kpt #: 177 total cpu time spent up to now is 50.9 secs Computing kpt #: 178 total cpu time spent up to now is 51.2 secs Computing kpt #: 179 total cpu time spent up to now is 51.5 secs Computing kpt #: 180 total cpu time spent up to now is 51.8 secs Computing kpt #: 181 total cpu time spent up to now is 52.0 secs Computing kpt #: 182 total cpu time spent up to now is 52.3 secs Computing kpt #: 183 total cpu time spent up to now is 52.5 secs Computing kpt #: 184 total cpu time spent up to now is 52.8 secs Computing kpt #: 185 total cpu time spent up to now is 53.0 secs Computing kpt #: 186 total cpu time spent up to now is 53.2 secs Computing kpt #: 187 total cpu time spent up to now is 53.5 secs Computing kpt #: 188 total cpu time spent up to now is 53.7 secs Computing kpt #: 189 total cpu time spent up to now is 54.0 secs Computing kpt #: 190 total cpu time spent up to now is 54.2 secs Computing kpt #: 191 total cpu time spent up to now is 54.4 secs Computing kpt #: 192 total cpu time spent up to now is 54.7 secs Computing kpt #: 193 total cpu time spent up to now is 54.9 secs Computing kpt #: 194 total cpu time spent up to now is 55.2 secs Computing kpt #: 195 total cpu time spent up to now is 55.4 secs Computing kpt #: 196 total cpu time spent up to now is 55.6 secs Computing kpt #: 197 total cpu time spent up to now is 55.9 secs Computing kpt #: 198 total cpu time spent up to now is 56.1 secs Computing kpt #: 199 total cpu time spent up to now is 56.3 secs Computing kpt #: 200 total cpu time spent up to now is 56.5 secs Computing kpt #: 201 total cpu time spent up to now is 56.7 secs Computing kpt #: 202 total cpu time spent up to now is 56.9 secs Computing kpt #: 203 total cpu time spent up to now is 57.2 secs Computing kpt #: 204 total cpu time spent up to now is 57.4 secs Computing kpt #: 205 total cpu time spent up to now is 57.7 secs Computing kpt #: 206 total cpu time spent up to now is 57.9 secs Computing kpt #: 207 total cpu time spent up to now is 58.1 secs Computing kpt #: 208 total cpu time spent up to now is 58.4 secs Computing kpt #: 209 total cpu time spent up to now is 58.6 secs Computing kpt #: 210 total cpu time spent up to now is 58.9 secs Computing kpt #: 211 total cpu time spent up to now is 59.2 secs Computing kpt #: 212 total cpu time spent up to now is 59.4 secs Computing kpt #: 213 total cpu time spent up to now is 59.7 secs Computing kpt #: 214 total cpu time spent up to now is 60.0 secs Computing kpt #: 215 total cpu time spent up to now is 60.3 secs Computing kpt #: 216 total cpu time spent up to now is 60.5 secs Computing kpt #: 217 total cpu time spent up to now is 60.7 secs Computing kpt #: 218 total cpu time spent up to now is 61.0 secs Computing kpt #: 219 total cpu time spent up to now is 61.3 secs Computing kpt #: 220 total cpu time spent up to now is 61.5 secs Computing kpt #: 221 total cpu time spent up to now is 61.8 secs Computing kpt #: 222 total cpu time spent up to now is 62.1 secs Computing kpt #: 223 total cpu time spent up to now is 62.3 secs Computing kpt #: 224 total cpu time spent up to now is 62.6 secs Computing kpt #: 225 total cpu time spent up to now is 62.9 secs Computing kpt #: 226 total cpu time spent up to now is 63.2 secs Computing kpt #: 227 total cpu time spent up to now is 63.4 secs Computing kpt #: 228 total cpu time spent up to now is 63.8 secs Computing kpt #: 229 total cpu time spent up to now is 64.1 secs Computing kpt #: 230 total cpu time spent up to now is 64.4 secs Computing kpt #: 231 total cpu time spent up to now is 64.7 secs Computing kpt #: 232 total cpu time spent up to now is 64.9 secs Computing kpt #: 233 total cpu time spent up to now is 65.2 secs Computing kpt #: 234 total cpu time spent up to now is 65.5 secs Computing kpt #: 235 total cpu time spent up to now is 65.8 secs Computing kpt #: 236 total cpu time spent up to now is 66.0 secs Computing kpt #: 237 total cpu time spent up to now is 66.3 secs Computing kpt #: 238 total cpu time spent up to now is 66.6 secs Computing kpt #: 239 total cpu time spent up to now is 66.8 secs Computing kpt #: 240 total cpu time spent up to now is 67.0 secs Computing kpt #: 241 total cpu time spent up to now is 67.2 secs Computing kpt #: 242 total cpu time spent up to now is 67.4 secs Computing kpt #: 243 total cpu time spent up to now is 67.7 secs Computing kpt #: 244 total cpu time spent up to now is 67.9 secs Computing kpt #: 245 total cpu time spent up to now is 68.1 secs Computing kpt #: 246 total cpu time spent up to now is 68.3 secs Computing kpt #: 247 total cpu time spent up to now is 68.5 secs Computing kpt #: 248 total cpu time spent up to now is 68.7 secs Computing kpt #: 249 total cpu time spent up to now is 69.0 secs Computing kpt #: 250 total cpu time spent up to now is 69.2 secs Computing kpt #: 251 total cpu time spent up to now is 69.4 secs Computing kpt #: 252 total cpu time spent up to now is 69.7 secs Computing kpt #: 253 total cpu time spent up to now is 70.0 secs Computing kpt #: 254 total cpu time spent up to now is 70.2 secs Computing kpt #: 255 total cpu time spent up to now is 70.5 secs Computing kpt #: 256 total cpu time spent up to now is 70.8 secs Computing kpt #: 257 total cpu time spent up to now is 71.1 secs Computing kpt #: 258 total cpu time spent up to now is 71.4 secs Computing kpt #: 259 total cpu time spent up to now is 71.7 secs Computing kpt #: 260 total cpu time spent up to now is 72.0 secs Computing kpt #: 261 total cpu time spent up to now is 72.4 secs Computing kpt #: 262 total cpu time spent up to now is 72.7 secs Computing kpt #: 263 total cpu time spent up to now is 73.0 secs Computing kpt #: 264 total cpu time spent up to now is 73.3 secs Computing kpt #: 265 total cpu time spent up to now is 73.5 secs Computing kpt #: 266 total cpu time spent up to now is 73.8 secs Computing kpt #: 267 total cpu time spent up to now is 74.1 secs Computing kpt #: 268 total cpu time spent up to now is 74.3 secs Computing kpt #: 269 total cpu time spent up to now is 74.6 secs Computing kpt #: 270 total cpu time spent up to now is 75.2 secs Computing kpt #: 271 total cpu time spent up to now is 75.4 secs Computing kpt #: 272 total cpu time spent up to now is 75.6 secs Computing kpt #: 273 total cpu time spent up to now is 75.9 secs Computing kpt #: 274 total cpu time spent up to now is 76.1 secs Computing kpt #: 275 total cpu time spent up to now is 76.4 secs Computing kpt #: 276 total cpu time spent up to now is 76.6 secs Computing kpt #: 277 total cpu time spent up to now is 76.8 secs Computing kpt #: 278 total cpu time spent up to now is 77.0 secs Computing kpt #: 279 total cpu time spent up to now is 77.2 secs Computing kpt #: 280 total cpu time spent up to now is 77.4 secs Computing kpt #: 281 total cpu time spent up to now is 77.7 secs Computing kpt #: 282 total cpu time spent up to now is 77.9 secs Computing kpt #: 283 total cpu time spent up to now is 78.2 secs Computing kpt #: 284 total cpu time spent up to now is 78.4 secs Computing kpt #: 285 total cpu time spent up to now is 78.6 secs Computing kpt #: 286 total cpu time spent up to now is 78.9 secs Computing kpt #: 287 total cpu time spent up to now is 79.1 secs Computing kpt #: 288 total cpu time spent up to now is 79.3 secs Computing kpt #: 289 total cpu time spent up to now is 79.6 secs Computing kpt #: 290 total cpu time spent up to now is 79.8 secs Computing kpt #: 291 total cpu time spent up to now is 80.0 secs Computing kpt #: 292 total cpu time spent up to now is 80.2 secs Computing kpt #: 293 total cpu time spent up to now is 80.4 secs Computing kpt #: 294 total cpu time spent up to now is 80.7 secs Computing kpt #: 295 total cpu time spent up to now is 80.9 secs Computing kpt #: 296 total cpu time spent up to now is 81.2 secs Computing kpt #: 297 total cpu time spent up to now is 81.5 secs Computing kpt #: 298 total cpu time spent up to now is 81.8 secs Computing kpt #: 299 total cpu time spent up to now is 82.0 secs Computing kpt #: 300 total cpu time spent up to now is 82.3 secs Computing kpt #: 301 total cpu time spent up to now is 82.6 secs Computing kpt #: 302 total cpu time spent up to now is 82.8 secs Computing kpt #: 303 total cpu time spent up to now is 83.1 secs Computing kpt #: 304 total cpu time spent up to now is 83.4 secs Computing kpt #: 305 total cpu time spent up to now is 83.7 secs Computing kpt #: 306 total cpu time spent up to now is 83.9 secs Computing kpt #: 307 total cpu time spent up to now is 84.2 secs Computing kpt #: 308 total cpu time spent up to now is 84.5 secs Computing kpt #: 309 total cpu time spent up to now is 84.8 secs Computing kpt #: 310 total cpu time spent up to now is 85.0 secs Computing kpt #: 311 total cpu time spent up to now is 85.3 secs Computing kpt #: 312 total cpu time spent up to now is 85.6 secs Computing kpt #: 313 total cpu time spent up to now is 85.8 secs Computing kpt #: 314 total cpu time spent up to now is 86.1 secs Computing kpt #: 315 total cpu time spent up to now is 86.4 secs Computing kpt #: 316 total cpu time spent up to now is 86.7 secs Computing kpt #: 317 total cpu time spent up to now is 87.0 secs Computing kpt #: 318 total cpu time spent up to now is 87.3 secs Computing kpt #: 319 total cpu time spent up to now is 87.6 secs Computing kpt #: 320 total cpu time spent up to now is 87.9 secs Computing kpt #: 321 total cpu time spent up to now is 88.4 secs Computing kpt #: 322 total cpu time spent up to now is 88.7 secs Computing kpt #: 323 total cpu time spent up to now is 89.1 secs Computing kpt #: 324 total cpu time spent up to now is 89.5 secs Computing kpt #: 325 total cpu time spent up to now is 89.7 secs Computing kpt #: 326 total cpu time spent up to now is 90.0 secs Computing kpt #: 327 total cpu time spent up to now is 90.2 secs Computing kpt #: 328 total cpu time spent up to now is 90.4 secs Computing kpt #: 329 total cpu time spent up to now is 91.0 secs Computing kpt #: 330 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 91.5 secs Computing kpt #: 331 total cpu time spent up to now is 92.0 secs Computing kpt #: 332 total cpu time spent up to now is 92.3 secs Computing kpt #: 333 total cpu time spent up to now is 92.7 secs ethr = 6.25E-08, avg # of iterations = 35.0 total cpu time spent up to now is 92.