Program PWSCF v.5.1.1 starts on 28Aug2015 at 0:35:53 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./SnTe.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 19 5 581 382 60 Max 26 20 6 584 403 65 Sum 1213 931 271 27941 18883 2975 bravais-lattice index = 14 lattice parameter (alat) = 8.3983 a.u. unit-cell volume = 418.8441 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.398256 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 Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Te read from file: /home/autes/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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Te 6.00 127.60000 Te( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 335 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0029851 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0029851 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0029851 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0029851 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0029851 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0029851 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0029851 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0029851 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0029851 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0029851 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0029851 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0029851 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0029851 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0029851 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0029851 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0029851 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0029851 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0029851 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0029851 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0029851 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0029851 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0029851 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0029851 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0029851 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0029851 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0029851 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0029851 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0029851 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0029851 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0029851 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0029851 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0029851 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0029851 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0029851 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0029851 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0029851 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0029851 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0029851 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0029851 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0029851 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0029851 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0029851 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0029851 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0029851 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0029851 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0029851 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0029851 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0029851 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0029851 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029851 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029851 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0029851 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0029851 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0029851 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0029851 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0029851 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0029851 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0029851 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0029851 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0029851 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0029851 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0029851 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0029851 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0029851 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0029851 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0029851 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0029851 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0029851 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0029851 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0029851 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0029851 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0029851 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0029851 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0029851 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0029851 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029851 k( 78) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029851 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029851 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029851 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029851 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029851 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029851 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029851 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029851 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029851 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029851 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029851 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029851 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029851 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029851 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029851 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029851 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029851 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029851 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029851 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029851 k( 98) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029851 k( 99) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029851 k( 100) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029851 k( 101) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029851 k( 102) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029851 k( 103) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029851 k( 104) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029851 k( 105) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029851 k( 106) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029851 k( 107) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029851 k( 108) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029851 k( 109) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029851 k( 110) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029851 k( 111) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029851 k( 112) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029851 k( 113) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029851 