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -34.7479 -34.7479 -15.9977 -15.9977 -15.6193 -15.6193 -15.6193 -15.6193 -4.6616 -4.6616 5.2069 5.2069 6.1068 6.1068 6.1068 6.1068 8.7551 8.7551 8.7551 8.7551 8.7717 8.7717 8.9700 8.9700 k = 0.0100-0.0058 0.0082 ( 2229 PWs) bands (ev): -34.7479 -34.7479 -15.9978 -15.9978 -15.6193 -15.6193 -15.6193 -15.6193 -4.6608 -4.6608 5.2032 5.2032 6.0986 6.0986 6.1044 6.1044 8.7546 8.7546 8.7588 8.7588 8.7743 8.7743 8.9780 8.9780 k = 0.0200-0.0115 0.0163 ( 2245 PWs) bands (ev): -34.7479 -34.7479 -15.9979 -15.9979 -15.6195 -15.6195 -15.6194 -15.6194 -4.6583 -4.6583 5.1919 5.1919 6.0744 6.0744 6.0970 6.0970 8.7501 8.7501 8.7699 8.7699 8.7847 8.7847 8.9998 8.9998 k = 0.0300-0.0173 0.0245 ( 2245 PWs) bands (ev): -34.7479 -34.7479 -15.9980 -15.9980 -15.6197 -15.6197 -15.6194 -15.6194 -4.6542 -4.6542 5.1730 5.1730 6.0359 6.0359 6.0849 6.0849 8.7403 8.7403 8.7883 8.7883 8.8044 8.8044 9.0291 9.0291 k = 0.0400-0.0231 0.0327 ( 2245 PWs) bands (ev): -34.7479 -34.7479 -15.9982 -15.9982 -15.6199 -15.6199 -15.6196 -15.6196 -4.6484 -4.6484 5.1464 5.1464 5.9857 5.9857 6.0684 6.0684 8.7258 8.7258 8.8137 8.8137 8.8324 8.8324 9.0588 9.0588 k = 0.0500-0.0289 0.0408 ( 2245 PWs) bands (ev): -34.7478 -34.7478 -15.9984 -15.9984 -15.6202 -15.6202 -15.6197 -15.6197 -4.6411 -4.6411 5.1120 5.1120 5.9267 5.9267 6.0477 6.0477 8.7073 8.7073 8.8458 8.8458 8.8681 8.8681 9.0848 9.0848 k = 0.0600-0.0346 0.0490 ( 2245 PWs) bands (ev): -34.7478 -34.7478 -15.9986 -15.9986 -15.6206 -15.6206 -15.6199 -15.6199 -4.6322 -4.6322 5.0696 5.0696 5.8618 5.8618 6.0234 6.0234 8.6848 8.6848 8.8843 8.8843 8.9108 8.9108 9.1070 9.1070 k = 0.0700-0.0404 0.0572 ( 2257 PWs) bands (ev): -34.7478 -34.7478 -15.9990 -15.9990 -15.6211 -15.6211 -15.6201 -15.6201 -4.6218 -4.6218 5.0192 5.0192 5.7937 5.7937 5.9957 5.9957 8.6588 8.6588 8.9288 8.9288 8.9599 8.9599 9.1272 9.1272 k = 0.0800-0.0462 0.0653 ( 2261 PWs) bands (ev): -34.7477 -34.7477 -15.9993 -15.9993 -15.6216 -15.6216 -15.6203 -15.6203 -4.6099 -4.6099 4.9611 4.9611 5.7248 5.7248 5.9652 5.9652 8.6295 8.6295 8.9788 8.9788 9.0149 9.0149 9.1467 9.1467 k = 0.0900-0.0520 0.0735 ( 2257 PWs) bands (ev): -34.7477 -34.7477 -15.9996 -15.9996 -15.6221 -15.6221 -15.6206 -15.6206 -4.5967 -4.5967 4.8954 4.8954 5.6568 5.6568 5.9323 5.9323 8.5973 8.5973 9.0340 9.0340 9.0752 9.0752 9.1665 9.1665 k = 0.1000-0.0577 0.0816 ( 2265 PWs) bands (ev): -34.7476 -34.7476 -16.0001 -16.0001 -15.6227 -15.6227 -15.6209 -15.6209 -4.5820 -4.5820 4.8229 4.8229 5.5910 5.5910 5.8974 5.8974 8.5624 8.5624 9.0936 9.0936 9.1400 9.1400 9.1871 9.1871 k = 0.1100-0.0635 0.0898 ( 2253 PWs) bands (ev): -34.7475 -34.7475 -16.0005 -16.0005 -15.6234 -15.6234 -15.6211 -15.6211 -4.5662 -4.5662 4.7445 4.7445 5.5280 5.5280 5.8609 5.8609 8.5251 8.5251 9.1568 9.1568 9.2090 9.2090 9.2093 9.2093 k = 0.1200-0.0693 0.0980 ( 2257 PWs) bands (ev): -34.7475 -34.7475 -16.0009 -16.0009 -15.6241 -15.6241 -15.6214 -15.6214 -4.5491 -4.5491 4.6613 4.6613 5.4682 5.4682 5.8233 5.8233 8.4856 8.4856 9.2176 9.2176 9.2387 9.2387 9.2812 9.2812 k = 0.1300-0.0751 0.1061 ( 2257 PWs) bands (ev): -34.7474 -34.7474 -16.0014 -16.0014 -15.6248 -15.6248 -15.6218 -15.6218 -4.5309 -4.5309 4.5745 4.5745 5.4115 5.4115 5.7848 5.7848 8.4444 8.4444 9.2507 9.2507 9.3003 9.3003 9.3020 9.3020 k = 0.1400-0.0808 0.1143 ( 2257 PWs) bands (ev): -34.7473 -34.7473 -16.0020 -16.0020 -15.6256 -15.6256 -15.6222 -15.6222 -4.5117 -4.5117 4.4853 4.4853 5.3576 5.3576 5.7458 5.7458 8.4016 8.4016 9.2766 9.2766 9.3161 9.3161 9.3729 9.3729 k = 0.1500-0.0866 0.1225 ( 2253 PWs) bands (ev): -34.7473 -34.7473 -16.0025 -16.0025 -15.6264 -15.6264 -15.6225 -15.6225 -4.4915 -4.4915 4.3947 4.3947 5.3064 5.3064 5.7066 5.7066 8.3577 8.3577 9.3030 9.3030 9.3311 9.3311 9.4484 9.4484 k = 0.1600-0.0924 0.1306 ( 2249 PWs) bands (ev): -34.7472 -34.7472 -16.0031 -16.0031 -15.6273 -15.6273 -15.6229 -15.6229 -4.4705 -4.4705 4.3039 4.3039 5.2576 5.2576 5.6673 5.6673 8.3127 8.3127 9.3303 9.3303 9.3468 9.3468 9.5258 9.5258 k = 0.1700-0.0981 0.1388 ( 2249 PWs) bands (ev): -34.7471 -34.7471 -16.0037 -16.0037 -15.6282 -15.6282 -15.6233 -15.6233 -4.4488 -4.4488 4.2136 4.2136 5.2110 5.2110 5.6282 5.6282 8.2670 8.2670 9.3586 9.3586 9.3633 9.3633 9.6043 9.6043 k = 0.1800-0.1039 0.1470 ( 2253 PWs) bands (ev): -34.7470 -34.7470 -16.0043 -16.0043 -15.6291 -15.6291 -15.6238 -15.6238 -4.4265 -4.4265 4.1247 4.1247 5.1663 5.1663 5.5895 5.5895 8.2208 8.2208 9.3805 9.3805 9.3878 9.3878 9.6834 9.6834 k = 0.1900-0.1097 0.1551 ( 2261 PWs) bands (ev): -34.7469 -34.7469 -16.0050 -16.0050 -15.6301 -15.6301 -15.6243 -15.6243 -4.4037 -4.4037 4.0376 4.0376 5.1234 5.1234 5.5514 5.5514 8.1743 8.1743 9.3983 9.3983 9.4178 9.4178 9.7626 9.7626 k = 0.2000-0.1155 0.1633 ( 2269 PWs) bands (ev): -34.7468 -34.7468 -16.0057 -16.0057 -15.6310 -15.6310 -15.6248 -15.6248 -4.3805 -4.3805 3.9530 3.9530 5.0823 5.0823 5.5140 5.5140 8.1278 8.1278 9.4167 9.4167 9.4484 9.4484 9.8412 9.8412 k = 0.2100-0.1212 0.1715 ( 2261 PWs) bands (ev): -34.7467 -34.7467 -16.0063 -16.0063 -15.6320 -15.6320 -15.6252 -15.6252 -4.3570 -4.3570 3.8713 3.8713 5.0427 5.0427 5.4774 5.4774 8.0814 8.0814 9.4357 9.4357 9.4795 9.4795 9.9188 9.9188 k = 0.2200-0.1270 0.1796 ( 2261 PWs) bands (ev): -34.7466 -34.7466 -16.0070 -16.0070 -15.6330 -15.6330 -15.6257 -15.6257 -4.3334 -4.3334 3.7927 3.7927 5.0047 5.0047 5.4417 5.4417 8.0354 8.0354 9.4551 9.4551 9.5108 9.5108 9.9948 9.9948 k = 0.2300-0.1328 0.1878 ( 2269 PWs) bands (ev): -34.7465 -34.7465 -16.0077 -16.0077 -15.6340 -15.6340 -15.6262 -15.6262 -4.3097 -4.3097 3.7177 3.7177 4.9683 4.9683 5.4071 5.4071 7.9898 7.9898 9.4749 9.4749 9.5421 9.5421 10.0686 10.0686 k = 0.2400-0.1386 0.1960 ( 2269 PWs) bands (ev): -34.7464 -34.7464 -16.0084 -16.0084 -15.6350 -15.6350 -15.6266 -15.6266 -4.2861 -4.2861 3.6464 3.6464 4.9333 4.9333 5.3735 5.3735 7.9449 7.9449 9.4950 9.4950 9.5731 9.5731 10.1398 10.1398 k = 0.2500-0.1443 0.2041 ( 2269 PWs) bands (ev): -34.7463 -34.7463 -16.0090 -16.0090 -15.6360 -15.6360 -15.6271 -15.6271 -4.2626 -4.2626 3.5790 3.5790 4.8998 4.8998 5.3410 5.3410 7.9007 7.9007 9.5154 9.5154 9.6034 9.6034 10.2079 10.2079 k = 0.2600-0.1501 0.2123 ( 2269 PWs) bands (ev): -34.7462 -34.7462 -16.0097 -16.0097 -15.6369 -15.6369 -15.6276 -15.6276 -4.2395 -4.2395 3.5156 3.5156 4.8678 4.8678 5.3098 5.3098 7.8575 7.8575 9.5359 9.5359 9.6326 9.6326 10.2724 10.2724 k = 0.2700-0.1559 0.2205 ( 2281 PWs) bands (ev): -34.7462 -34.7462 -16.0104 -16.0104 -15.6379 -15.6379 -15.6281 -15.6281 -4.2167 -4.2167 3.4563 3.4563 4.8372 4.8372 5.2798 5.2798 7.8153 7.8153 9.5565 9.5565 9.6602 9.6602 10.3329 10.3329 k = 0.2800-0.1617 0.2286 ( 2273 PWs) bands (ev): -34.7460 -34.7460 -16.0111 -16.0111 -15.6388 -15.6388 -15.6286 -15.6286 -4.1944 -4.1944 3.4011 3.4011 4.8080 4.8080 5.2511 5.2511 7.7743 7.7743 9.5771 9.5771 9.6856 9.6856 10.3893 10.3894 k = 0.2900-0.1674 0.2368 ( 2273 PWs) bands (ev): -34.7459 -34.7459 -16.0117 -16.0117 -15.6397 -15.6397 -15.6291 -15.6291 -4.1727 -4.1727 3.3501 3.3501 4.7803 4.7803 5.2237 5.2237 7.7345 7.7345 9.5977 9.5977 9.7081 9.7081 10.4413 10.4413 k = 0.3000-0.1732 0.2449 ( 2273 PWs) bands (ev): -34.7458 -34.7458 -16.0123 -16.0123 -15.6406 -15.6406 -15.6296 -15.6296 -4.1516 -4.1516 3.3033 3.3033 4.7540 4.7540 5.1975 5.1975 7.6960 7.6960 9.6181 9.6181 9.7270 9.7270 10.4886 10.4886 k = 0.3100-0.1790 0.2531 ( 2273 PWs) bands (ev): -34.7457 -34.7457 -16.0130 -16.0130 -15.6415 -15.6415 -15.6300 -15.6300 -4.1313 -4.1313 3.2606 3.2606 4.7291 4.7291 5.1727 5.1727 7.6590 7.6590 9.6383 9.6383 9.7413 9.7413 10.5313 10.5313 k = 0.3200-0.1848 0.2613 ( 2269 PWs) bands (ev): -34.7456 -34.7456 -16.0136 -16.0136 -15.6423 -15.6423 -15.6305 -15.6305 -4.1118 -4.1118 3.2218 3.2218 4.7056 4.7056 5.1493 5.1493 7.6235 7.6235 9.6581 9.6581 9.7502 9.7502 10.5693 10.5694 k = 0.3300-0.1905 0.2694 ( 2281 PWs) bands (ev): -34.7456 -34.7456 -16.0142 -16.0142 -15.6432 -15.6432 -15.6310 -15.6310 -4.0931 -4.0931 3.1870 3.1870 4.6835 4.6835 5.1272 5.1272 7.5895 7.5895 9.6775 9.6775 9.7526 9.7526 10.6028 10.6030 k = 0.3400-0.1963 0.2776 ( 2277 PWs) bands (ev): -34.7455 -34.7455 -16.0147 -16.0147 -15.6439 -15.6439 -15.6314 -15.6314 -4.0754 -4.0754 3.1559 3.1559 4.6628 4.6628 5.1064 5.1064 7.5571 7.5571 9.6964 9.6964 9.7477 9.7477 10.6320 10.6322 k = 0.3500-0.2021 0.2858 ( 2277 PWs) bands (ev): -34.7454 -34.7454 -16.0153 -16.0153 -15.6447 -15.6447 -15.6318 -15.6318 -4.0587 -4.0587 3.1284 3.1284 4.6435 4.6435 5.0869 5.0869 7.5265 7.5265 9.7147 9.7147 9.7349 9.7349 10.6572 10.6573 k = 0.3600-0.2078 0.2939 ( 2285 PWs) bands (ev): -34.7453 -34.7453 -16.0158 -16.0158 -15.6454 -15.6454 -15.6322 -15.6322 -4.0430 -4.0430 3.1042 3.1042 4.6256 4.6256 5.0688 5.0688 7.4977 7.4977 9.7141 9.7141 9.7323 9.7323 10.6784 10.6785 k = 0.3700-0.2136 0.3021 ( 2285 PWs) bands (ev): -34.7452 -34.7452 -16.0163 -16.0163 -15.6461 -15.6461 -15.6326 -15.6326 -4.0284 -4.0284 3.0833 3.0833 4.6090 4.6090 5.0519 5.0519 7.4706 7.4706 9.6857 9.6857 9.7491 9.7491 10.6963 10.6963 k = 0.3800-0.2194 0.3103 ( 2269 PWs) bands (ev): -34.7451 -34.7451 -16.0167 -16.0167 -15.6466 -15.6466 -15.6328 -15.6328 -4.0148 -4.0148 3.0653 3.0653 4.5937 4.5937 5.0364 5.0364 7.4454 7.4454 9.6507 9.6507 9.7652 9.7652 10.7112 10.7112 k = 0.3900-0.2252 0.3184 ( 2273 PWs) bands (ev): -34.7451 -34.7451 -16.0171 -16.0171 -15.6472 -15.6472 -15.6332 -15.6332 -4.0023 -4.0023 3.0500 3.0500 4.5797 4.5797 5.0222 5.0222 7.4221 7.4221 9.6105 9.6105 9.7802 9.7802 10.7232 10.7237 k = 0.4000-0.2309 0.3266 ( 2269 PWs) bands (ev): -34.7450 -34.7450 -16.0175 -16.0175 -15.6477 -15.6477 -15.6335 -15.6335 -3.9909 -3.9909 3.0372 3.0372 4.5671 4.5671 5.0093 5.0093 7.4006 7.4006 9.5669 9.5669 9.7943 9.7943 10.7328 10.7332 k = 0.4100-0.2367 0.3348 ( 2269 PWs) bands (ev): -34.7450 -34.7450 -16.0179 -16.0179 -15.6482 -15.6482 -15.6338 -15.6338 -3.9806 -3.9806 3.0266 3.0266 4.5557 4.5557 4.9977 4.9977 7.3812 7.3812 9.5217 9.5217 9.8072 9.8072 10.7405 10.7408 k = 0.4200-0.2425 0.3429 ( 2277 PWs) bands (ev): -34.7449 -34.7449 -16.0182 -16.0182 -15.6487 -15.6487 -15.6340 -15.6340 -3.9714 -3.9714 3.0180 3.0180 4.5455 4.5455 4.9873 4.9873 7.3637 7.3637 9.4767 9.4767 9.8190 9.8190 10.7463 10.7476 k = 0.4300-0.2483 0.3511 ( 2265 PWs) bands (ev): -34.7449 -34.7449 -16.0185 -16.0185 -15.6490 -15.6490 -15.6342 -15.6342 -3.9633 -3.9633 3.0110 3.0110 4.5367 4.5367 4.9781 4.9781 7.3482 7.3482 9.4335 9.4335 9.8296 9.8296 10.7509 10.7510 k = 0.4400-0.2540 0.3593 ( 2281 PWs) bands (ev): -34.7448 -34.7448 -16.0188 -16.0188 -15.6494 -15.6494 -15.6345 -15.6345 -3.9563 -3.9563 3.0056 3.0056 4.5290 4.5290 4.9702 4.9702 7.3347 7.3347 9.3936 9.3936 9.8388 9.8388 10.7542 10.7543 k = 0.4500-0.2598 0.3674 ( 2273 PWs) bands (ev): -34.7448 -34.7448 -16.0189 -16.0189 -15.6497 -15.6497 -15.6347 -15.6347 -3.9504 -3.9504 3.0014 3.0014 4.5225 4.5225 4.9636 4.9636 7.3233 7.3233 9.3580 9.3580 9.8468 9.8468 10.7567 10.7570 k = 0.4600-0.2656 0.3756 ( 2273 PWs) bands (ev): -34.7448 -34.7448 -16.0191 -16.0191 -15.6499 -15.6499 -15.6348 -15.6348 -3.9456 -3.9456 2.9982 2.9982 4.5173 4.5173 4.9581 4.9581 7.3139 7.3139 9.3276 9.3276 9.8533 9.8533 10.7585 10.7588 k = 0.4700-0.2714 0.3838 ( 2273 PWs) bands (ev): -34.7447 -34.7447 -16.0193 -16.0193 -15.6501 -15.6501 -15.6349 -15.6349 -3.9419 -3.9419 2.9959 2.9959 4.5132 4.5132 4.9539 4.9539 7.3066 7.3066 9.3033 9.3033 9.8585 9.8585 10.7597 10.7605 k = 0.4800-0.2771 0.3919 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6502 -15.6502 -15.6350 -15.6350 -3.9392 -3.9392 2.9944 2.9944 4.5103 4.5103 4.9509 4.9509 7.3014 7.3014 9.2856 9.2856 9.8622 9.8622 10.7605 10.7606 k = 0.4900-0.2829 0.4001 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6503 -15.6503 -15.6350 -15.6350 -3.9376 -3.9376 2.9936 2.9936 4.5086 4.5086 4.9491 4.9491 7.2982 7.2982 9.2748 9.2748 9.8644 9.8644 10.7610 10.7700 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6503 -15.6503 -15.6350 -15.6350 -3.9371 -3.9371 2.9933 2.9933 4.5080 4.5080 4.9485 4.9485 7.2972 7.2972 9.2712 9.2712 9.8652 9.8652 10.7610 10.7610 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6503 -15.6503 -15.6350 -15.6350 -3.9371 -3.9371 2.9933 2.9933 4.5080 4.5080 4.9485 4.9485 7.2972 7.2972 9.2712 9.2712 9.8652 9.8652 10.7610 10.7611 k = 0.5000-0.2771 0.4164 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6503 -15.6503 -15.6351 -15.6351 -3.9368 -3.9368 2.9941 2.9941 4.5048 4.5048 4.9445 4.9445 7.3031 7.3031 9.2761 9.2761 9.8677 9.8677 10.7603 10.7603 k = 0.5000-0.2656 0.4246 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6503 -15.6503 -15.6351 -15.6351 -3.9360 -3.9360 2.9965 2.9965 4.4953 4.4953 4.9327 4.9327 7.3208 7.3208 9.2906 9.2906 9.8755 9.8755 10.7575 10.7575 k = 0.5000-0.2540 0.4327 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6502 -15.6502 -15.6352 -15.6352 -3.9346 -3.9346 3.0006 3.0006 4.4798 4.4798 4.9133 4.9133 7.3499 7.3499 9.3138 9.3138 9.8890 9.8890 10.7515 10.7518 k = 0.5000-0.2425 0.4409 ( 2274 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6501 -15.6501 -15.6353 -15.6353 -3.9327 -3.9327 3.0062 3.0062 4.4587 4.4587 4.8871 4.8871 7.3897 7.3897 9.3441 9.3441 9.9092 9.9092 10.7420 10.7420 k = 0.5000-0.2309 0.4491 ( 2268 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6500 -15.6500 -15.6354 -15.6354 -3.9303 -3.9303 3.0135 3.0135 4.4325 4.4325 4.8548 4.8548 7.4398 7.4398 9.3795 9.3795 9.9370 9.9370 10.7291 10.7291 k = 0.5000-0.2194 0.4572 ( 2266 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6499 -15.6499 -15.6355 -15.6355 -3.9274 -3.9274 3.0223 3.0223 4.4019 4.4019 4.8171 4.8171 7.4991 7.4991 9.4175 9.4175 9.9740 9.9740 10.7127 10.7127 k = 0.5000-0.2078 0.4654 ( 2262 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6498 -15.6498 -15.6357 -15.6357 -3.9241 -3.9241 3.0326 3.0326 4.3674 4.3674 4.7751 4.7751 7.5670 7.5670 9.4556 9.4556 10.0209 10.0209 10.6926 10.6926 k = 0.5000-0.1963 0.4736 ( 2258 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6496 -15.6496 -15.6358 -15.6358 -3.9204 -3.9204 3.0445 3.0445 4.3299 4.3299 4.7294 4.7294 7.6426 7.6426 9.4915 9.4915 10.0783 10.0783 10.6686 10.6686 k = 0.5000-0.1848 0.4817 ( 2260 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6495 -15.6495 -15.6361 -15.6361 -3.9165 -3.9165 3.0579 3.0579 4.2901 4.2901 4.6811 4.6811 7.7250 7.7250 9.5239 9.5239 10.1452 10.1452 10.6404 10.6404 k = 0.5000-0.1732 0.4899 ( 2264 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6493 -15.6493 -15.6363 -15.6363 -3.9122 -3.9122 3.0727 3.0727 4.2485 4.2485 4.6310 4.6310 7.8135 7.8135 9.5521 9.5521 10.2191 10.2191 10.6077 10.6077 k = 0.5000-0.1617 0.4981 ( 2264 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6491 -15.6491 -15.6366 -15.6366 -3.9078 -3.9078 3.0888 3.0888 4.2059 4.2059 4.5798 4.5798 7.9074 7.9074 9.5762 9.5762 10.2962 10.2962 10.5703 10.5703 k = 0.5000-0.1501 0.5062 ( 2268 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6489 -15.6489 -15.6369 -15.6369 -3.9033 -3.9033 3.1062 3.1062 4.1629 4.1629 4.5282 4.5282 8.0060 8.0060 9.5967 9.5967 10.3712 10.3712 10.5279 10.5279 k = 0.5000-0.1386 0.5144 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6488 -15.6488 -15.6372 -15.6372 -3.8987 -3.8987 3.1249 3.1249 4.1201 4.1201 4.4770 4.4770 8.1088 8.1088 9.6142 9.6142 10.4378 10.4378 10.4816 10.4816 k = 0.5000-0.1270 0.5226 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6485 -15.6485 -15.6374 -15.6374 -3.8941 -3.8941 3.1445 3.1445 4.0779 4.0779 4.4267 4.4267 8.2151 8.2151 9.6292 9.6292 10.4243 10.4243 10.4986 10.4986 k = 0.5000-0.1155 0.5307 ( 2276 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6483 -15.6483 -15.6378 -15.6378 -3.8896 -3.8896 3.1651 3.1651 4.0368 4.0368 4.3780 4.3780 8.3244 8.3244 9.6421 9.6421 10.3657 10.3657 10.5422 10.5422 k = 0.5000-0.1039 0.5389 ( 2270 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6481 -15.6481 -15.6380 -15.6380 -3.8853 -3.8853 3.1864 3.1864 3.9973 3.9973 4.3314 4.3314 8.4362 8.4362 9.6533 9.6533 10.3007 10.3007 10.5746 10.5746 k = 0.5000-0.0924 0.5471 ( 2266 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6478 -15.6478 -15.6383 -15.6383 -3.8813 -3.8813 3.2080 3.2080 3.9596 3.9596 4.2876 4.2876 8.5499 8.5499 9.6630 9.6630 10.2297 10.2297 10.5974 10.5974 k = 0.5000-0.0808 0.5552 ( 2270 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6476 -15.6476 -15.6386 -15.6386 -3.8775 -3.8775 3.2298 3.2298 3.9243 3.9243 4.2471 4.2471 8.6651 8.6651 9.6713 9.6713 10.1529 10.1529 10.6131 10.6131 k = 0.5000-0.0693 0.5634 ( 2270 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6474 -15.6474 -15.6389 -15.6389 -3.8741 -3.8741 3.2511 3.2511 3.8916 3.8916 4.2105 4.2105 8.7812 8.7812 9.6784 9.6784 10.0705 10.0705 10.6237 10.6237 k = 0.5000-0.0577 0.5715 ( 2262 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6471 -15.6471 -15.6391 -15.6391 -3.8711 -3.8711 3.2715 3.2715 3.8621 3.8621 4.1784 4.1784 8.8978 8.8978 9.6843 9.6843 9.9828 9.9828 10.6307 10.6307 k = 0.5000-0.0462 0.5797 ( 2264 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6469 -15.6469 -15.6393 -15.6393 -3.8686 -3.8686 3.2902 3.2902 3.8363 3.8363 4.1512 4.1512 9.0142 9.0142 9.6889 9.6889 9.8903 9.8903 10.6353 10.6353 k = 0.5000-0.0346 0.5879 ( 2256 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6468 -15.6468 -15.6394 -15.6394 -3.8666 -3.8666 3.3063 3.3063 3.8150 3.8150 4.1296 4.1296 9.1299 9.1299 9.6919 9.6919 9.7941 9.7941 10.6381 10.6381 k = 0.5000-0.0231 0.5960 ( 2256 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6467 -15.6467 -15.6396 -15.6396 -3.8652 -3.8652 3.3188 3.3188 3.7988 3.7988 4.1138 4.1138 9.2439 9.2439 9.6799 9.6799 9.7081 9.7081 10.6398 10.6398 k = 0.5000-0.0115 0.6042 ( 2268 PWs) bands (ev): -34.7447 -34.7447 -16.0196 -16.0196 -15.6467 -15.6467 -15.6397 -15.6397 -3.8643 -3.8643 3.3269 3.3269 3.7887 3.7887 4.1043 4.1043 9.3540 9.3540 9.5872 9.5872 9.7001 9.7001 10.6407 10.6407 k = 0.5000-0.0000 0.6124 ( 2268 PWs) bands (ev): -34.7447 -34.7447 -16.0196 -16.0196 -15.6466 -15.6466 -15.6397 -15.6397 -3.8640 -3.8640 3.3296 3.3296 3.7852 3.7852 4.1010 4.1010 9.4327 9.4327 9.5117 9.5117 9.7001 9.7001 10.6410 10.6410 k = 0.5000-0.0000 0.6124 ( 2268 PWs) bands (ev): -34.7447 -34.7447 -16.0196 -16.0196 -15.6466 -15.6466 -15.6397 -15.6397 -3.8640 -3.8640 3.3296 3.3296 3.7852 3.7852 4.1010 4.1010 9.4327 9.4327 9.5117 9.5117 9.7001 9.7001 10.6410 10.6410 k = 0.4931 0.0120 0.6124 ( 2264 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6466 -15.6466 -15.6397 -15.6397 -3.8642 -3.8642 3.3274 3.3274 3.7847 3.7847 4.1059 4.1059 9.3834 9.3834 9.5572 9.5572 9.7047 9.7047 10.6413 10.6413 k = 0.4861 0.0241 0.6124 ( 2260 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6467 -15.6467 -15.6395 -15.6395 -3.8647 -3.8647 3.3213 3.3213 3.7821 3.7821 4.1207 4.1207 9.3046 9.3046 9.6264 9.6264 9.7166 9.7166 10.6420 10.6420 k = 0.4792 0.0361 0.6124 ( 2258 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6468 -15.6468 -15.6394 -15.6394 -3.8655 -3.8655 3.3124 3.3124 3.7764 3.7764 4.1453 4.1453 9.2213 9.2213 9.6936 9.6936 9.7372 9.7372 10.6428 10.6428 k = 0.4722 0.0481 0.6124 ( 2258 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6470 -15.6470 -15.6391 -15.6391 -3.8666 -3.8666 3.3016 3.3016 3.7678 3.7678 4.1781 4.1781 9.1368 9.1368 9.7390 9.7390 9.7829 9.7829 10.6436 10.6436 k = 0.4653 0.0601 0.6124 ( 2264 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6472 -15.6472 -15.6389 -15.6389 -3.8678 -3.8678 3.2897 3.2897 3.7569 3.7569 4.2172 4.2172 9.0526 9.0526 9.7668 9.7668 9.8485 9.8485 10.6443 10.6443 k = 0.4583 0.0722 0.6124 ( 2272 PWs) bands (ev): -34.7448 -34.7448 -16.0195 -16.0195 -15.6474 -15.6474 -15.6386 -15.6386 -3.8691 -3.8691 3.2772 3.2772 3.7447 3.7447 4.2608 4.2608 8.9697 8.9697 9.7945 9.7945 9.9157 9.9157 10.6446 10.6446 k = 0.4514 0.0842 0.6124 ( 2266 PWs) bands (ev): -34.7448 -34.7448 -16.0194 -16.0194 -15.6476 -15.6476 -15.6383 -15.6383 -3.8706 -3.8706 3.2646 3.2646 3.7319 3.7319 4.3072 4.3072 8.8890 8.8890 9.8246 9.8246 9.9817 9.9817 10.6444 10.6444 k = 0.4444 0.0962 0.6124 ( 2267 PWs) bands (ev): -34.7448 -34.7448 -16.0194 -16.0194 -15.6478 -15.6478 -15.6380 -15.6380 -3.8720 -3.8720 3.2524 3.2524 3.7191 3.7191 4.3547 4.3547 8.8113 8.8113 9.8572 9.8572 10.0456 10.0456 10.6436 10.6436 k = 0.4375 0.1083 0.6124 ( 2263 PWs) bands (ev): -34.7448 -34.7448 -16.0194 -16.0194 -15.6480 -15.6480 -15.6377 -15.6377 -3.8735 -3.8735 3.2408 3.2408 3.7067 3.7067 4.4021 4.4021 8.7375 8.7375 9.8920 9.8920 10.1071 10.1071 10.6420 10.6420 k = 0.4306 0.1203 0.6124 ( 2264 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6482 -15.6482 -15.6374 -15.6374 -3.8749 -3.8749 3.2300 3.2300 3.6950 3.6950 4.4482 4.4482 8.6682 8.6682 9.9287 9.9287 10.1658 10.1658 10.6394 10.6394 k = 0.4236 0.1323 0.6124 ( 2262 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6484 -15.6484 -15.6371 -15.6371 -3.8763 -3.8763 3.2201 3.2201 3.6843 3.6843 4.4919 4.4919 8.6045 8.6045 9.9667 9.9667 10.2215 10.2215 10.6358 10.6358 k = 0.4167 0.1443 0.6124 ( 2262 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6486 -15.6486 -15.6369 -15.6369 -3.8775 -3.8775 3.2114 3.2114 3.6747 3.6747 4.5322 4.5322 8.5470 8.5470 10.0051 10.0051 10.2740 10.2740 10.6308 10.6308 k = 0.4097 0.1564 0.6124 ( 2270 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6487 -15.6487 -15.6367 -15.6367 -3.8786 -3.8786 3.2039 3.2039 3.6665 3.6665 4.5681 4.5681 8.4966 8.4966 10.0429 10.0429 10.3230 10.3230 10.6245 10.6245 k = 0.4028 0.1684 0.6124 ( 2272 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6488 -15.6488 -15.6365 -15.6365 -3.8795 -3.8795 3.1976 3.1976 3.6596 3.6596 4.5989 4.5989 8.4542 8.4542 10.0787 10.0787 10.3682 10.3682 10.6169 10.6169 k = 0.3958 0.1804 0.6124 ( 2274 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6490 -15.6490 -15.6364 -15.6364 -3.8803 -3.8803 3.1927 3.1927 3.6542 3.6542 4.6236 4.6236 8.4204 8.4204 10.1104 10.1104 10.4090 10.4090 10.6083 10.6083 k = 0.3889 0.1925 0.6124 ( 2278 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6490 -15.6490 -15.6363 -15.6363 -3.8808 -3.8808 3.1892 3.1892 3.6503 3.6503 4.6418 4.6418 8.3958 8.3958 10.1359 10.1359 10.4442 10.4442 10.5988 10.5988 k = 0.3819 0.2045 0.6124 ( 2271 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6490 -15.6490 -15.6362 -15.6362 -3.8811 -3.8811 3.1870 3.1870 3.6479 3.6479 4.6529 4.6529 8.3808 8.3808 10.1527 10.1527 10.4706 10.4706 10.5887 10.5888 k = 0.3750 0.2165 0.6124 ( 2273 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6491 -15.6491 -15.6362 -15.6362 -3.8812 -3.8812 3.1863 3.1863 3.6471 3.6471 4.6567 4.6567 8.3758 8.3758 10.1585 10.1585 10.4813 10.4813 10.5833 10.5833 k = 0.3750 0.2165 0.6124 ( 2273 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6491 -15.6491 -15.6362 -15.6362 -3.8812 -3.8812 3.1863 3.1863 3.6471 3.6471 4.6567 4.6567 8.3758 8.3758 10.1585 10.1585 10.4813 10.4813 10.5833 10.5833 k = 0.3679 0.2124 0.6008 ( 2273 PWs) bands (ev): -34.7448 -34.7448 -16.0192 -16.0192 -15.6491 -15.6491 -15.6360 -15.6360 -3.8787 -3.8787 3.1895 3.1895 3.6070 3.6070 4.6489 4.6489 8.4653 8.4653 10.1817 10.1817 10.4490 10.4490 10.5683 10.5683 k = 0.3608 0.2083 0.5893 ( 2277 PWs) bands (ev): -34.7448 -34.7448 -16.0191 -16.0191 -15.6491 -15.6491 -15.6358 -15.6358 -3.8768 -3.8768 3.1843 3.1843 3.5803 3.5803 4.6424 4.6424 8.5568 8.5568 10.1963 10.1963 10.4152 10.4152 10.5432 10.5432 k = 0.3538 0.2043 0.5777 ( 2285 PWs) bands (ev): -34.7449 -34.7449 -16.0191 -16.0191 -15.6492 -15.6492 -15.6355 -15.6355 -3.8757 -3.8757 3.1698 3.1698 3.5682 3.5682 4.6370 4.6370 8.6502 8.6502 10.2036 10.2036 10.3799 10.3799 10.5157 10.5157 k = 0.3467 0.2002 0.5662 ( 2289 PWs) bands (ev): -34.7449 -34.7449 -16.0190 -16.0190 -15.6493 -15.6493 -15.6352 -15.6352 -3.8755 -3.8755 3.1473 3.1473 3.5698 3.5698 4.6330 4.6330 8.7457 8.7457 10.2045 10.2045 10.3431 10.3431 10.4860 10.4860 k = 0.3396 0.1961 