k( 114) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029851 k( 115) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029851 k( 116) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029851 k( 117) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029851 k( 118) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029851 k( 119) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029851 k( 120) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029851 k( 121) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029851 k( 122) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029851 k( 123) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029851 k( 124) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029851 k( 125) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029851 k( 126) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029851 k( 127) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029851 k( 128) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029851 k( 129) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029851 k( 130) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029851 k( 131) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029851 k( 132) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029851 k( 133) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029851 k( 134) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029851 k( 135) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029851 k( 136) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029851 k( 137) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029851 k( 138) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029851 k( 139) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029851 k( 140) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029851 k( 141) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029851 k( 142) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029851 k( 143) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029851 k( 144) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029851 k( 145) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029851 k( 146) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029851 k( 147) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029851 k( 148) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029851 k( 149) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029851 k( 150) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029851 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 153) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029851 k( 154) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029851 k( 155) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029851 k( 156) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029851 k( 157) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029851 k( 158) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029851 k( 159) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029851 k( 160) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029851 k( 161) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029851 k( 162) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029851 k( 163) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029851 k( 164) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029851 k( 165) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029851 k( 166) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029851 k( 167) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029851 k( 168) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029851 k( 169) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029851 k( 170) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029851 k( 171) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029851 k( 172) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029851 k( 173) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029851 k( 174) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029851 k( 175) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029851 k( 176) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029851 k( 177) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029851 k( 178) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029851 k( 179) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029851 k( 180) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029851 k( 181) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029851 k( 182) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029851 k( 183) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029851 k( 184) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029851 k( 185) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029851 k( 186) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029851 k( 187) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029851 k( 188) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029851 k( 189) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029851 k( 190) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029851 k( 191) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029851 k( 192) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029851 k( 193) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029851 k( 194) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029851 k( 195) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029851 k( 196) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029851 k( 197) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029851 k( 198) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029851 k( 199) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029851 k( 200) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029851 k( 201) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029851 k( 202) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029851 k( 203) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029851 k( 204) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029851 k( 205) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029851 k( 206) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029851 k( 207) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029851 k( 208) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029851 k( 209) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029851 k( 210) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029851 k( 211) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029851 k( 212) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029851 k( 213) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029851 k( 214) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029851 k( 215) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029851 k( 216) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029851 k( 217) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029851 k( 218) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029851 k( 219) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029851 k( 220) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029851 k( 221) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029851 k( 222) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029851 k( 223) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029851 k( 224) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029851 k( 225) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029851 k( 226) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029851 k( 227) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029851 k( 228) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029851 k( 229) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029851 k( 230) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029851 k( 231) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029851 k( 232) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029851 k( 233) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029851 k( 234) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029851 k( 235) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029851 k( 236) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029851 k( 237) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029851 k( 238) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029851 k( 239) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029851 k( 240) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029851 k( 241) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029851 k( 242) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029851 k( 243) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029851 k( 244) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029851 k( 245) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029851 k( 246) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029851 k( 247) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029851 k( 248) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029851 k( 249) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029851 k( 250) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029851 k( 251) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029851 k( 252) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029851 k( 253) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029851 k( 254) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029851 k( 255) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029851 k( 256) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029851 k( 257) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029851 k( 258) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029851 k( 259) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029851 k( 260) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029851 k( 261) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029851 k( 262) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029851 k( 263) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029851 k( 264) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029851 k( 265) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029851 k( 266) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029851 k( 267) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029851 k( 268) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029851 k( 269) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029851 k( 270) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029851 k( 271) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029851 k( 272) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029851 k( 273) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029851 k( 274) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029851 k( 275) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029851 k( 276) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029851 k( 277) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029851 k( 278) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029851 k( 279) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029851 k( 280) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029851 k( 281) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029851 k( 282) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029851 k( 283) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029851 k( 284) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029851 k( 285) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029851 k( 286) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029851 k( 287) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029851 k( 288) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029851 k( 289) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029851 k( 290) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029851 k( 291) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029851 k( 292) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029851 k( 293) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029851 k( 294) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029851 k( 295) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029851 k( 296) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029851 k( 297) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029851 k( 298) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029851 k( 299) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029851 k( 300) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029851 k( 301) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029851 k( 302) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029851 k( 303) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029851 k( 304) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029851 k( 305) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029851 k( 306) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029851 k( 307) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029851 k( 308) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029851 k( 309) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029851 k( 310) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029851 k( 311) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029851 k( 312) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029851 k( 313) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029851 k( 314) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029851 k( 315) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029851 k( 316) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029851 k( 317) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029851 k( 318) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029851 k( 319) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029851 k( 320) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029851 k( 321) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029851 k( 322) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029851 k( 323) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029851 k( 324) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029851 k( 325) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029851 k( 326) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029851 k( 327) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029851 k( 328) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029851 k( 329) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029851 k( 330) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029851 k( 331) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029851 k( 332) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029851 k( 333) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029851 k( 334) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029851 k( 335) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029851 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 2) = ( 0.0100000 0.0000000 0.0100000), wk = 0.0029851 k( 3) = ( 0.0200000 0.0000000 0.0200000), wk = 0.0029851 k( 4) = ( 0.0300000 0.0000000 0.0300000), wk = 0.0029851 k( 5) = ( 0.0400000 0.0000000 0.0400000), wk = 0.0029851 k( 6) = ( 0.0500000 0.0000000 0.0500000), wk = 0.0029851 k( 7) = ( 0.0600000 0.0000000 0.0600000), wk = 0.0029851 k( 8) = ( 0.0700000 0.0000000 