0.5546 ( 2289 PWs) bands (ev): -34.7449 -34.7449 -16.0188 -16.0188 -15.6493 -15.6493 -15.6348 -15.6348 -3.8763 -3.8763 3.1194 3.1194 3.5828 3.5828 4.6303 4.6303 8.8432 8.8432 10.2001 10.2001 10.3051 10.3051 10.4542 10.4542 k = 0.3325 0.1920 0.5430 ( 2287 PWs) bands (ev): -34.7450 -34.7450 -16.0187 -16.0187 -15.6493 -15.6493 -15.6344 -15.6344 -3.8782 -3.8782 3.0892 3.0892 3.6044 3.6044 4.6290 4.6290 8.9426 8.9426 10.1913 10.1913 10.2659 10.2659 10.4203 10.4203 k = 0.3255 0.1879 0.5315 ( 2297 PWs) bands (ev): -34.7450 -34.7450 -16.0186 -16.0186 -15.6494 -15.6494 -15.6340 -15.6340 -3.8812 -3.8812 3.0590 3.0590 3.6323 3.6323 4.6293 4.6293 9.0437 9.0437 10.1788 10.1788 10.2255 10.2255 10.3843 10.3843 k = 0.3184 0.1838 0.5199 ( 2297 PWs) bands (ev): -34.7451 -34.7451 -16.0184 -16.0184 -15.6494 -15.6494 -15.6336 -15.6336 -3.8855 -3.8855 3.0306 3.0306 3.6651 3.6651 4.6311 4.6311 9.1465 9.1465 10.1632 10.1632 10.1841 10.1841 10.3462 10.3462 k = 0.3113 0.1797 0.5084 ( 2293 PWs) bands (ev): -34.7451 -34.7451 -16.0181 -16.0181 -15.6493 -15.6493 -15.6331 -15.6331 -3.8910 -3.8910 3.0053 3.0053 3.7016 3.7016 4.6346 4.6346 9.2507 9.2507 10.1404 10.1404 10.1468 10.1468 10.3063 10.3063 k = 0.3042 0.1757 0.4968 ( 2285 PWs) bands (ev): -34.7451 -34.7451 -16.0178 -16.0178 -15.6492 -15.6492 -15.6325 -15.6325 -3.8979 -3.8979 2.9839 2.9839 3.7411 3.7411 4.6399 4.6399 9.3557 9.3557 10.0980 10.0980 10.1262 10.1262 10.2647 10.2647 k = 0.2972 0.1716 0.4853 ( 2285 PWs) bands (ev): -34.7452 -34.7452 -16.0176 -16.0176 -15.6490 -15.6490 -15.6320 -15.6320 -3.9063 -3.9063 2.9669 2.9669 3.7831 3.7831 4.6469 4.6469 9.4609 9.4609 10.0541 10.0541 10.1050 10.1050 10.2217 10.2217 k = 0.2901 0.1675 0.4737 ( 2285 PWs) bands (ev): -34.7452 -34.7452 -16.0173 -16.0173 -15.6488 -15.6488 -15.6315 -15.6315 -3.9161 -3.9161 2.9548 2.9548 3.8272 3.8272 4.6559 4.6559 9.5653 9.5653 10.0095 10.0095 10.0832 10.0832 10.1779 10.1779 k = 0.2830 0.1634 0.4622 ( 2279 PWs) bands (ev): -34.7453 -34.7453 -16.0169 -16.0169 -15.6486 -15.6486 -15.6309 -15.6309 -3.9273 -3.9273 2.9479 2.9479 3.8732 3.8732 4.6668 4.6668 9.6665 9.6665 9.9644 9.9644 10.0610 10.0610 10.1351 10.1351 k = 0.2759 0.1593 0.4506 ( 2277 PWs) bands (ev): -34.7453 -34.7453 -16.0166 -16.0166 -15.6483 -15.6483 -15.6304 -15.6304 -3.9399 -3.9399 2.9464 2.9464 3.9208 3.9208 4.6797 4.6797 9.7596 9.7596 9.9189 9.9189 10.0371 10.0371 10.0991 10.0991 k = 0.2689 0.1552 0.4391 ( 2269 PWs) bands (ev): -34.7454 -34.7454 -16.0161 -16.0161 -15.6479 -15.6479 -15.6298 -15.6298 -3.9541 -3.9541 2.9504 2.9504 3.9698 3.9698 4.6948 4.6948 9.8335 9.8335 9.8731 9.8731 10.0048 10.0048 10.0873 10.0873 k = 0.2618 0.1511 0.4275 ( 2277 PWs) bands (ev): -34.7455 -34.7455 -16.0158 -16.0158 -15.6476 -15.6476 -15.6293 -15.6293 -3.9696 -3.9696 2.9600 2.9600 4.0200 4.0200 4.7119 4.7119 9.8271 9.8271 9.8713 9.8713 9.9616 9.9616 10.1170 10.1170 k = 0.2547 0.1471 0.4160 ( 2277 PWs) bands (ev): -34.7455 -34.7455 -16.0153 -16.0153 -15.6471 -15.6471 -15.6288 -15.6288 -3.9865 -3.9865 2.9753 2.9753 4.0714 4.0714 4.7314 4.7314 9.7809 9.7809 9.8738 9.8738 9.9137 9.9137 10.1795 10.1795 k = 0.2476 0.1430 0.4044 ( 2273 PWs) bands (ev): -34.7456 -34.7456 -16.0149 -16.0149 -15.6466 -15.6466 -15.6282 -15.6282 -4.0047 -4.0047 2.9963 2.9963 4.1237 4.1237 4.7531 4.7531 9.7349 9.7349 9.8543 9.8543 9.8673 9.8673 10.2502 10.2502 k = 0.2406 0.1389 0.3928 ( 2273 PWs) bands (ev): -34.7457 -34.7457 -16.0144 -16.0144 -15.6461 -15.6461 -15.6277 -15.6277 -4.0242 -4.0242 3.0229 3.0229 4.1769 4.1769 4.7771 4.7771 9.6890 9.6890 9.8085 9.8085 9.8385 9.8385 10.3100 10.3100 k = 0.2335 0.1348 0.3813 ( 2273 PWs) bands (ev): -34.7457 -34.7457 -16.0138 -16.0138 -15.6454 -15.6454 -15.6272 -15.6272 -4.0448 -4.0448 3.0551 3.0551 4.2308 4.2308 4.8036 4.8036 9.6433 9.6433 9.7568 9.7568 9.8115 9.8115 10.3439 10.3439 k = 0.2264 0.1307 0.3697 ( 2269 PWs) bands (ev): -34.7458 -34.7458 -16.0133 -16.0133 -15.6447 -15.6447 -15.6267 -15.6267 -4.0665 -4.0665 3.0928 3.0928 4.2852 4.2852 4.8324 4.8324 9.5979 9.5979 9.7045 9.7045 9.7831 9.7831 10.3431 10.3431 k = 0.2193 0.1266 0.3582 ( 2271 PWs) bands (ev): -34.7459 -34.7459 -16.0127 -16.0127 -15.6440 -15.6440 -15.6262 -15.6262 -4.0892 -4.0892 3.1360 3.1360 4.3401 4.3401 4.8637 4.8637 9.5531 9.5531 9.6523 9.6523 9.7538 9.7538 10.3105 10.3105 k = 0.2123 0.1226 0.3466 ( 2279 PWs) bands (ev): -34.7460 -34.7460 -16.0122 -16.0122 -15.6433 -15.6433 -15.6258 -15.6258 -4.1127 -4.1127 3.1844 3.1844 4.3954 4.3954 4.8974 4.8974 9.5087 9.5087 9.6002 9.6002 9.7240 9.7240 10.2565 10.2565 k = 0.2052 0.1185 0.3351 ( 2269 PWs) bands (ev): -34.7461 -34.7461 -16.0115 -16.0115 -15.6424 -15.6424 -15.6253 -15.6253 -4.1370 -4.1370 3.2380 3.2380 4.4509 4.4509 4.9335 4.9335 9.4650 9.4650 9.5488 9.5488 9.6940 9.6940 10.1901 10.1901 k = 0.1981 0.1144 0.3235 ( 2269 PWs) bands (ev): -34.7462 -34.7462 -16.0109 -16.0109 -15.6415 -15.6415 -15.6249 -15.6249 -4.1620 -4.1620 3.2966 3.2966 4.5065 4.5065 4.9721 4.9721 9.4220 9.4220 9.4981 9.4981 9.6639 9.6639 10.1172 10.1172 k = 0.1910 0.1103 0.3120 ( 2269 PWs) bands (ev): -34.7462 -34.7462 -16.0103 -16.0103 -15.6406 -15.6406 -15.6245 -15.6245 -4.1875 -4.1875 3.3600 3.3600 4.5622 4.5622 5.0130 5.0130 9.3798 9.3798 9.4483 9.4483 9.6340 9.6340 10.0412 10.0412 k = 0.1840 0.1062 0.3004 ( 2277 PWs) bands (ev): -34.7463 -34.7463 -16.0097 -16.0097 -15.6397 -15.6397 -15.6241 -15.6241 -4.2133 -4.2133 3.4279 3.4279 4.6180 4.6180 5.0561 5.0561 9.3385 9.3385 9.3996 9.3996 9.6042 9.6042 9.9639 9.9639 k = 0.1769 0.1021 0.2889 ( 2269 PWs) bands (ev): -34.7464 -34.7464 -16.0090 -16.0090 -15.6387 -15.6387 -15.6237 -15.6237 -4.2394 -4.2394 3.5002 3.5002 4.6738 4.6738 5.1014 5.1014 9.2981 9.2981 9.3521 9.3521 9.5749 9.5749 9.8867 9.8867 k = 0.1698 0.0980 0.2773 ( 2263 PWs) bands (ev): -34.7465 -34.7465 -16.0083 -16.0083 -15.6376 -15.6376 -15.6233 -15.6233 -4.2656 -4.2656 3.5766 3.5766 4.7296 4.7296 5.1485 5.1485 9.2588 9.2588 9.3060 9.3060 9.5459 9.5459 9.8106 9.8106 k = 0.1627 0.0940 0.2657 ( 2263 PWs) bands (ev): -34.7466 -34.7466 -16.0076 -16.0076 -15.6366 -15.6366 -15.6230 -15.6230 -4.2919 -4.2919 3.6568 3.6568 4.7855 4.7855 5.1975 5.1975 9.2206 9.2206 9.2613 9.2613 9.5173 9.5173 9.7359 9.7359 k = 0.1557 0.0899 0.2542 ( 2259 PWs) bands (ev): -34.7467 -34.7467 -16.0069 -16.0069 -15.6355 -15.6355 -15.6226 -15.6226 -4.3180 -4.3180 3.7405 3.7405 4.8416 4.8416 5.2479 5.2479 9.1835 9.1835 9.2183 9.2183 9.4890 9.4890 9.6634 9.6634 k = 0.1486 0.0858 0.2426 ( 2251 PWs) bands (ev): -34.7468 -34.7468 -16.0063 -16.0063 -15.6344 -15.6344 -15.6223 -15.6223 -4.3439 -4.3439 3.8273 3.8273 4.8978 4.8978 5.2996 5.2996 9.1477 9.1477 9.1770 9.1770 9.4609 9.4609 9.5935 9.5935 k = 0.1415 0.0817 0.2311 ( 2251 PWs) bands (ev): -34.7469 -34.7469 -16.0056 -16.0056 -15.6333 -15.6333 -15.6220 -15.6220 -4.3694 -4.3694 3.9168 3.9168 4.9545 4.9545 5.3522 5.3522 9.1131 9.1131 9.1375 9.1375 9.4323 9.4323 9.5272 9.5272 k = 0.1344 0.0776 0.2195 ( 2255 PWs) bands (ev): -34.7469 -34.7469 -16.0050 -16.0050 -15.6323 -15.6323 -15.6217 -15.6217 -4.3944 -4.3944 4.0087 4.0087 5.0115 5.0115 5.4055 5.4055 9.0798 9.0798 9.0999 9.0999 9.4010 9.4010 9.4669 9.4669 k = 0.1274 0.0735 0.2080 ( 2255 PWs) bands (ev): -34.7470 -34.7470 -16.0043 -16.0043 -15.6312 -15.6312 -15.6215 -15.6215 -4.4188 -4.4188 4.1023 4.1023 5.0693 5.0693 5.4592 5.4592 9.0478 9.0478 9.0643 9.0643 9.3622 9.3622 9.4178 9.4178 k = 0.1203 0.0694 0.1964 ( 2255 PWs) bands (ev): -34.7471 -34.7471 -16.0037 -16.0037 -15.6301 -15.6301 -15.6212 -15.6212 -4.4426 -4.4426 4.1970 4.1970 5.1278 5.1278 5.5130 5.5130 9.0172 9.0172 9.0309 9.0309 9.3131 9.3131 9.3828 9.3828 k = 0.1132 0.0654 0.1849 ( 2257 PWs) bands (ev): -34.7472 -34.7472 -16.0031 -16.0031 -15.6291 -15.6291 -15.6210 -15.6210 -4.4655 -4.4655 4.2923 4.2923 5.1873 5.1873 5.5665 5.5665 8.9879 8.9879 8.9996 8.9996 9.2599 9.2599 9.3557 9.3557 k = 0.1061 0.0613 0.1733 ( 2265 PWs) bands (ev): -34.7473 -34.7473 -16.0026 -16.0026 -15.6281 -15.6281 -15.6208 -15.6208 -4.4875 -4.4875 4.3872 4.3872 5.2480 5.2480 5.6193 5.6193 8.9599 8.9599 8.9704 8.9704 9.2071 9.2071 9.3322 9.3322 k = 0.0991 0.0572 0.1618 ( 2265 PWs) bands (ev): -34.7474 -34.7474 -16.0020 -16.0020 -15.6271 -15.6271 -15.6206 -15.6206 -4.5086 -4.5086 4.4810 4.4810 5.3103 5.3103 5.6713 5.6713 8.9335 8.9335 8.9434 8.9434 9.1565 9.1565 9.3108 9.3108 k = 0.0920 0.0531 0.1502 ( 2263 PWs) bands (ev): -34.7474 -34.7474 -16.0015 -16.0015 -15.6261 -15.6261 -15.6205 -15.6205 -4.5285 -4.5285 4.5726 4.5726 5.3743 5.3743 5.7221 5.7221 8.9088 8.9088 8.9186 8.9186 9.1085 9.1085 9.2908 9.2908 k = 0.0849 0.0490 0.1387 ( 2265 PWs) bands (ev): -34.7475 -34.7475 -16.0010 -16.0010 -15.6252 -15.6252 -15.6203 -15.6203 -4.5473 -4.5473 4.6610 4.6610 5.4402 5.4402 5.7712 5.7712 8.8858 8.8858 8.8956 8.8956 9.0635 9.0635 9.2721 9.2721 k = 0.0778 0.0449 0.1271 ( 2265 PWs) bands (ev): -34.7476 -34.7476 -16.0005 -16.0005 -15.6244 -15.6244 -15.6202 -15.6202 -4.5649 -4.5649 4.7451 4.7451 5.5082 5.5082 5.8184 5.8184 8.8646 8.8646 8.8746 8.8746 9.0215 9.0215 9.2545 9.2545 k = 0.0708 0.0409 0.1155 ( 2253 PWs) bands (ev): -34.7476 -34.7476 -16.0000 -16.0000 -15.6235 -15.6235 -15.6200 -15.6200 -4.5812 -4.5812 4.8238 4.8238 5.5781 5.5781 5.8633 5.8633 8.8454 8.8454 8.8555 8.8555 8.9827 8.9827 9.2377 9.2377 k = 0.0637 0.0368 0.1040 ( 2245 PWs) bands (ev): -34.7477 -34.7477 -15.9996 -15.9996 -15.6227 -15.6227 -15.6198 -15.6198 -4.5961 -4.5961 4.8963 4.8963 5.6496 5.6496 5.9056 5.9056 8.8281 8.8281 8.8382 8.8382 8.9471 8.9471 9.2214 9.2214 k = 0.0566 0.0327 0.0924 ( 2251 PWs) bands (ev): -34.7477 -34.7477 -15.9993 -15.9993 -15.6221 -15.6221 -15.6197 -15.6197 -4.6095 -4.6095 4.9618 4.9618 5.7220 5.7220 5.9448 5.9448 8.8126 8.8126 8.8226 8.8226 8.9145 8.9145 9.2049 9.2049 k = 0.0495 0.0286 0.0809 ( 2253 PWs) bands (ev): -34.7478 -34.7478 -15.9989 -15.9989 -15.6215 -15.6215 -15.6196 -15.6196 -4.6216 -4.6216 5.0197 5.0197 5.7939 5.7939 5.9806 5.9806 8.7990 8.7990 8.8089 8.8089 8.8850 8.8850 9.1869 9.1869 k = 0.0425 0.0245 0.0693 ( 2249 PWs) bands (ev): -34.7478 -34.7478 -15.9986 -15.9986 -15.6209 -15.6209 -15.6196 -15.6196 -4.6321 -4.6321 5.0698 5.0698 5.8637 5.8637 6.0127 6.0127 8.7873 8.7873 8.7969 8.7969 8.8584 8.8584 9.1645 9.1645 k = 0.0354 0.0204 0.0578 ( 2249 PWs) bands (ev): -34.7478 -34.7478 -15.9984 -15.9984 -15.6204 -15.6204 -15.6195 -15.6195 -4.6410 -4.6410 5.1121 5.1121 5.9293 5.9293 6.0405 6.0405 8.7774 8.7774 8.7866 8.7866 8.8344 8.8344 9.1325 9.1325 k = 0.0283 0.0163 0.0462 ( 2249 PWs) bands (ev): -34.7479 -34.7479 -15.9982 -15.9982 -15.6201 -15.6201 -15.6194 -15.6194 -4.6484 -4.6484 5.1464 5.1464 5.9881 5.9881 6.0639 6.0639 8.7693 8.7693 8.7779 8.7779 8.8132 8.8132 9.0885 9.0885 k = 0.0212 0.0123 0.0347 ( 2249 PWs) bands (ev): -34.7479 -34.7479 -15.9980 -15.9980 -15.6198 -15.6198 -15.6194 -15.6194 -4.6542 -4.6542 5.1730 5.1730 6.0376 6.0376 6.0825 6.0825 8.7630 8.7630 8.7705 8.7705 8.7950 8.7950 9.0413 9.0413 k = 0.0142 0.0082 0.0231 ( 2241 PWs) bands (ev): -34.7479 -34.7479 -15.9979 -15.9979 -15.6195 -15.6195 -15.6193 -15.6193 -4.6583 -4.6583 5.1919 5.1919 6.0752 6.0752 6.0959 6.0959 8.7586 8.7586 8.7637 8.7637 8.7814 8.7814 9.0025 9.0025 k = 0.0071 0.0041 0.0116 ( 2233 PWs) bands (ev): -34.7479 -34.7479 -15.9978 -15.9978 -15.6193 -15.6193 -15.6193 -15.6193 -4.6608 -4.6608 5.2032 5.2032 6.0988 6.0988 6.1041 6.1041 8.7560 8.7560 8.7577 8.7577 8.7739 8.7739 