0.0700000), wk = 0.0029851 k( 9) = ( 0.0800000 0.0000000 0.0800000), wk = 0.0029851 k( 10) = ( 0.0900000 0.0000000 0.0900000), wk = 0.0029851 k( 11) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0029851 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0029851 k( 13) = ( 0.1200000 0.0000000 0.1200000), wk = 0.0029851 k( 14) = ( 0.1300000 0.0000000 0.1300000), wk = 0.0029851 k( 15) = ( 0.1400000 0.0000000 0.1400000), wk = 0.0029851 k( 16) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0029851 k( 17) = ( 0.1600000 0.0000000 0.1600000), wk = 0.0029851 k( 18) = ( 0.1700000 0.0000000 0.1700000), wk = 0.0029851 k( 19) = ( 0.1800000 0.0000000 0.1800000), wk = 0.0029851 k( 20) = ( 0.1900000 0.0000000 0.1900000), wk = 0.0029851 k( 21) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0029851 k( 22) = ( 0.2100000 0.0000000 0.2100000), wk = 0.0029851 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0029851 k( 24) = ( 0.2300000 0.0000000 0.2300000), wk = 0.0029851 k( 25) = ( 0.2400000 0.0000000 0.2400000), wk = 0.0029851 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0029851 k( 27) = ( 0.2600000 0.0000000 0.2600000), wk = 0.0029851 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0029851 k( 29) = ( 0.2800000 0.0000000 0.2800000), wk = 0.0029851 k( 30) = ( 0.2900000 0.0000000 0.2900000), wk = 0.0029851 k( 31) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0029851 k( 32) = ( 0.3100000 0.0000000 0.3100000), wk = 0.0029851 k( 33) = ( 0.3200000 0.0000000 0.3200000), wk = 0.0029851 k( 34) = ( 0.3300000 0.0000000 0.3300000), wk = 0.0029851 k( 35) = ( 0.3400000 0.0000000 0.3400000), wk = 0.0029851 k( 36) = ( 0.3500000 0.0000000 0.3500000), wk = 0.0029851 k( 37) = ( 0.3600000 0.0000000 0.3600000), wk = 0.0029851 k( 38) = ( 0.3700000 0.0000000 0.3700000), wk = 0.0029851 k( 39) = ( 0.3800000 0.0000000 0.3800000), wk = 0.0029851 k( 40) = ( 0.3900000 0.0000000 0.3900000), wk = 0.0029851 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0029851 k( 42) = ( 0.4100000 0.0000000 0.4100000), wk = 0.0029851 k( 43) = ( 0.4200000 0.0000000 0.4200000), wk = 0.0029851 k( 44) = ( 0.4300000 0.0000000 0.4300000), wk = 0.0029851 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0029851 k( 46) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0029851 k( 47) = ( 0.4600000 0.0000000 0.4600000), wk = 0.0029851 k( 48) = ( 0.4700000 0.0000000 0.4700000), wk = 0.0029851 k( 49) = ( 0.4800000 0.0000000 0.4800000), wk = 0.0029851 k( 50) = ( 0.4900000 0.0000000 0.4900000), wk = 0.0029851 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029851 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029851 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0029851 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0029851 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0029851 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0029851 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0029851 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0029851 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0029851 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0029851 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0029851 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0029851 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0029851 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0029851 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0029851 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0029851 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0029851 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0029851 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0029851 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0029851 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0029851 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0029851 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0029851 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0029851 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0029851 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0029851 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029851 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029851 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029851 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029851 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029851 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029851 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029851 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029851 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029851 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029851 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029851 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029851 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029851 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029851 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029851 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029851 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029851 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029851 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029851 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029851 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029851 k( 98) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029851 k( 99) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029851 k( 100) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029851 k( 101) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029851 k( 102) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029851 k( 103) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029851 k( 104) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029851 k( 105) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029851 k( 106) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029851 k( 107) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029851 k( 108) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029851 k( 109) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029851 k( 110) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029851 k( 111) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029851 k( 112) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029851 k( 113) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029851 k( 114) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029851 k( 115) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029851 k( 116) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029851 k( 117) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029851 k( 118) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029851 k( 119) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029851 k( 120) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029851 k( 121) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029851 k( 122) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029851 k( 123) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029851 k( 124) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029851 k( 125) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029851 k( 126) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029851 k( 127) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029851 k( 128) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029851 k( 129) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029851 k( 130) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029851 k( 131) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029851 k( 132) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029851 k( 133) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029851 k( 134) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029851 k( 135) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029851 k( 136) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029851 k( 137) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029851 k( 138) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029851 k( 139) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029851 k( 140) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029851 k( 141) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029851 k( 142) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029851 k( 143) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029851 k( 144) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029851 k( 145) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029851 k( 146) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029851 k( 147) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029851 k( 148) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029851 k( 149) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029851 k( 150) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029851 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 153) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029851 k( 154) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029851 k( 155) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029851 k( 156) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029851 k( 157) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029851 k( 158) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029851 k( 159) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029851 k( 160) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029851 k( 161) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029851 k( 162) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029851 k( 163) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029851 k( 164) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029851 k( 165) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029851 k( 166) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029851 k( 167) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029851 k( 168) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029851 k( 169) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029851 k( 170) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029851 k( 171) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029851 k( 172) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029851 k( 173) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029851 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029851 k( 175) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029851 k( 176) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029851 k( 177) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029851 k( 178) = ( 0.2954545 0.2954546 0.2954546), wk = 0.0029851 k( 179) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029851 k( 180) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029851 k( 181) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029851 k( 182) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029851 k( 183) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029851 k( 184) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029851 k( 185) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029851 k( 186) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029851 k( 187) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029851 k( 188) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029851 k( 189) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029851 k( 190) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029851 k( 191) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029851 k( 192) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029851 k( 193) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029851 k( 194) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029851 k( 195) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029851 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029851 k( 197) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029851 k( 198) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029851 k( 199) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029851 k( 200) = ( 0.5120968 0.4758065 0.5120968), wk = 0.0029851 k( 201) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029851 k( 202) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029851 k( 203) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029851 k( 204) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029851 k( 205) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029851 k( 206) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029851 k( 207) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029851 k( 208) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029851 k( 209) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029851 k( 210) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029851 k( 211) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029851 k( 212) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029851 k( 213) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029851 k( 214) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029851 k( 215) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0029851 k( 216) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029851 k( 217) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029851 k( 218) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029851 k( 219) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029851 k( 220) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029851 k( 221) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029851 k( 222) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029851 k( 223) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029851 k( 224) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029851 k( 225) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0029851 k( 226) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029851 k( 227) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029851 k( 228) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029851 k( 229) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029851 k( 230) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029851 k( 231) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029851 k( 232) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029851 k( 233) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029851 k( 234) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029851 k( 235) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029851 k( 236) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029851 k( 237) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029851 k( 238) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029851 k( 239) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029851 k( 240) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029851 k( 241) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029851 k( 242) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029851 k( 243) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029851 k( 244) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029851 k( 245) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029851 k( 246) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029851 