8.9782 8.9782 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -34.7479 -34.7479 -15.9977 -15.9977 -15.6193 -15.6193 -15.6193 -15.6193 -4.6616 -4.6616 5.2069 5.2069 6.1068 6.1068 6.1068 6.1068 8.7551 8.7551 8.7551 8.7551 8.7717 8.7717 8.9700 8.9700 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -34.7479 -34.7479 -15.9977 -15.9977 -15.6193 -15.6193 -15.6193 -15.6193 -4.6616 -4.6616 5.2069 5.2069 6.1068 6.1068 6.1068 6.1068 8.7551 8.7551 8.7551 8.7551 8.7717 8.7717 8.9700 8.9700 k = 0.0116 0.0067 0.0047 ( 2229 PWs) bands (ev): -34.7479 -34.7479 -15.9978 -15.9978 -15.6193 -15.6193 -15.6193 -15.6193 -4.6608 -4.6608 5.2031 5.2031 6.0988 6.0988 6.1040 6.1040 8.7567 8.7567 8.7571 8.7571 8.7738 8.7738 8.9784 8.9784 k = 0.0233 0.0134 0.0095 ( 2241 PWs) bands (ev): -34.7479 -34.7479 -15.9979 -15.9979 -15.6195 -15.6195 -15.6193 -15.6193 -4.6583 -4.6583 5.1917 5.1917 6.0752 6.0752 6.0954 6.0954 8.7611 8.7611 8.7630 8.7630 8.7794 8.7794 9.0040 9.0040 k = 0.0349 0.0201 0.0142 ( 2241 PWs) bands (ev): -34.7479 -34.7479 -15.9980 -15.9980 -15.6198 -15.6198 -15.6193 -15.6193 -4.6541 -4.6541 5.1726 5.1726 6.0373 6.0373 6.0814 6.0814 8.7669 8.7669 8.7728 8.7728 8.7879 8.7879 9.0476 9.0476 k = 0.0465 0.0269 0.0190 ( 2241 PWs) bands (ev): -34.7478 -34.7478 -15.9982 -15.9982 -15.6201 -15.6201 -15.6193 -15.6193 -4.6482 -4.6482 5.1456 5.1456 5.9874 5.9874 6.0622 6.0622 8.7723 8.7723 8.7861 8.7861 8.7992 8.7992 9.1090 9.1090 k = 0.0581 0.0336 0.0237 ( 2241 PWs) bands (ev): -34.7478 -34.7478 -15.9984 -15.9984 -15.6205 -15.6205 -15.6194 -15.6194 -4.6408 -4.6408 5.1108 5.1108 5.9277 5.9277 6.0382 6.0382 8.7760 8.7760 8.8026 8.8026 8.8137 8.8137 9.1857 9.1857 k = 0.0698 0.0403 0.0285 ( 2247 PWs) bands (ev): -34.7478 -34.7478 -15.9986 -15.9986 -15.6210 -15.6210 -15.6195 -15.6195 -4.6317 -4.6317 5.0678 5.0678 5.8610 5.8610 6.0097 6.0097 8.7779 8.7779 8.8218 8.8218 8.8314 8.8314 9.2719 9.2719 k = 0.0814 0.0470 0.0332 ( 2244 PWs) bands (ev): -34.7477 -34.7477 -15.9989 -15.9989 -15.6216 -15.6216 -15.6195 -15.6195 -4.6210 -4.6210 5.0166 5.0166 5.7898 5.7898 5.9774 5.9774 8.7786 8.7786 8.8436 8.8436 8.8520 8.8520 9.3469 9.3469 k = 0.0930 0.0537 0.0380 ( 2256 PWs) bands (ev): -34.7477 -34.7477 -15.9993 -15.9993 -15.6223 -15.6223 -15.6196 -15.6196 -4.6088 -4.6088 4.9571 4.9571 5.7163 5.7163 5.9417 5.9417 8.7784 8.7784 8.8676 8.8676 8.8751 8.8751 9.4029 9.4031 k = 0.1047 0.0604 0.0427 ( 2253 PWs) bands (ev): -34.7477 -34.7477 -15.9996 -15.9996 -15.6230 -15.6230 -15.6196 -15.6196 -4.5951 -4.5951 4.8893 4.8893 5.6426 5.6426 5.9030 5.9030 8.7778 8.7778 8.8937 8.8937 8.9006 8.9006 9.4585 9.4586 k = 0.1163 0.0671 0.0475 ( 2253 PWs) bands (ev): -34.7476 -34.7476 -16.0001 -16.0001 -15.6238 -15.6238 -15.6197 -15.6197 -4.5799 -4.5799 4.8136 4.8136 5.5699 5.5699 5.8619 5.8619 8.7773 8.7773 8.9217 8.9217 8.9283 8.9283 9.5181 9.5181 k = 0.1279 0.0738 0.0522 ( 2250 PWs) bands (ev): -34.7475 -34.7475 -16.0005 -16.0005 -15.6247 -15.6247 -15.6198 -15.6198 -4.5633 -4.5633 4.7304 4.7304 5.4995 5.4995 5.8189 5.8189 8.7770 8.7770 8.9516 8.9516 8.9579 8.9579 9.5822 9.5822 k = 0.1395 0.0806 0.0570 ( 2253 PWs) bands (ev): -34.7475 -34.7475 -16.0010 -16.0010 -15.6256 -15.6256 -15.6199 -15.6199 -4.5454 -4.5454 4.6406 4.6406 5.4317 5.4317 5.7743 5.7743 8.7772 8.7772 8.9834 8.9834 8.9895 8.9895 9.6508 9.6508 k = 0.1512 0.0873 0.0617 ( 2253 PWs) bands (ev): -34.7474 -34.7474 -16.0015 -16.0015 -15.6266 -15.6266 -15.6199 -15.6199 -4.5261 -4.5261 4.5451 4.5451 5.3669 5.3669 5.7286 5.7286 8.7782 8.7782 9.0169 9.0169 9.0229 9.0229 9.7236 9.7236 k = 0.1628 0.0940 0.0665 ( 2262 PWs) bands (ev): -34.7474 -34.7474 -16.0021 -16.0021 -15.6277 -15.6277 -15.6201 -15.6201 -4.5057 -4.5057 4.4451 4.4451 5.3050 5.3050 5.6821 5.6821 8.7802 8.7802 9.0522 9.0522 9.0582 9.0582 9.8002 9.8002 k = 0.1744 0.1007 0.0712 ( 2253 PWs) bands (ev): -34.7473 -34.7473 -16.0026 -16.0026 -15.6288 -15.6288 -15.6201 -15.6201 -4.4842 -4.4842 4.3416 4.3416 5.2459 5.2459 5.6353 5.6353 8.7833 8.7833 9.0894 9.0894 9.0953 9.0953 9.8802 9.8802 k = 0.1860 0.1074 0.0760 ( 2253 PWs) bands (ev): -34.7472 -34.7472 -16.0032 -16.0032 -15.6299 -15.6299 -15.6202 -15.6202 -4.4615 -4.4615 4.2356 4.2356 5.1893 5.1893 5.5883 5.5883 8.7877 8.7877 9.1283 9.1283 9.1341 9.1341 9.9632 9.9632 k = 0.1977 0.1141 0.0807 ( 2253 PWs) bands (ev): -34.7471 -34.7471 -16.0038 -16.0038 -15.6311 -15.6311 -15.6203 -15.6203 -4.4380 -4.4380 4.1280 4.1280 5.1350 5.1350 5.5415 5.5415 8.7937 8.7937 9.1690 9.1690 9.1747 9.1747 10.0488 10.0488 k = 0.2093 0.1208 0.0854 ( 2253 PWs) bands (ev): -34.7470 -34.7470 -16.0044 -16.0044 -15.6322 -15.6322 -15.6204 -15.6204 -4.4135 -4.4135 4.0198 4.0198 5.0830 5.0830 5.4950 5.4950 8.8013 8.8013 9.2114 9.2114 9.2170 9.2170 10.1366 10.1366 k = 0.2209 0.1276 0.0902 ( 2256 PWs) bands (ev): -34.7470 -34.7470 -16.0051 -16.0051 -15.6335 -15.6335 -15.6205 -15.6205 -4.3884 -4.3884 3.9115 3.9115 5.0329 5.0329 5.4492 5.4492 8.8106 8.8106 9.2555 9.2555 9.2609 9.2609 10.2261 10.2261 k = 0.2326 0.1343 0.0949 ( 2256 PWs) bands (ev): -34.7469 -34.7469 -16.0057 -16.0057 -15.6347 -15.6347 -15.6206 -15.6206 -4.3625 -4.3625 3.8039 3.8039 4.9849 4.9849 5.4043 5.4043 8.8219 8.8219 9.3012 9.3012 9.3064 9.3064 10.3169 10.3169 k = 0.2442 0.1410 0.0997 ( 2256 PWs) bands (ev): -34.7468 -34.7468 -16.0064 -16.0064 -15.6359 -15.6359 -15.6207 -15.6207 -4.3361 -4.3361 3.6976 3.6976 4.9387 4.9387 5.3603 5.3603 8.8352 8.8352 9.3485 9.3485 9.3535 9.3535 10.4087 10.4087 k = 0.2558 0.1477 0.1044 ( 2259 PWs) bands (ev): -34.7467 -34.7467 -16.0071 -16.0071 -15.6371 -15.6371 -15.6208 -15.6208 -4.3094 -4.3094 3.5929 3.5929 4.8943 4.8943 5.3174 5.3174 8.8506 8.8506 9.3973 9.3973 9.4020 9.4020 10.5009 10.5010 k = 0.2674 0.1544 0.1092 ( 2259 PWs) bands (ev): -34.7466 -34.7466 -16.0077 -16.0077 -15.6383 -15.6383 -15.6209 -15.6209 -4.2823 -4.2823 3.4904 3.4904 4.8518 4.8518 5.2758 5.2758 8.8683 8.8683 9.4475 9.4475 9.4518 9.4518 10.5932 10.5932 k = 0.2791 0.1611 0.1139 ( 2253 PWs) bands (ev): -34.7465 -34.7465 -16.0084 -16.0084 -15.6395 -15.6395 -15.6210 -15.6210 -4.2551 -4.2551 3.3905 3.3905 4.8111 4.8111 5.2357 5.2357 8.8881 8.8881 9.4989 9.4989 9.5029 9.5029 10.6850 10.6850 k = 0.2907 0.1678 0.1187 ( 2259 PWs) bands (ev): -34.7464 -34.7464 -16.0091 -16.0091 -15.6407 -15.6407 -15.6211 -15.6211 -4.2280 -4.2280 3.2934 3.2934 4.7723 4.7723 5.1971 5.1971 8.9103 8.9103 9.5515 9.5515 9.5551 9.5551 10.7755 10.7755 k = 0.3023 0.1745 0.1234 ( 2253 PWs) bands (ev): -34.7464 -34.7464 -16.0097 -16.0097 -15.6418 -15.6418 -15.6212 -15.6212 -4.2009 -4.2009 3.1996 3.1996 4.7353 4.7353 5.1601 5.1601 8.9348 8.9348 9.6051 9.6051 9.6082 9.6082 10.8638 10.8638 k = 0.3140 0.1813 0.1282 ( 2253 PWs) bands (ev): -34.7463 -34.7463 -16.0103 -16.0103 -15.6429 -15.6429 -15.6213 -15.6213 -4.1742 -4.1742 3.1094 3.1094 4.7003 4.7003 5.1248 5.1248 8.9616 8.9616 9.6594 9.6594 9.6620 9.6620 10.9470 10.9470 k = 0.3256 0.1880 0.1329 ( 2247 PWs) bands (ev): -34.7462 -34.7462 -16.0109 -16.0109 -15.6440 -15.6440 -15.6214 -15.6214 -4.1480 -4.1480 3.0230 3.0230 4.6671 4.6671 5.0913 5.0913 8.9908 8.9908 9.7143 9.7143 9.7163 9.7163 11.0162 11.0162 k = 0.3372 0.1947 0.1377 ( 2247 PWs) bands (ev): -34.7461 -34.7461 -16.0115 -16.0115 -15.6450 -15.6450 -15.6214 -15.6214 -4.1224 -4.1224 2.9408 2.9408 4.6360 4.6360 5.0597 5.0597 9.0223 9.0223 9.7696 9.7696 9.7709 9.7709 11.0400 11.0400 k = 0.3488 0.2014 0.1424 ( 2253 PWs) bands (ev): -34.7461 -34.7461 -16.0121 -16.0121 -15.6460 -15.6460 -15.6216 -15.6216 -4.0976 -4.0976 2.8630 2.8630 4.6068 4.6068 5.0300 5.0300 9.0560 9.0560 9.8247 9.8247 9.8254 9.8254 11.0072 11.0072 k = 0.3605 0.2081 0.1472 ( 2259 PWs) bands (ev): -34.7460 -34.7460 -16.0127 -16.0127 -15.6470 -15.6470 -15.6217 -15.6217 -4.0738 -4.0738 2.7897 2.7897 4.5796 4.5796 5.0023 5.0023 9.0917 9.0917 9.8795 9.8795 9.8796 9.8796 10.9508 10.9508 k = 0.3721 0.2148 0.1519 ( 2265 PWs) bands (ev): -34.7459 -34.7459 -16.0132 -16.0132 -15.6479 -15.6479 -15.6218 -15.6218 -4.0511 -4.0511 2.7214 2.7214 4.5545 4.5545 4.9767 4.9767 9.1295 9.1295 9.9327 9.9327 9.9337 9.9337 10.8853 10.8853 k = 0.3837 0.2215 0.1567 ( 2259 PWs) bands (ev): -34.7459 -34.7459 -16.0137 -16.0137 -15.6487 -15.6487 -15.6218 -15.6218 -4.0297 -4.0297 2.6582 2.6582 4.5315 4.5315 4.9531 4.9531 9.1690 9.1690 9.9847 9.9847 9.9866 9.9866 10.8156 10.8156 k = 0.3953 0.2283 0.1614 ( 2265 PWs) bands (ev): -34.7458 -34.7458 -16.0141 -16.0141 -15.6494 -15.6494 -15.6219 -15.6219 -4.0098 -4.0098 2.6003 2.6003 4.5106 4.5106 4.9317 4.9317 9.2099 9.2099 10.0349 10.0349 10.0377 10.0377 10.7440 10.7440 k = 0.4070 0.2350 0.1661 ( 2277 PWs) bands (ev): -34.7458 -34.7458 -16.0146 -16.0146 -15.6502 -15.6502 -15.6220 -15.6220 -3.9914 -3.9914 2.5478 2.5478 4.4918 4.4918 4.9124 4.9124 9.2518 9.2518 10.0826 10.0826 10.0865 10.0865 10.6723 10.6723 k = 0.4186 0.2417 0.1709 ( 2277 PWs) bands (ev): -34.7457 -34.7457 -16.0150 -16.0150 -15.6508 -15.6508 -15.6221 -15.6221 -3.9749 -3.9749 2.5011 2.5011 4.4752 4.4752 4.8953 4.8953 9.2942 9.2942 10.1273 10.1273 10.1323 10.1323 10.6022 10.6022 k = 0.4302 0.2484 0.1756 ( 2283 PWs) bands (ev): -34.7457 -34.7457 -16.0153 -16.0153 -15.6513 -15.6513 -15.6222 -15.6222 -3.9602 -3.9602 2.4603 2.4603 4.4608 4.4608 4.8805 4.8805 9.3362 9.3362 10.1681 10.1681 10.1743 10.1743 10.5350 10.5350 k = 0.4419 0.2551 0.1804 ( 2280 PWs) bands (ev): -34.7457 -34.7457 -16.0156 -16.0156 -15.6518 -15.6518 -15.6222 -15.6222 -3.9476 -3.9476 2.4255 2.4255 4.4486 4.4486 4.8679 4.8679 9.3769 9.3769 10.2042 10.2042 10.2117 10.2117 10.4725 10.4725 k = 0.4535 0.2618 0.1851 ( 2280 PWs) bands (ev): -34.7456 -34.7456 -16.0158 -16.0158 -15.6522 -15.6522 -15.6222 -15.6222 -3.9371 -3.9371 2.3968 2.3968 4.4385 4.4385 4.8576 4.8576 9.4148 9.4148 10.2347 10.2347 10.2438 10.2438 10.4167 10.4167 k = 0.4651 0.2685 0.1899 ( 2271 PWs) bands (ev): -34.7456 -34.7456 -16.0160 -16.0160 -15.6524 -15.6524 -15.6222 -15.6222 -3.9289 -3.9289 2.3744 2.3744 4.4307 4.4307 4.8496 4.8496 9.4480 9.4480 10.2583 10.2583 10.2699 10.2699 10.3703 10.3703 k = 0.4767 0.2752 0.1946 ( 2276 PWs) bands (ev): -34.7456 -34.7456 -16.0161 -16.0161 -15.6526 -15.6526 -15.6222 -15.6222 -3.9229 -3.9229 2.3583 2.3583 4.4251 4.4251 4.8438 4.8438 9.4743 9.4743 10.2731 10.2731 10.2889 10.2889 10.3370 10.3370 k = 0.4884 0.2820 0.1994 ( 2276 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6528 -15.6528 -15.6222 -15.6222 -3.9193 -3.9193 2.3486 2.3486 4.4218 4.4218 4.8403 4.8403 9.4914 9.4914 10.2769 10.2769 10.3007 10.3007 10.3210 10.3210 k = 0.5000 0.2887 0.2041 ( 2276 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6528 -15.6528 -15.6222 -15.6222 -3.9181 -3.9181 2.3454 2.3454 4.4206 4.4206 4.8392 4.8392 9.4973 9.4973 10.2758 10.2758 10.3046 10.3046 10.3178 10.3178 k = 0.5000 0.2887 0.2041 ( 2276 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6528 -15.6528 -15.6222 -15.6222 -3.9181 -3.9181 2.3454 2.3454 4.4206 4.4206 4.8392 4.8392 9.4973 9.4973 10.2758 10.2758 10.3046 10.3046 10.3178 10.3178 k = 0.5040 0.2770 0.2107 ( 2276 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6528 -15.6528 -15.6223 -15.6223 -3.9180 -3.9180 2.3467 2.3467 4.4195 4.4195 4.8378 4.8378 9.4984 9.4984 10.2751 10.2751 10.3057 10.3057 10.3172 10.3172 k = 0.5081 0.2654 0.2173 ( 2270 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6528 -15.6528 -15.6223 -15.6223 -3.9177 -3.9177 2.3508 2.3508 4.4159 4.4159 4.8338 4.8338 9.5016 