k( 247) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029851 k( 248) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029851 k( 249) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029851 k( 250) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029851 k( 251) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029851 k( 252) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029851 k( 253) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029851 k( 254) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029851 k( 255) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029851 k( 256) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029851 k( 257) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029851 k( 258) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029851 k( 259) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029851 k( 260) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029851 k( 261) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029851 k( 262) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029851 k( 263) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029851 k( 264) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029851 k( 265) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029851 k( 266) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029851 k( 267) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029851 k( 268) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029851 k( 269) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029851 k( 270) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029851 k( 271) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029851 k( 272) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029851 k( 273) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029851 k( 274) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029851 k( 275) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029851 k( 276) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029851 k( 277) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029851 k( 278) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029851 k( 279) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029851 k( 280) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029851 k( 281) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029851 k( 282) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029851 k( 283) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029851 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029851 k( 285) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029851 k( 286) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029851 k( 287) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029851 k( 288) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029851 k( 289) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029851 k( 290) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029851 k( 291) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029851 k( 292) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029851 k( 293) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029851 k( 294) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029851 k( 295) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029851 k( 296) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029851 k( 297) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029851 k( 298) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029851 k( 299) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029851 k( 300) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029851 k( 301) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029851 k( 302) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029851 k( 303) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029851 k( 304) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029851 k( 305) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029851 k( 306) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029851 k( 307) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029851 k( 308) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029851 k( 309) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029851 k( 310) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029851 k( 311) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029851 k( 312) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029851 k( 313) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029851 k( 314) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029851 k( 315) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029851 k( 316) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029851 k( 317) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029851 k( 318) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029851 k( 319) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029851 k( 320) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029851 k( 321) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029851 k( 322) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029851 k( 323) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029851 k( 324) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029851 k( 325) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029851 k( 326) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029851 k( 327) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029851 k( 328) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029851 k( 329) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029851 k( 330) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029851 k( 331) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029851 k( 332) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029851 k( 333) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029851 k( 334) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029851 k( 335) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029851 Dense grid: 27941 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18883 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 100, 28) NL pseudopotentials 0.05 Mb ( 50, 68) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 582) G-vector shells 0.00 Mb ( 217) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 100, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 68, 2, 28) The potential is recalculated from file : ./SnTe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.5 secs Computing kpt #: 2 total cpu time spent up to now is 41.9 secs Computing kpt #: 3 total cpu time spent up to now is 42.3 secs Computing kpt #: 4 total cpu time spent up to now is 42.6 secs Computing kpt #: 5 total cpu time spent up to now is 43.0 secs Computing kpt #: 6 total cpu time spent up to now is 43.3 secs Computing kpt #: 7 total cpu time spent up to now is 43.6 secs Computing kpt #: 8 total cpu time spent up to now is 44.0 secs Computing kpt #: 9 total cpu time spent up to now is 44.4 secs Computing kpt #: 10 total cpu time spent up to now is 44.8 secs Computing kpt #: 11 total cpu time spent up to now is 45.2 secs Computing kpt #: 12 total cpu time spent up to now is 45.7 secs Computing kpt #: 13 total cpu time spent up to now is 46.2 secs Computing kpt #: 14 total cpu time spent up to now is 46.8 secs Computing kpt #: 15 total cpu time spent up to now is 47.3 secs Computing kpt #: 16 total cpu time spent up to now is 47.8 secs Computing kpt #: 17 total cpu time spent up to now is 48.2 secs Computing kpt #: 18 total cpu time spent up to now is 48.6 secs Computing kpt #: 19 total cpu time spent up to now is 49.0 secs Computing kpt #: 20 total cpu time spent up to now is 49.4 secs Computing kpt #: 21 total cpu time spent up to now is 49.8 secs Computing kpt #: 22 total cpu time spent up to now is 50.1 secs Computing kpt #: 23 total cpu time spent up to now is 50.4 secs Computing kpt #: 24 total cpu time spent up to now is 50.7 secs Computing kpt #: 25 total cpu time spent up to now is 51.1 secs Computing kpt #: 26 total cpu time spent up to now is 51.4 secs Computing kpt #: 27 total cpu time spent up to now is 51.8 secs Computing kpt #: 28 total cpu time spent up to now is 52.2 secs Computing kpt #: 29 total cpu time spent up to now is 52.7 secs Computing kpt #: 30 total cpu time spent up to now is 53.1 secs Computing kpt #: 31 total cpu time spent up to now is 53.6 secs Computing kpt #: 32 total cpu time spent up to now is 54.1 secs Computing kpt #: 33 total cpu time spent up to now is 54.6 secs Computing kpt #: 34 total cpu time spent up to now is 55.3 secs Computing kpt #: 35 total cpu time spent up to now is 55.9 secs Computing kpt #: 36 total cpu time spent up to now is 56.7 secs Computing kpt #: 37 total cpu time spent up to now is 57.1 secs Computing kpt #: 38 total cpu time spent up to now is 57.4 secs Computing kpt #: 39 total cpu time spent up to now is 57.8 secs Computing kpt #: 40 total cpu time spent up to now is 58.1 secs Computing kpt #: 41 total cpu time spent up to now is 58.5 secs Computing kpt #: 42 total cpu time spent up to now is 58.8 secs Computing kpt #: 43 total cpu time spent up to now is 59.1 secs Computing kpt #: 44 total cpu time spent up to now is 59.5 secs Computing kpt #: 45 total cpu time spent up to now is 59.8 secs Computing kpt #: 46 total cpu time spent up to now is 60.1 secs Computing kpt #: 47 total cpu time spent up to now is 60.5 secs Computing kpt #: 48 total cpu time spent up to now is 61.0 secs Computing kpt #: 49 total cpu time spent up to now is 61.4 secs Computing kpt #: 50 total cpu time spent up to now is 61.8 secs Computing kpt #: 51 total cpu time spent up to now is 62.2 secs Computing kpt #: 52 total cpu time spent up to now is 62.5 secs Computing kpt #: 53 total cpu time spent up to now is 62.9 secs Computing kpt #: 54 total cpu time spent up to now is 63.2 secs Computing kpt #: 55 total cpu time spent up to now is 63.6 secs Computing kpt #: 56 total cpu time spent up to now is 63.9 secs Computing kpt #: 57 total cpu time spent up to now is 64.3 secs Computing kpt #: 58 total cpu time spent up to now is 64.7 secs Computing kpt #: 59 total cpu time spent up to now is 65.1 secs Computing kpt #: 60 total cpu time spent up to now is 65.6 secs Computing kpt #: 61 total cpu time spent up to now is 66.0 secs Computing kpt #: 62 total cpu time spent up to now is 66.5 secs Computing kpt #: 63 total cpu time spent up to now is 66.8 secs Computing kpt #: 64 total cpu time spent up to now is 67.1 secs Computing kpt #: 65 total cpu time spent up to now is 67.5 secs Computing kpt #: 66 total cpu time spent up to now is 67.8 secs Computing kpt #: 67 total cpu time spent up to now is 68.2 secs Computing kpt #: 68 total cpu time spent up to now is 68.6 secs Computing kpt #: 69 total cpu time spent up to now is 69.0 secs Computing kpt #: 70 total cpu time spent up to now is 69.4 secs Computing kpt #: 71 total cpu time spent up to now is 69.8 secs Computing kpt #: 72 total cpu time spent up to now is 70.2 secs Computing kpt #: 73 total cpu time spent up to now is 70.7 secs Computing kpt #: 74 total cpu time spent up to now is 71.2 secs Computing kpt #: 75 total cpu time spent up to now is 71.6 secs Computing kpt #: 76 total cpu time spent up to now is 72.1 secs Computing kpt #: 77 total cpu time spent up to now is 72.4 secs Computing kpt #: 78 total cpu time spent up to now is 72.8 secs Computing kpt #: 79 total cpu time spent up to now is 73.2 secs Computing kpt #: 80 total cpu time spent up to now is 73.6 secs Computing kpt #: 81 total cpu time spent up to now is 74.0 secs Computing kpt #: 82 total cpu time spent up to now is 74.4 secs Computing kpt #: 83 total cpu time spent up to now is 74.8 secs Computing kpt #: 84 total cpu time spent up to now is 75.4 secs Computing kpt #: 85 total cpu time spent up to now is 76.0 secs Computing kpt #: 86 total cpu time spent up to now is 76.6 secs Computing kpt #: 87 total cpu time spent up to now is 77.1 secs Computing kpt #: 88 total cpu time spent up to now is 77.7 secs Computing kpt #: 89 total cpu time spent up to now is 78.6 secs Computing kpt #: 90 total cpu time spent up to now is 79.1 secs Computing kpt #: 91 total cpu time spent up to now is 79.7 secs Computing kpt #: 92 total cpu time spent up to now is 80.3 secs Computing kpt #: 93 total cpu time spent up to now is 80.6 secs Computing kpt #: 94 total cpu time spent up to now is 81.2 secs Computing kpt #: 95 total cpu time spent up to now is 81.5 secs Computing kpt #: 96 total cpu time spent up to now is 82.1 secs Computing kpt #: 97 total cpu time spent up to now is 82.7 secs Computing kpt #: 98 total cpu time spent up to now is 83.3 secs Computing kpt #: 99 total cpu time spent up to now is 83.6 secs Computing kpt #: 100 total cpu time spent up to now is 84.0 secs Computing kpt #: 101 total cpu time spent up to now is 84.3 secs Computing kpt #: 102 total cpu time spent up to now is 84.6 secs Computing kpt #: 103 total cpu time spent up to now is 85.0 secs Computing kpt #: 104 total cpu time spent up to now is 85.4 secs Computing kpt #: 105 total cpu time spent up to now is 85.8 secs Computing kpt #: 106 total cpu time spent up to now is 86.2 secs Computing kpt #: 107 total cpu time spent up to now is 86.6 secs Computing kpt #: 108 total cpu time spent up to now is 87.0 secs Computing kpt #: 109 total cpu time spent up to now is 87.5 secs Computing kpt #: 110 total cpu time spent up to now is 88.0 secs Computing kpt #: 111 total cpu time spent up to now is 88.6 secs Computing kpt #: 112 total cpu time spent up to now is 89.1 secs Computing kpt #: 113 total cpu time spent up to now is 89.6 secs Computing kpt #: 114 total cpu time spent up to now is 90.0 secs Computing kpt #: 115 total cpu time spent up to now is 90.5 secs Computing kpt #: 116 total cpu time spent up to now is 90.9 secs Computing kpt #: 117 total cpu time spent up to now is 91.4 secs Computing kpt #: 118 total cpu time spent up to now is 91.7 secs Computing kpt #: 119 total cpu time spent up to now is 92.0 secs Computing kpt #: 120 total cpu time spent up to now is 92.4 secs Computing kpt #: 121 total cpu time spent up to now is 92.7 secs Computing kpt #: 122 total cpu time spent up to now is 93.1 secs Computing kpt #: 123 total cpu time spent up to now is 93.4 secs Computing kpt #: 124 total cpu time spent up to now is 93.8 secs Computing kpt #: 125 total cpu time spent up to now is 94.3 secs Computing kpt #: 126 total cpu time spent up to now is 94.7 secs Computing kpt #: 127 total cpu time spent up to now is 95.2 secs Computing kpt #: 128 total cpu time spent up to now is 95.6 secs Computing kpt #: 129 total cpu time spent up to now is 96.0 secs Computing kpt #: 130 total cpu time spent up to now is 96.4 secs Computing kpt #: 131 total cpu time spent up to now is 96.9 secs Computing kpt #: 132 total cpu time spent up to now is 97.3 secs Computing kpt #: 133 total cpu time spent up to now is 97.9 secs Computing kpt #: 134 total cpu time spent up to now is 98.3 secs Computing kpt #: 135 total cpu time spent up to now is 98.9 secs Computing kpt #: 136 total cpu time spent up to now is 99.5 secs Computing kpt #: 137 total cpu time spent up to now is 100.2 secs Computing kpt #: 138 total cpu time