9.5016 10.2715 10.2715 10.3066 10.3066 10.3194 10.3194 k = 0.5121 0.2538 0.2239 ( 2274 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6527 -15.6527 -15.6225 -15.6225 -3.9172 -3.9172 2.3575 2.3575 4.4098 4.4098 4.8272 4.8272 9.5066 9.5066 10.2616 10.2616 10.3041 10.3041 10.3311 10.3311 k = 0.5161 0.2421 0.2305 ( 2285 PWs) bands (ev): -34.7456 -34.7456 -16.0163 -16.0163 -15.6527 -15.6527 -15.6228 -15.6228 -3.9165 -3.9165 2.3668 2.3668 4.4011 4.4011 4.8184 4.8184 9.5130 9.5130 10.2445 10.2445 10.3011 10.3011 10.3507 10.3507 k = 0.5202 0.2305 0.2370 ( 2283 PWs) bands (ev): -34.7456 -34.7456 -16.0164 -16.0164 -15.6526 -15.6526 -15.6230 -15.6230 -3.9157 -3.9157 2.3788 2.3788 4.3897 4.3897 4.8077 4.8077 9.5201 9.5201 10.2210 10.2210 10.2987 10.2987 10.3771 10.3771 k = 0.5242 0.2188 0.2436 ( 2283 PWs) bands (ev): -34.7455 -34.7455 -16.0164 -16.0164 -15.6526 -15.6526 -15.6234 -15.6234 -3.9146 -3.9146 2.3934 2.3934 4.3754 4.3754 4.7956 4.7956 9.5271 9.5271 10.1928 10.1928 10.2966 10.2966 10.4096 10.4096 k = 0.5282 0.2072 0.2502 ( 2284 PWs) bands (ev): -34.7455 -34.7455 -16.0165 -16.0165 -15.6525 -15.6525 -15.6237 -15.6237 -3.9133 -3.9133 2.4106 2.4106 4.3580 4.3580 4.7825 4.7825 9.5327 9.5327 10.1612 10.1612 10.2948 10.2948 10.4477 10.4477 k = 0.5323 0.1956 0.2568 ( 2278 PWs) bands (ev): -34.7455 -34.7455 -16.0166 -16.0166 -15.6524 -15.6524 -15.6241 -15.6241 -3.9119 -3.9119 2.4303 2.4303 4.3373 4.3373 4.7689 4.7689 9.5358 9.5358 10.1281 10.1281 10.2933 10.2933 10.4911 10.4911 k = 0.5363 0.1839 0.2634 ( 2278 PWs) bands (ev): -34.7455 -34.7455 -16.0167 -16.0167 -15.6522 -15.6522 -15.6246 -15.6246 -3.9104 -3.9104 2.4525 2.4525 4.3133 4.3133 4.7553 4.7553 9.5346 9.5346 10.0955 10.0955 10.2920 10.2920 10.5389 10.5389 k = 0.5403 0.1723 0.2700 ( 2276 PWs) bands (ev): -34.7454 -34.7454 -16.0167 -16.0167 -15.6521 -15.6521 -15.6251 -15.6251 -3.9087 -3.9087 2.4771 2.4771 4.2860 4.2860 4.7420 4.7420 9.5272 9.5272 10.0657 10.0657 10.2912 10.2912 10.5902 10.5902 k = 0.5444 0.1606 0.2766 ( 2271 PWs) bands (ev): -34.7454 -34.7454 -16.0168 -16.0168 -15.6519 -15.6519 -15.6256 -15.6256 -3.9068 -3.9068 2.5041 2.5041 4.2555 4.2555 4.7293 4.7293 9.5118 9.5118 10.0409 10.0409 10.2909 10.2909 10.6439 10.6439 k = 0.5484 0.1490 0.2831 ( 2275 PWs) bands (ev): -34.7454 -34.7454 -16.0170 -16.0170 -15.6518 -15.6518 -15.6262 -15.6262 -3.9049 -3.9049 2.5333 2.5333 4.2219 4.2219 4.7174 4.7174 9.4871 9.4871 10.0229 10.0229 10.2911 10.2911 10.6982 10.6982 k = 0.5524 0.1374 0.2897 ( 2277 PWs) bands (ev): -34.7453 -34.7453 -16.0171 -16.0171 -15.6516 -15.6516 -15.6269 -15.6269 -3.9028 -3.9028 2.5648 2.5648 4.1856 4.1856 4.7064 4.7064 9.4527 9.4527 10.0126 10.0126 10.2920 10.2920 10.7505 10.7505 k = 0.5565 0.1257 0.2963 ( 2279 PWs) bands (ev): -34.7453 -34.7453 -16.0172 -16.0172 -15.6515 -15.6515 -15.6275 -15.6275 -3.9007 -3.9007 2.5983 2.5983 4.1468 4.1468 4.6964 4.6964 9.4092 9.4092 10.0100 10.0100 10.2937 10.2937 10.7975 10.7975 k = 0.5605 0.1141 0.3029 ( 2277 PWs) bands (ev): -34.7453 -34.7453 -16.0174 -16.0174 -15.6513 -15.6513 -15.6282 -15.6282 -3.8985 -3.8985 2.6339 2.6339 4.1060 4.1060 4.6874 4.6874 9.3581 9.3581 10.0140 10.0140 10.2964 10.2964 10.8344 10.8344 k = 0.5645 0.1024 0.3095 ( 2279 PWs) bands (ev): -34.7452 -34.7452 -16.0175 -16.0175 -15.6511 -15.6511 -15.6289 -15.6289 -3.8963 -3.8963 2.6713 2.6713 4.0635 4.0635 4.6794 4.6794 9.3010 9.3010 10.0234 10.0234 10.3000 10.3000 10.8562 10.8562 k = 0.5685 0.0908 0.3161 ( 2276 PWs) bands (ev): -34.7452 -34.7452 -16.0176 -16.0176 -15.6509 -15.6509 -15.6295 -15.6295 -3.8941 -3.8941 2.7104 2.7104 4.0199 4.0199 4.6723 4.6723 9.2397 9.2397 10.0369 10.0369 10.3046 10.3046 10.8601 10.8601 k = 0.5726 0.0792 0.3226 ( 2278 PWs) bands (ev): -34.7452 -34.7452 -16.0178 -16.0178 -15.6507 -15.6507 -15.6302 -15.6302 -3.8919 -3.8919 2.7511 2.7511 3.9755 3.9755 4.6661 4.6661 9.1754 9.1754 10.0534 10.0534 10.3103 10.3103 10.8476 10.8476 k = 0.5766 0.0675 0.3292 ( 2276 PWs) bands (ev): -34.7451 -34.7451 -16.0179 -16.0179 -15.6505 -15.6505 -15.6309 -15.6309 -3.8898 -3.8898 2.7932 2.7932 3.9307 3.9307 4.6607 4.6607 9.1093 9.1093 10.0720 10.0720 10.3172 10.3172 10.8233 10.8233 k = 0.5806 0.0559 0.3358 ( 2278 PWs) bands (ev): -34.7451 -34.7451 -16.0181 -16.0181 -15.6503 -15.6503 -15.6316 -15.6316 -3.8878 -3.8878 2.8364 2.8364 3.8862 3.8862 4.6561 4.6561 9.0423 9.0423 10.0919 10.0919 10.3251 10.3251 10.7919 10.7919 k = 0.5847 0.0442 0.3424 ( 2279 PWs) bands (ev): -34.7451 -34.7451 -16.0182 -16.0182 -15.6501 -15.6501 -15.6322 -15.6322 -3.8858 -3.8858 2.8804 2.8804 3.8423 3.8423 4.6522 4.6522 8.9752 8.9752 10.1123 10.1123 10.3343 10.3343 10.7568 10.7568 k = 0.5887 0.0326 0.3490 ( 2279 PWs) bands (ev): -34.7450 -34.7450 -16.0184 -16.0184 -15.6499 -15.6499 -15.6329 -15.6329 -3.8841 -3.8841 2.9248 2.9248 3.7996 3.7996 4.6492 4.6492 8.9085 8.9085 10.1323 10.1323 10.3446 10.3446 10.7207 10.7207 k = 0.5927 0.0210 0.3556 ( 2283 PWs) bands (ev): -34.7450 -34.7450 -16.0185 -16.0185 -15.6498 -15.6498 -15.6335 -15.6335 -3.8825 -3.8825 2.9692 2.9692 3.7588 3.7588 4.6468 4.6468 8.8427 8.8427 10.1513 10.1513 10.3561 10.3561 10.6854 10.6854 k = 0.5968 0.0093 0.3622 ( 2283 PWs) bands (ev): -34.7450 -34.7450 -16.0187 -16.0187 -15.6496 -15.6496 -15.6340 -15.6340 -3.8811 -3.8811 3.0129 3.0129 3.7206 3.7206 4.6452 4.6452 8.7781 8.7781 10.1682 10.1682 10.3686 10.3686 10.6527 10.6527 k = 0.6008-0.0023 0.3687 ( 2283 PWs) bands (ev): -34.7449 -34.7449 -16.0188 -16.0188 -15.6495 -15.6495 -15.6345 -15.6345 -3.8800 -3.8800 3.0550 3.0550 3.6861 3.6861 4.6444 4.6444 8.7150 8.7150 10.1819 10.1819 10.3823 10.3823 10.6240 10.6240 k = 0.6048-0.0140 0.3753 ( 2279 PWs) bands (ev): -34.7449 -34.7449 -16.0189 -16.0189 -15.6494 -15.6494 -15.6349 -15.6349 -3.8792 -3.8792 3.0942 3.0942 3.6566 3.6566 4.6444 4.6444 8.6536 8.6536 10.1912 10.1912 10.3969 10.3969 10.6010 10.6010 k = 0.6089-0.0256 0.3819 ( 2282 PWs) bands (ev): -34.7449 -34.7449 -16.0190 -16.0190 -15.6493 -15.6493 -15.6353 -15.6353 -3.8787 -3.8787 3.1288 3.1288 3.6339 3.6339 4.6451 4.6451 8.5940 8.5940 10.1950 10.1950 10.4124 10.4124 10.5848 10.5849 k = 0.6129-0.0372 0.3885 ( 2279 PWs) bands (ev): -34.7449 -34.7449 -16.0191 -16.0191 -15.6492 -15.6492 -15.6356 -15.6356 -3.8787 -3.8787 3.1568 3.1568 3.6200 3.6200 4.6467 4.6467 8.5364 8.5364 10.1930 10.1930 10.4288 10.4288 10.5763 10.5763 k = 0.6169-0.0489 0.3951 ( 2277 PWs) bands (ev): -34.7448 -34.7448 -16.0192 -16.0192 -15.6491 -15.6491 -15.6359 -15.6359 -3.8790 -3.8790 3.1763 3.1763 3.6171 3.6171 4.6491 4.6491 8.4808 8.4808 10.1854 10.1854 10.4458 10.4458 10.5752 10.5752 k = 0.6210-0.0605 0.4017 ( 2271 PWs) bands (ev): -34.7448 -34.7448 -16.0192 -16.0192 -15.6491 -15.6491 -15.6361 -15.6361 -3.8799 -3.8799 3.1860 3.1860 3.6263 3.6263 4.6524 4.6524 8.4273 8.4273 10.1734 10.1734 10.4634 10.4634 10.5801 10.5801 k = 0.6250-0.0722 0.4082 ( 2273 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6491 -15.6491 -15.6362 -15.6362 -3.8812 -3.8812 3.1863 3.1863 3.6471 3.6471 4.6567 4.6567 8.3758 8.3758 10.1585 10.1585 10.4813 10.4813 10.5833 10.5835 k = 0.6250-0.0722 0.4082 ( 2273 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6491 -15.6491 -15.6362 -15.6362 -3.8812 -3.8812 3.1863 3.1863 3.6471 3.6471 4.6567 4.6567 8.3758 8.3758 10.1585 10.1585 10.4813 10.4813 10.5833 10.5833 k = 0.6181-0.0682 0.4196 ( 2271 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6490 -15.6490 -15.6362 -15.6362 -3.8811 -3.8811 3.1870 3.1870 3.6479 3.6479 4.6529 4.6529 8.3808 8.3808 10.1527 10.1527 10.4706 10.4706 10.5887 10.5888 k = 0.6111-0.0642 0.4309 ( 2278 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6490 -15.6490 -15.6363 -15.6363 -3.8808 -3.8808 3.1892 3.1892 3.6503 3.6503 4.6418 4.6418 8.3958 8.3958 10.1359 10.1359 10.4442 10.4442 10.5988 10.5988 k = 0.6042-0.0601 0.4423 ( 2274 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6490 -15.6490 -15.6364 -15.6364 -3.8803 -3.8803 3.1927 3.1927 3.6542 3.6542 4.6236 4.6236 8.4204 8.4204 10.1104 10.1104 10.4090 10.4090 10.6083 10.6083 k = 0.5972-0.0561 0.4536 ( 2272 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6488 -15.6488 -15.6365 -15.6365 -3.8795 -3.8795 3.1976 3.1976 3.6596 3.6596 4.5989 4.5989 8.4542 8.4542 10.0787 10.0787 10.3682 10.3682 10.6169 10.6169 k = 0.5903-0.0521 0.4649 ( 2270 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6487 -15.6487 -15.6367 -15.6367 -3.8786 -3.8786 3.2039 3.2039 3.6665 3.6665 4.5681 4.5681 8.4966 8.4966 10.0429 10.0429 10.3230 10.3230 10.6245 10.6245 k = 0.5833-0.0481 0.4763 ( 2262 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6486 -15.6486 -15.6369 -15.6369 -3.8775 -3.8775 3.2114 3.2114 3.6747 3.6747 4.5322 4.5322 8.5470 8.5470 10.0051 10.0051 10.2740 10.2740 10.6308 10.6308 k = 0.5764-0.0441 0.4876 ( 2262 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6484 -15.6484 -15.6371 -15.6371 -3.8763 -3.8763 3.2201 3.2201 3.6843 3.6843 4.4919 4.4919 8.6045 8.6045 9.9667 9.9667 10.2215 10.2215 10.6358 10.6358 k = 0.5694-0.0401 0.4990 ( 2264 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6482 -15.6482 -15.6374 -15.6374 -3.8749 -3.8749 3.2300 3.2300 3.6950 3.6950 4.4482 4.4482 8.6682 8.6682 9.9287 9.9287 10.1658 10.1658 10.6394 10.6394 k = 0.5625-0.0361 0.5103 ( 2263 PWs) bands (ev): -34.7448 -34.7448 -16.0194 -16.0194 -15.6480 -15.6480 -15.6377 -15.6377 -3.8735 -3.8735 3.2408 3.2408 3.7067 3.7067 4.4021 4.4021 8.7375 8.7375 9.8920 9.8920 10.1071 10.1071 10.6420 10.6420 k = 0.5556-0.0321 0.5217 ( 2267 PWs) bands (ev): -34.7448 -34.7448 -16.0194 -16.0194 -15.6478 -15.6478 -15.6380 -15.6380 -3.8720 -3.8720 3.2524 3.2524 3.7191 3.7191 4.3547 4.3547 8.8113 8.8113 9.8572 9.8572 10.0456 10.0456 10.6436 10.6436 k = 0.5486-0.0281 0.5330 ( 2266 PWs) bands (ev): -34.7448 -34.7448 -16.0194 -16.0194 -15.6476 -15.6476 -15.6383 -15.6383 -3.8706 -3.8706 3.2646 3.2646 3.7319 3.7319 4.3072 4.3072 8.8890 8.8890 9.8246 9.8246 9.9817 9.9817 10.6444 10.6444 k = 0.5417-0.0241 0.5443 ( 2272 PWs) bands (ev): -34.7448 -34.7448 -16.0195 -16.0195 -15.6474 -15.6474 -15.6386 -15.6386 -3.8691 -3.8691 3.2772 3.2772 3.7447 3.7447 4.2608 4.2608 8.9697 8.9697 9.7945 9.7945 9.9157 9.9157 10.6446 10.6446 k = 0.5347-0.0200 0.5557 ( 2264 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6472 -15.6472 -15.6389 -15.6389 -3.8678 -3.8678 3.2897 3.2897 3.7569 3.7569 4.2172 4.2172 9.0526 9.0526 9.7668 9.7668 9.8485 9.8485 10.6443 10.6443 k = 0.5278-0.0160 0.5670 ( 2258 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6470 -15.6470 -15.6391 -15.6391 -3.8666 -3.8666 3.3016 3.3016 3.7678 3.7678 4.1781 4.1781 9.1368 9.1368 9.7390 9.7390 9.7829 9.7829 10.6436 10.6436 k = 0.5208-0.0120 0.5784 ( 2258 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6468 -15.6468 -15.6394 -15.6394 -3.8655 -3.8655 3.3124 3.3124 3.7764 3.7764 4.1453 4.1453 9.2213 9.2213 9.6936 9.6936 9.7372 9.7372 10.6428 10.6428 k = 0.5139-0.0080 0.5897 ( 2260 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6467 -15.6467 -15.6395 -15.6395 -3.8647 -3.8647 3.3213 3.3213 3.7821 3.7821 4.1207 4.1207 9.3046 9.3046 9.6264 9.6264 9.7166 9.7166 10.6420 10.6420 k = 0.5069-0.0040 0.6010 ( 2264 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6466 -15.6466 -15.6397 -15.6397 -3.8642 -3.8642 3.3274 3.3274 3.7847 3.7847 4.1059 4.1059 9.3834 9.3834 9.5572 9.5572 9.7047 9.7047 10.6413 10.6413 k = 0.5000-0.0000 0.6124 ( 2268 PWs) bands (ev): -34.7447 -34.7447 -16.0196 -16.0196 -15.6466 -15.6466 -15.6397 -15.6397 -3.8640 -3.8640 3.3296 3.3296 3.7852 3.7852 4.1010 4.1010 9.4327 9.4327 9.5117 9.5117 9.7001 9.7001 10.6410 10.6410 k = 0.5000-0.0000 0.6124 ( 2268 PWs) bands (ev): -34.7447 -34.7447 -16.0196 -16.0196 -15.6466 -15.6466 -15.6397 -15.6397 -3.8640 -3.8640 3.3296 3.3296 3.7852 3.7852 4.1010 4.1010 9.4327 9.4327 9.5117 9.5117 9.7001 9.7001 10.6410 10.6410 k = 0.5000 0.0080 0.6010 ( 2262 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6466 -15.6466 -15.6396 -15.6396 -3.8641 -3.8641 3.3276 3.3276 3.7817 3.7817 4.1071 4.1071 9.4304 9.4304 9.5079 9.5079 9.7106 9.7106 10.6419 10.6419 k = 0.5000 0.0160 0.5897 ( 2256 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6467 -15.6467 -15.6395 -15.6395 -3.8644 -3.8644 3.3212 3.3212 3.7726 3.7726 4.1242 4.1242 9.4233 9.4233 9.5000 9.5000 9.7388 9.7388 10.6447 10.6447 k = 0.5000 0.0241 0.5784 ( 2256 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6468 -15.6468 -15.6392 -15.6392 -3.8649 -3.8649 3.3103 3.3103 3.7609 3.7609 4.1496 4.1496 9.4116 9.4116 9.4932 9.4932 9.7788 9.7788 10.6492 10.6492 k = 0.5000 0.0321 0.5670 ( 2262 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6470 -15.6470 -15.6389 -15.6389 -3.8657 -3.8657 3.2943 3.2943 3.7499 3.7499 4.1806 4.1806 9.3974 9.3974 9.4897 9.4897 9.8265 9.8265 10.6555 10.6555 k = 0.5000 0.0401 0.5557 ( 2266 PWs) bands (ev): -34.7448 -34.7448 -16.0194 -16.0194 -15.6473 -15.6473 -15.6386 -15.6386 -3.8666 -3.8666 3.2729 3.2729 3.7419 3.7419 4.2148 4.2148 9.3833 9.3833 9.4889 9.4889 9.8794 9.8794 10.6635 10.6635 k = 0.5000 0.0481 0.5443 ( 2264 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6475 -15.6475 -15.6381 -15.6381 -3.8677 -3.8677 3.2462 3.2462 3.7386 3.7386 4.2507 4.2507 9.3715 9.3715 9.4901 9.4901 9.9361 9.9361 10.6731 10.6731 k = 0.5000 0.0561 0.5330 ( 2260 PWs) bands (ev): -34.7448 -34.7448 -16.0192 -16.0192 -15.6477 -15.6477 -15.6376 -15.6376 -3.8690 -3.8690 3.2145 3.2145 3.7407 3.7407 4.2872 4.2872 9.3631 9.3631 9.4927 9.4927 9.9954 9.9954 10.6844 10.6844 k = 0.5000 0.0642 0.5217 ( 2260 PWs) bands (ev): -34.7448 -34.7448 -16.0191 -16.0191 -15.6480 -15.6480 -15.6370 -15.6370 -3.8705 -3.8705 3.1787 3.1787 3.7480 3.7480 4.3234 4.3234 9.3590 9.3590 9.4962 9.4962 10.0563 10.0563 10.6971 10.6971 k = 0.5000 0.0722 0.5103 ( 2256 PWs) bands (ev): -34.7448 -34.7448 -16.0189 -16.0189 -15.6482 -15.6482 -15.6364 -15.6364 -3.8722 -3.8722 3.1395 3.1395 3.7604 3.7604 4.3589 4.3589 9.3596 9.3596 9.5004 9.5004 10.1178 10.1178 10.7109 10.7109 k = 0.5000 0.0802 0.4990 ( 2260 PWs) bands (ev): -34.7449 -34.7449 -16.0188 -16.0188 -15.6485 -15.6485 -15.6358 -15.6358 -3.8739 -3.8739 3.0978 3.0978 3.7773 3.7773 4.3932 4.3932 9.3651 9.3651 9.5053 9.5053 10.1785 10.1785 10.7248 10.7251 k = 0.5000 0.0882 0.4876 ( 2262 PWs) bands (ev): -34.7449 -34.7449 -16.0187 -16.0187 -15.6488 -15.6488 -15.6352 -15.6352 -3.8759 -3.8759 3.0544 3.0544 3.7982 3.7982 4.4260 4.4260 9.3757 9.3757 9.5106 9.5106 10.2372 10.2372 10.7259 10.7259 k = 0.5000 0.0962 0.4763 ( 2260 PWs) bands (ev): -34.7449 -34.7449 -16.0186 -16.0186 -15.6491 -15.6491 -15.6345 -15.6345 -3.8779 -3.8779 3.0100 3.0100 3.8226 3.8226 4.4571 4.4571 9.3913 9.3913 9.5163 9.5163 10.2917 10.2917 10.7294 10.7294 k = 0.5000 0.1042 0.4649 ( 2270 PWs) bands (ev): -34.7450 -34.7450 -16.0185 -16.0185 -15.6494 -15.6494 -15.6338 -15.6338 -3.8800 -3.8800 2.9650 2.9650 3.8500 3.8500 4.4865 4.4865 9.4119 9.4119 9.5224 9.5224 10.3394 10.3394 10.7394 10.7394 k = 0.5000 0.1123 0.4536 ( 2270 PWs) bands (ev): -34.7450 -34.7450 -16.0183 -16.0183 -15.6497 -15.6497 -15.6331 -15.6331 -3.8822 -3.8822 2.9201 2.9201 3.8800 3.8800 4.5140 4.5140 9.4371 9.4371 9.5288 9.5288 10.3780 10.3780 10.7584 10.7586 k = 0.5000 0.1203 0.4423 ( 2270 PWs) bands (ev): -34.7450 -34.7450 -16.0182 -16.0182 -15.6499 -15.6499 -15.6324 -15.6324 -3.8845 -3.8845 2.8755 2.8755 3.9121 3.9121 4.5398 4.5398 9.4665 9.4665 9.5358 9.5358 10.4055 10.4055 10.7869 10.7872 k = 0.5000 0.1283 0.4309 ( 2272 PWs) bands (ev): -34.7451 -34.7451 -16.0181 -16.0181 -15.6501 -15.6501 -15.6317 -15.6317 -3.8868 -3.8868 2.8316 2.8316 3.9459 3.9459 4.5637 4.5637 9.4985 9.4985 9.5444 9.5444 10.4220 10.4220 10.8122 10.8122 k = 0.5000 0.1363 0.4196 ( 2274 PWs) bands (ev): -34.7451 -34.7451 -16.0179 -16.0179 -15.6504 -15.6504 -15.6310 -15.6310 -3.8892 -3.8892 2.7886 2.7886 3.9812 3.9812 4.5860 4.5860 9.5268 9.5268 9.5606 9.5606 10.4293 10.4293 10.8224 10.8224 k = 0.5000 0.1443 0.4082 ( 2270 PWs) bands (ev): -34.7452 -34.7452 -16.0178 -16.0178 -15.6506 -15.6506 -15.6302 -15.6302 -3.8915 -3.8915 2.7469 2.7469 4.0173 4.0173 4.6067 4.6067 9.5413 9.5413 9.5940 9.5940 10.4298 10.4298 10.8250 10.8250 k = 0.5000 0.1524 0.3969 ( 2272 PWs) bands (ev): -34.7452 -34.7452 -16.0176 -16.0176 -15.6508 -15.6508 -15.6295 -15.6295 -3.8939 -3.8939 2.7066 2.7066 4.0540 4.0540 4.6260 4.6260 9.5485 9.5485 9.6374 9.6374 10.4256 10.4256 10.8196 10.8196 k = 0.5000 0.1604 0.3856 ( 2274 PWs) bands (ev): -34.7452 -34.7452 -16.0175 -16.0175 -15.6511 -15.6511 -15.6288 -15.6288 -3.8962 -3.8962 2.6678 2.6678 4.0909 4.0909 4.6442 4.6442 9.5534 9.5534 9.6852 9.6852 10.4184 10.4184 10.8048 10.8048 k = 0.5000 0.1684 0.3742 ( 2276 PWs) bands (ev): -34.7453 -34.7453 -16.0173 -16.0173 -15.6513 -15.6513 -15.6282 -15.6282 -3.8985 -3.8985 2.6308 2.6308 4.1274 4.1274 4.6614 4.6614 9.5568 9.5568 9.7358 9.7358 10.4093 10.4093 10.7800 10.7800 k = 0.5000 0.1764 0.3629 ( 2278 PWs) bands (ev): -34.7453 -34.7453 -16.0172 -16.0172 -15.6515 -15.6515 -15.6275 -15.6275 -3.9007 -3.9007 2.5956 2.5956 4.1632 4.1632 4.6777 4.6777 9.5589 9.5589 9.7882 9.7882 10.3991 10.3991 10.7458 10.7458 k = 0.5000 0.1844 0.3515 ( 2278 PWs) bands (ev): -34.7454 -34.7454 -16.0171 -16.0171 -15.6516 -15.6516 -15.6268 -15.6268 -3.9029 -3.9029 2.5624 2.5624 4.1978 4.1978 4.6935 4.6935 9.5597 9.5597 9.8417 9.8417 10.3883 10.3883 10.7041 10.7041 k = 0.5000 0.1925 0.3402 ( 2286 PWs) bands (ev): -34.7454 -34.7454 -16.0170 -16.0170 -15.6518 -15.6518 -15.6263 -15.6263 -3.9049 -3.9049 2.5313 2.5313 4.2308 4.2308 4.7090 4.7090 9.5591 9.5591 9.8954 9.8954 10.3773 10.3773 10.6574 10.6574 k = 0.5000 0.2005 0.3289 ( 2282 PWs) bands (ev): -34.7454 -34.7454 -16.0169 -16.0169 -15.6520 -15.6520 -15.6257 -15.6257 -3.9069 -3.9069 2.5023 2.5023 4.2617 4.2617 4.7241 4.7241 9.5572 9.5572 9.9486 9.9487 10.3666 10.3666 10.6085 10.6085 k = 0.5000 0.2085 0.3175 ( 2282 PWs) bands (ev): -34.7454 -34.7454 -16.0168 -16.0168 -15.6521 -15.6521 -15.6251 -15.6251 -3.9087 -3.9087 2.4757 2.4757 4.2903 4.2903 4.7391 4.7391 9.5537 9.5537 10.0006 10.0006 10.3562 10.3562 10.5597 10.5597 k = 0.5000 0.2165 0.3062 ( 2292 PWs) bands (ev): -34.7455 -34.7455 -16.0167 -16.0167 -15.6523 -15.6523 -15.6246 -15.6246 -3.9104 -3.9104 2.4513 2.4513 4.3161 4.3161 4.7540 4.7540 9.5489 9.5489 10.0505 10.0505 10.3464 10.3464 10.5127 10.5127 k = 0.5000 0.2245 0.2948 ( 2288 PWs) bands (ev): -34.7455 -34.7455 -16.0166 -16.0166 -15.6524 -15.6524 -15.6242 -15.6242 -3.9120 -3.9120 2.4294 2.4294 4.3391 4.3391 4.7685 4.7685 9.5428 9.5428 10.0975 10.0975 10.3374 10.3374 10.4691 10.4691 k = 0.5000 0.2325 0.2835 ( 2280 PWs) bands (ev): -34.7455 -34.7455 -16.0165 -16.0165 -15.6525 -15.6525 -15.6237 -15.6237 -3.9134 -3.9134 2.4099 2.4099 4.3591 4.3591 4.7826 4.7826 9.5357 9.5357 10.1409 10.1409 10.3293 10.3293 10.4299 10.4299 k = 0.5000 0.2406 0.2722 ( 2282 PWs) bands (ev): -34.7455 -34.7455 -16.0164 -16.0164 -15.6526 -15.6526 -15.6233 -15.6233 -3.9146 -3.9146 2.3929 2.3929 4.3761 4.3761 4.7958 4.7958 9.5281 9.5281 10.1797 10.1797 10.3221 10.3221 10.3957 10.3957 k = 0.5000 0.2486 0.2608 ( 2282 PWs) bands (ev): -34.7456 -34.7456 -16.0164 -16.0164 -15.6526 -15.6526 -15.6230 -15.6230 -3.9157 -3.9157 2.3784 2.3784 4.3901 4.3901 4.8080 4.8080 9.5203 9.5203 10.2132 10.2132 10.3161 10.3161 10.3670 10.3670 k = 0.5000 0.2566 0.2495 ( 2280 PWs) bands (ev): -34.7456 -34.7456 -16.0163 -16.0163 -15.6527 -15.6527 -15.6227 -15.6227 -3.9166 -3.9166 2.3666 2.3666 4.4014 4.4014 4.8186 4.8186 9.5130 9.5130 10.2404 10.2404 10.3116 10.3116 10.3442 10.3442 k = 0.5000 0.2646 0.2381 ( 2274 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6527 -15.6527 -15.6225 -15.6225 -3.9172 -3.9172 2.3573 2.3573 4.4099 4.4099 4.8273 4.8273 9.5065 9.5065 10.2601 10.2601 10.3089 10.3089 10.3278 10.3278 k = 0.5000 0.2726 0.2268 ( 2272 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6528 -15.6528 -15.6223 -15.6223 -3.9177 -3.9177 2.3507 2.3507 4.4159 4.4159 4.8338 4.8338 9.5015 9.5015 10.2712 10.2712 10.3077 10.3077 10.3186 10.3186 k = 0.5000 0.2807 0.2155 ( 2276 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6528 -15.6528 -15.6223 -15.6223 -3.9180 -3.9180 2.3467 2.3467 4.4195 4.4195 4.8378 4.8378 9.4984 9.4984 10.2751 10.2751 10.3057 10.3057 10.3172 10.3172 k = 0.5000 0.2887 0.2041 ( 2276 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6528 -15.6528 -15.6222 -15.6222 -3.9181 -3.9181 2.3454 2.3454 4.4206 4.4206 4.8392 4.8392 9.4973 9.4973 10.2758 10.2758 10.3046 10.3046 10.3178 10.3178 k = 0.5000 0.2887 0.2041 ( 2276 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6528 -15.6528 -15.6222 -15.6222 -3.9181 -3.9181 2.3454 2.3454 4.4206 4.4206 4.8392 4.8392 9.4973 9.4973 10.2758 10.2758 10.3046 10.3046 10.3178 10.3178 k = 0.4960 0.2863 0.2173 ( 2276 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6528 -15.6528 -15.6223 -15.6223 -3.9180 -3.9180 2.3467 2.3467 4.4195 4.4195 4.8378 4.8378 9.4984 9.4984 10.2751 10.2751 10.3057 10.3057 10.3172 10.3172 k = 0.4919 0.2840 0.2305 ( 2270 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6528 -15.6528 -15.6223 -15.6223 -3.9177 -3.9177 2.3508 2.3508 4.4159 4.4159 4.8338 4.8338 9.5016 9.5016 10.2715 10.2715 10.3066 10.3066 10.3194 10.3194 k = 0.4879 0.2817 0.2436 ( 2274 PWs) bands (ev): -34.7456 -34.7456 -16.0162 -16.0162 -15.6527 -15.6527 -15.6225 -15.6225 -3.9172 -3.9172 2.3575 2.3575 4.4098 4.4098 4.8272 4.8272 9.5066 9.5066 10.2616 10.2616 10.3041 10.3041 10.3311 10.3311 k = 0.4839 0.2794 0.2568 ( 2285 PWs) bands (ev): -34.7456 -34.7456 -16.0163 -16.0163 -15.6527 -15.6527 -15.6228 -15.6228 -3.9165 -3.9165 2.3668 2.3668 4.4011 4.4011 4.8184 4.8184 9.5130 9.5130 10.2445 10.2445 10.3011 10.3011 10.3507 10.3507 k = 0.4798 0.2770 0.2700 ( 2283 PWs) bands (ev): -34.7456 -34.7456 -16.0164 -16.0164 -15.6526 -15.6526 -15.6230 -15.6230 -3.9157 -3.9157 2.3788 2.3788 4.3897 4.3897 4.8077 4.8077 9.5201 9.5201 10.2210 10.2210 10.2987 10.2987 10.3771 10.3771 k = 0.4758 0.2747 0.2831 ( 2283 PWs) bands (ev): -34.7455 -34.7455 -16.0164 -16.0164 -15.6526 -15.6526 -15.6234 -15.6234 -3.9146 -3.9146 2.3934 2.3934 4.3754 4.3754 4.7956 4.7956 9.5271 9.5271 10.1928 10.1928 10.2966 10.2966 10.4096 10.4096 k = 0.4718 0.2724 0.2963 ( 2284 PWs) bands (ev): -34.7455 -34.7455 -16.0165 -16.0165 -15.6525 -15.6525 -15.6237 -15.6237 -3.9133 -3.9133 2.4106 2.4106 4.3580 4.3580 4.7825 4.7825 9.5327 9.5327 10.1612 10.1612 10.2948 10.2948 10.4477 10.4477 k = 0.4677 0.2701 0.3095 ( 2278 PWs) bands (ev): -34.7455 -34.7455 -16.0166 -16.0166 -15.6524 -15.6524 -15.6241 -15.6241 -3.9119 -3.9119 2.4303 2.4303 4.3373 4.3373 4.7689 4.7689 9.5358 9.5358 10.1281 10.1281 10.2933 10.2933 10.4911 10.4911 k = 0.4637 0.2677 0.3226 ( 2278 PWs) bands (ev): -34.7455 -34.7455 -16.0167 -16.0167 -15.6522 -15.6522 -15.6246 -15.6246 -3.9104 -3.9104 2.4525 2.4525 4.3133 4.3133 4.7553 4.7553 9.5346 9.5346 10.0955 10.0955 10.2920 10.2921 10.5389 10.5389 k = 0.4597 0.2654 0.3358 ( 2276 PWs) bands (ev): -34.7454 -34.7454 -16.0167 -16.0167 -15.6521 -15.6521 -15.6251 -15.6251 -3.9087 -3.9087 2.4771 2.4771 4.2860 4.2860 4.7420 4.7420 9.5272 9.5272 10.0657 10.0657 10.2912 10.2912 10.5902 10.5902 k = 0.4556 0.2631 0.3490 ( 2271 PWs) bands (ev): -34.7454 -34.7454 -16.0168 -16.0168 -15.6519 -15.6519 -15.6256 -15.6256 -3.9068 -3.9068 2.5041 2.5041 4.2555 4.2555 4.7293 4.7293 9.5118 9.5118 10.0409 10.0409 10.2909 10.2909 10.6439 10.6439 k = 0.4516 0.2607 0.3622 ( 2275 PWs) bands (ev): -34.7454 -34.7454 -16.0170 -16.0170 -15.6518 -15.6518 -15.6262 -15.6262 -3.9049 -3.9049 2.5333 2.5333 4.2219 4.2219 4.7174 4.7174 9.4871 9.4871 10.0229 10.0229 10.2911 10.2911 10.6982 10.6982 k = 0.4476 0.2584 0.3753 ( 2277 PWs) bands (ev): -34.7453 -34.7453 -16.0171 -16.0171 -15.6516 -15.6516 -15.6269 -15.6269 -3.9028 -3.9028 2.5648 2.5648 4.1856 4.1856 4.7064 4.7064 9.4527 9.4527 10.0126 10.0126 10.2920 10.2920 10.7505 10.7505 k = 0.4435 0.2561 0.3885 ( 2279 PWs) bands (ev): -34.7453 -34.7453 -16.0172 -16.0172 -15.6515 -15.6515 -15.6275 -15.6275 -3.9007 -3.9007 2.5983 2.5983 4.1468 4.1468 4.6964 4.6964 9.4092 9.4092 10.0100 10.0100 10.2937 10.2937 10.7975 10.7975 k = 0.4395 0.2538 0.4017 ( 2277 PWs) bands (ev): -34.7453 -34.7453 -16.0174 -16.0174 -15.6513 -15.6513 -15.6282 -15.6282 -3.8985 -3.8985 2.6339 2.6339 4.1060 4.1060 4.6874 4.6874 9.3581 9.3581 10.0140 10.0140 10.2964 10.2964 10.8344 10.8344 k = 0.4355 0.2514 0.4148 ( 2279 PWs) bands (ev): -34.7452 -34.7452 -16.0175 -16.0175 -15.6511 -15.6511 -15.6289 -15.6289 -3.8963 -3.8963 2.6713 2.6713 4.0635 4.0635 4.6794 4.6794 9.3010 9.3010 10.0234 10.0234 10.3000 10.3000 10.8562 10.8562 k = 0.4315 0.2491 0.4280 ( 2276 PWs) bands (ev): -34.7452 -34.7452 -16.0176 -16.0176 -15.6509 -15.6509 -15.6295 -15.6295 -3.8941 -3.8941 2.7104 2.7104 4.0199 4.0199 4.6723 4.6723 9.2397 9.2397 10.0369 10.0369 10.3046 10.3046 10.8601 10.8601 k = 0.4274 0.2468 0.4412 ( 2278 PWs) bands (ev): -34.7452 -34.7452 -16.0178 -16.0178 -15.6507 -15.6507 -15.6302 -15.6302 -3.8919 -3.8919 2.7511 2.7511 3.9755 3.9755 4.6661 4.6661 9.1754 9.1754 10.0534 10.0534 10.3103 10.3103 10.8476 10.8476 k = 0.4234 0.2444 0.4543 ( 2276 PWs) bands (ev): -34.7451 -34.7451 -16.0179 -16.0179 -15.6505 -15.6505 -15.6309 -15.6309 -3.8898 -3.8898 2.7932 2.7932 3.9307 3.9307 4.6607 4.6607 9.1093 9.1093 10.0720 10.0720 10.3172 10.3172 10.8233 10.8233 k = 0.4194 0.2421 0.4675 ( 2278 PWs) bands (ev): -34.7451 -34.7451 -16.0181 -16.0181 -15.6503 -15.6503 -15.6316 -15.6316 -3.8878 -3.8878 2.8364 2.8364 3.8862 3.8862 4.6561 4.6561 9.0423 9.0423 10.0919 10.0919 10.3251 10.3251 10.7919 10.7919 k = 0.4153 0.2398 0.4807 ( 2279 PWs) bands (ev): -34.7451 -34.7451 -16.0182 -16.0182 -15.6501 -15.6501 -15.6322 -15.6322 -3.8858 -3.8858 2.8804 2.8804 3.8423 3.8423 4.6522 4.6522 8.9752 8.9752 10.1123 10.1123 10.3343 10.3343 10.7568 10.7568 k = 0.4113 0.2375 0.4938 ( 2279 PWs) bands (ev): -34.7450 -34.7450 -16.0184 -16.0184 -15.6499 -15.6499 -15.6329 -15.6329 -3.8841 -3.8841 2.9248 2.9248 3.7996 3.7996 4.6492 4.6492 8.9085 8.9085 10.1323 10.1323 10.3446 10.3446 10.7207 10.7207 k = 0.4073 0.2351 0.5070 ( 2283 PWs) bands (ev): -34.7450 -34.7450 -16.0185 -16.0185 -15.6498 -15.6498 -15.6335 -15.6335 -3.8825 -3.8825 2.9692 2.9692 3.7588 3.7588 4.6468 4.6468 8.8427 8.8427 10.1513 10.1513 10.3561 10.3561 10.6854 10.6854 k = 0.4032 0.2328 0.5202 ( 2283 PWs) bands (ev): -34.7450 -34.7450 -16.0187 -16.0187 -15.6496 -15.6496 -15.6340 -15.6340 -3.8811 -3.8811 3.0129 3.0129 3.7206 3.7206 4.6452 4.6452 8.7781 8.7781 10.1682 10.1682 10.3686 10.3686 10.6527 10.6527 k = 0.3992 0.2305 0.5334 ( 2283 PWs) bands (ev): -34.7449 -34.7449 -16.0188 -16.0188 -15.6495 -15.6495 -15.6345 -15.6345 -3.8800 -3.8800 3.0550 3.0550 3.6861 3.6861 4.6444 4.6444 8.7150 8.7150 10.1819 10.1819 10.3823 10.3823 10.6240 10.6240 k = 0.3952 0.2281 0.5465 ( 2279 PWs) bands (ev): -34.7449 -34.7449 -16.0189 -16.0189 -15.6494 -15.6494 -15.6349 -15.6349 -3.8792 -3.8792 3.0942 3.0942 3.6566 3.6566 4.6444 4.6444 8.6536 8.6536 10.1912 10.1912 10.3969 10.3969 10.6010 10.6010 k = 0.3911 0.2258 0.5597 ( 2282 PWs) bands (ev): -34.7449 -34.7449 -16.0190 -16.0190 -15.6493 -15.6493 -15.6353 -15.6353 -3.8787 -3.8787 3.1288 3.1288 3.6339 3.6339 4.6451 4.6451 8.5940 8.5940 10.1950 10.1950 10.4124 10.4124 10.5848 10.5848 k = 0.3871 0.2235 0.5729 ( 2279 PWs) bands (ev): -34.7449 -34.7449 -16.0191 -16.0191 -15.6492 -15.6492 -15.6356 -15.6356 -3.8787 -3.8787 3.1568 3.1568 3.6200 3.6200 4.6467 4.6467 8.5364 8.5364 10.1930 10.1930 10.4288 10.4288 10.5763 10.5763 k = 0.3831 0.2212 0.5860 ( 2277 PWs) bands (ev): -34.7448 -34.7448 -16.0192 -16.0192 -15.6491 -15.6491 -15.6359 -15.6359 -3.8790 -3.8790 3.1763 3.1763 3.6171 3.6171 4.6491 4.6491 8.4808 8.4808 10.1854 10.1854 10.4458 10.4458 10.5752 10.5752 k = 0.3790 0.2188 0.5992 ( 2271 PWs) bands (ev): -34.7448 -34.7448 -16.0192 -16.0192 -15.6491 -15.6491 -15.6361 -15.6361 -3.8799 -3.8799 3.1860 3.1860 3.6263 3.6263 4.6524 4.6524 8.4273 8.4273 10.1734 10.1734 10.4634 10.4634 10.5801 10.5801 k = 0.3750 0.2165 0.6124 ( 2273 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6491 -15.6491 -15.6362 -15.6362 -3.8812 -3.8812 3.1863 3.1863 3.6471 3.6471 4.6567 4.6567 8.3758 8.3758 10.1585 10.1585 10.4813 10.4813 10.5833 10.5833 k = 0.6250-0.0722 0.4082 ( 2273 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6491 -15.6491 -15.6362 -15.6362 -3.8812 -3.8812 3.1863 3.1863 3.6471 3.6471 4.6567 4.6567 8.3758 8.3758 10.1585 10.1585 10.4813 10.4813 10.5833 10.5833 k = 0.6181-0.0842 0.4082 ( 2273 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6491 -15.6491 -15.6363 -15.6363 -3.8843 -3.8843 3.1771 3.1771 3.6969 3.6969 4.6653 4.6653 8.2898 8.2898 10.1267 10.1267 10.5096 10.5096 10.5229 10.5229 k = 0.6111-0.0962 0.4082 ( 2269 PWs) bands (ev): -34.7448 -34.7448 -16.0193 -16.0193 -15.6491 -15.6491 -15.6364 -15.6364 -3.8878 -3.8878 3.1641 3.1641 3.7546 3.7546 4.6750 4.6750 8.2057 8.2057 10.0854 10.0854 10.4507 10.4507 10.5405 10.5406 k = 0.6042-0.1083 0.4082 ( 2265 PWs) bands (ev): -34.7448 -34.7448 -16.0194 -16.0194 -15.6491 -15.6491 -15.6364 -15.6364 -3.8917 -3.8917 3.1487 3.1487 3.8178 3.8178 4.6858 4.6858 8.1234 8.1234 10.0350 10.0350 10.3839 10.3839 10.5674 10.5674 k = 0.5972-0.1203 0.4082 ( 2273 PWs) bands (ev): -34.7448 -34.7448 -16.0194 -16.0194 -15.6492 -15.6492 -15.6364 -15.6364 -3.8958 -3.8958 3.1323 3.1323 3.8849 3.8849 4.6976 4.6976 8.0428 8.0428 9.9763 9.9763 10.3202 10.3202 10.5927 10.5927 k = 0.5903-0.1323 0.4082 ( 2271 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6492 -15.6492 -15.6364 -15.6364 -3.9001 -3.9001 3.1157 3.1157 3.9542 3.9542 4.7105 4.7105 7.9641 7.9641 9.9110 9.9110 10.2601 10.2601 10.6163 10.6164 k = 0.5833-0.1443 0.4082 ( 2275 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6493 -15.6493 -15.6363 -15.6363 -3.9045 -3.9045 3.0993 3.0993 4.0244 4.0244 4.7247 4.7247 7.8872 7.8872 9.8409 9.8409 10.2037 10.2037 10.6383 10.6383 k = 0.5764-0.1564 0.4082 ( 2271 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6494 -15.6494 -15.6362 -15.6362 -3.9088 -3.9088 3.0835 3.0835 4.0941 4.0941 4.7403 4.7403 7.8123 7.8123 9.7684 9.7684 10.1512 10.1512 10.6585 10.6585 k = 0.5694-0.1684 0.4082 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6495 -15.6495 -15.6361 -15.6361 -3.9131 -3.9131 3.0686 3.0686 4.1619 4.1619 4.7576 4.7576 7.7397 7.7397 9.6955 9.6955 10.1027 10.1027 10.6769 10.6769 k = 0.5625-0.1804 0.4082 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6496 -15.6496 -15.6359 -15.6359 -3.9172 -3.9172 3.0548 3.0548 4.2264 4.2264 4.7766 4.7766 7.6697 7.6697 9.6243 9.6243 10.0585 10.0585 10.6936 10.6936 k = 0.5556-0.1925 0.4082 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0195 -16.0195 -15.6498 -15.6498 -15.6358 -15.6358 -3.9210 -3.9210 3.0422 3.0422 4.2862 4.2862 4.7976 4.7976 7.6029 7.6029 9.5565 9.5565 10.0185 10.0185 10.7084 10.7085 k = 0.5486-0.2045 0.4082 ( 2270 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6499 -15.6499 -15.6356 -15.6356 -3.9245 -3.9245 3.0310 3.0310 4.3399 4.3399 4.8206 4.8206 7.5399 7.5399 9.4938 9.4938 9.9830 9.9830 10.7215 10.7215 k = 0.5417-0.2165 0.4082 ( 2268 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6500 -15.6500 -15.6355 -15.6355 -3.9277 -3.9277 3.0211 3.0211 4.3865 4.3865 4.8451 4.8451 7.4818 7.4818 9.4372 9.4372 9.9521 9.9521 10.7326 10.7327 k = 0.5347-0.2285 0.4082 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6501 -15.6501 -15.6354 -15.6354 -3.9305 -3.9305 3.0127 3.0127 4.4253 4.4253 4.8702 4.8702 7.4294 7.4294 9.3879 9.3879 9.9257 9.9257 10.7419 10.7423 k = 0.5278-0.2406 0.4082 ( 2266 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6501 -15.6501 -15.6352 -15.6352 -3.9328 -3.9328 3.0057 3.0057 4.4562 4.4562 4.8946 4.8946 7.3842 7.3842 9.3466 9.3466 9.9040 9.9040 10.7493 10.7494 k = 0.5208-0.2526 0.4082 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6502 -15.6502 -15.6352 -15.6352 -3.9347 -3.9347 3.0003 3.0003 4.4794 4.4794 4.9163 4.9163 7.3472 7.3472 9.3139 9.3139 9.8870 9.8870 10.7548 10.7574 k = 0.5139-0.2646 0.4082 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6503 -15.6503 -15.6351 -15.6351 -3.9360 -3.9360 2.9964 2.9964 4.4955 4.4955 4.9336 4.9336 7.3198 7.3198 9.2903 9.2903 9.8749 9.8749 10.7583 10.7592 k = 0.5069-0.2766 0.4082 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6503 -15.6503 -15.6351 -15.6351 -3.9368 -3.9368 2.9941 2.9941 4.5049 4.5049 4.9447 4.9447 7.3029 7.3029 9.2760 9.2760 9.8676 9.8676 10.7604 10.7604 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -34.7447 -34.7447 -16.0194 -16.0194 -15.6503 -15.6503 -15.6350 -15.6350 -3.9371 -3.9371 2.9933 2.9933 4.5080 4.5080 4.9485 4.9485 7.2972 7.2972 9.2712 9.2712 9.8652 9.8652 10.7610 10.7610 Writing output data file CaTe.save init_run : 0.24s CPU 0.59s WALL ( 1 calls) electrons : 87.16s CPU 89.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.10s WALL ( 1 calls) potinit : 0.01s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 87.16s CPU 89.93s 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 : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 333 calls) cegterg : 83.08s CPU 84.41s WALL ( 748 calls) Called by sum_band: Called by *egterg: h_psi : 46.58s CPU 47.66s WALL ( 12738 calls) s_psi : 1.48s CPU 1.50s WALL ( 12738 calls) g_psi : 0.12s CPU 0.10s WALL ( 11657 calls) cdiaghg : 31.84s CPU 32.37s WALL ( 11990 calls) cegterg:over : 2.16s CPU 2.05s WALL ( 11657 calls) cegterg:upda : 1.64s CPU 1.65s WALL ( 11657 calls) cegterg:last : 0.85s CPU 0.85s WALL ( 2023 calls) cdiaghg:chol : 1.74s CPU 1.66s WALL ( 11990 calls) cdiaghg:inve : 0.56s CPU 0.49s WALL ( 11990 calls) cdiaghg:para : 2.01s CPU 2.15s WALL ( 23980 calls) Called by h_psi: h_psi:vloc : 43.24s CPU 44.30s WALL ( 12738 calls) h_psi:vnl : 3.28s CPU 3.30s WALL ( 12738 calls) add_vuspsi : 1.75s CPU 1.84s WALL ( 12738 calls) General routines calbec : 1.50s CPU 1.43s WALL ( 12738 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 40.74s CPU 41.74s WALL ( 567644 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.10s WALL ( 666 calls) Parallel routines fft_scatter : 14.81s CPU 15.12s WALL ( 567667 calls) PWSCF : 1m34.63s CPU 2m 2.74s WALL This run was terminated on: 16:33:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=