spent up to now is 100.7 secs Computing kpt #: 139 total cpu time spent up to now is 101.2 secs Computing kpt #: 140 total cpu time spent up to now is 101.8 secs Computing kpt #: 141 total cpu time spent up to now is 102.4 secs Computing kpt #: 142 total cpu time spent up to now is 102.9 secs Computing kpt #: 143 total cpu time spent up to now is 103.3 secs Computing kpt #: 144 total cpu time spent up to now is 103.7 secs Computing kpt #: 145 total cpu time spent up to now is 104.1 secs Computing kpt #: 146 total cpu time spent up to now is 104.5 secs Computing kpt #: 147 total cpu time spent up to now is 105.0 secs Computing kpt #: 148 total cpu time spent up to now is 105.5 secs Computing kpt #: 149 total cpu time spent up to now is 105.9 secs Computing kpt #: 150 total cpu time spent up to now is 106.3 secs Computing kpt #: 151 total cpu time spent up to now is 106.6 secs Computing kpt #: 152 total cpu time spent up to now is 107.0 secs Computing kpt #: 153 total cpu time spent up to now is 107.3 secs Computing kpt #: 154 total cpu time spent up to now is 107.6 secs Computing kpt #: 155 total cpu time spent up to now is 108.0 secs Computing kpt #: 156 total cpu time spent up to now is 108.3 secs Computing kpt #: 157 total cpu time spent up to now is 108.6 secs Computing kpt #: 158 total cpu time spent up to now is 109.0 secs Computing kpt #: 159 total cpu time spent up to now is 109.3 secs Computing kpt #: 160 total cpu time spent up to now is 109.7 secs Computing kpt #: 161 total cpu time spent up to now is 110.2 secs Computing kpt #: 162 total cpu time spent up to now is 110.7 secs Computing kpt #: 163 total cpu time spent up to now is 111.1 secs Computing kpt #: 164 total cpu time spent up to now is 111.7 secs Computing kpt #: 165 total cpu time spent up to now is 112.2 secs Computing kpt #: 166 total cpu time spent up to now is 112.8 secs Computing kpt #: 167 total cpu time spent up to now is 113.3 secs Computing kpt #: 168 total cpu time spent up to now is 113.7 secs Computing kpt #: 169 total cpu time spent up to now is 114.3 secs Computing kpt #: 170 total cpu time spent up to now is 114.8 secs Computing kpt #: 171 total cpu time spent up to now is 115.5 secs Computing kpt #: 172 total cpu time spent up to now is 116.1 secs Computing kpt #: 173 total cpu time spent up to now is 116.7 secs Computing kpt #: 174 total cpu time spent up to now is 117.2 secs Computing kpt #: 175 total cpu time spent up to now is 117.8 secs Computing kpt #: 176 total cpu time spent up to now is 118.3 secs Computing kpt #: 177 total cpu time spent up to now is 118.9 secs Computing kpt #: 178 total cpu time spent up to now is 119.4 secs Computing kpt #: 179 total cpu time spent up to now is 119.9 secs Computing kpt #: 180 total cpu time spent up to now is 120.4 secs Computing kpt #: 181 total cpu time spent up to now is 121.0 secs Computing kpt #: 182 total cpu time spent up to now is 121.5 secs Computing kpt #: 183 total cpu time spent up to now is 121.9 secs Computing kpt #: 184 total cpu time spent up to now is 122.4 secs Computing kpt #: 185 total cpu time spent up to now is 122.8 secs Computing kpt #: 186 total cpu time spent up to now is 123.3 secs Computing kpt #: 187 total cpu time spent up to now is 123.7 secs Computing kpt #: 188 total cpu time spent up to now is 124.7 secs Computing kpt #: 189 total cpu time spent up to now is 125.2 secs Computing kpt #: 190 total cpu time spent up to now is 125.6 secs Computing kpt #: 191 total cpu time spent up to now is 126.1 secs Computing kpt #: 192 total cpu time spent up to now is 126.5 secs Computing kpt #: 193 total cpu time spent up to now is 126.9 secs Computing kpt #: 194 total cpu time spent up to now is 127.3 secs Computing kpt #: 195 total cpu time spent up to now is 127.7 secs Computing kpt #: 196 total cpu time spent up to now is 128.1 secs Computing kpt #: 197 total cpu time spent up to now is 128.4 secs Computing kpt #: 198 total cpu time spent up to now is 128.8 secs Computing kpt #: 199 total cpu time spent up to now is 129.4 secs Computing kpt #: 200 total cpu time spent up to now is 129.9 secs Computing kpt #: 201 total cpu time spent up to now is 130.3 secs Computing kpt #: 202 total cpu time spent up to now is 130.8 secs Computing kpt #: 203 total cpu time spent up to now is 131.5 secs Computing kpt #: 204 total cpu time spent up to now is 132.0 secs Computing kpt #: 205 total cpu time spent up to now is 132.6 secs Computing kpt #: 206 total cpu time spent up to now is 133.2 secs Computing kpt #: 207 total cpu time spent up to now is 133.7 secs Computing kpt #: 208 total cpu time spent up to now is 134.3 secs Computing kpt #: 209 total cpu time spent up to now is 134.8 secs Computing kpt #: 210 total cpu time spent up to now is 135.2 secs Computing kpt #: 211 total cpu time spent up to now is 135.7 secs Computing kpt #: 212 total cpu time spent up to now is 136.1 secs Computing kpt #: 213 total cpu time spent up to now is 136.5 secs Computing kpt #: 214 total cpu time spent up to now is 137.0 secs Computing kpt #: 215 total cpu time spent up to now is 137.4 secs Computing kpt #: 216 total cpu time spent up to now is 137.8 secs Computing kpt #: 217 total cpu time spent up to now is 138.2 secs Computing kpt #: 218 total cpu time spent up to now is 138.6 secs Computing kpt #: 219 total cpu time spent up to now is 139.0 secs Computing kpt #: 220 total cpu time spent up to now is 139.5 secs Computing kpt #: 221 total cpu time spent up to now is 139.9 secs Computing kpt #: 222 total cpu time spent up to now is 140.2 secs Computing kpt #: 223 total cpu time spent up to now is 140.6 secs Computing kpt #: 224 total cpu time spent up to now is 141.0 secs Computing kpt #: 225 total cpu time spent up to now is 141.3 secs Computing kpt #: 226 total cpu time spent up to now is 141.6 secs Computing kpt #: 227 total cpu time spent up to now is 142.0 secs Computing kpt #: 228 total cpu time spent up to now is 142.3 secs Computing kpt #: 229 total cpu time spent up to now is 142.7 secs Computing kpt #: 230 total cpu time spent up to now is 143.0 secs Computing kpt #: 231 total cpu time spent up to now is 143.6 secs Computing kpt #: 232 total cpu time spent up to now is 144.3 secs Computing kpt #: 233 total cpu time spent up to now is 145.0 secs Computing kpt #: 234 total cpu time spent up to now is 145.7 secs Computing kpt #: 235 total cpu time spent up to now is 146.4 secs Computing kpt #: 236 total cpu time spent up to now is 147.2 secs Computing kpt #: 237 total cpu time spent up to now is 147.7 secs Computing kpt #: 238 total cpu time spent up to now is 148.3 secs Computing kpt #: 239 total cpu time spent up to now is 149.0 secs Computing kpt #: 240 total cpu time spent up to now is 149.6 secs Computing kpt #: 241 total cpu time spent up to now is 150.1 secs Computing kpt #: 242 total cpu time spent up to now is 150.6 secs Computing kpt #: 243 total cpu time spent up to now is 151.0 secs Computing kpt #: 244 total cpu time spent up to now is 151.4 secs Computing kpt #: 245 total cpu time spent up to now is 151.8 secs Computing kpt #: 246 total cpu time spent up to now is 152.2 secs Computing kpt #: 247 total cpu time spent up to now is 152.5 secs Computing kpt #: 248 total cpu time spent up to now is 152.9 secs Computing kpt #: 249 total cpu time spent up to now is 153.3 secs Computing kpt #: 250 total cpu time spent up to now is 153.6 secs Computing kpt #: 251 total cpu time spent up to now is 154.0 secs Computing kpt #: 252 total cpu time spent up to now is 154.3 secs Computing kpt #: 253 total cpu time spent up to now is 154.7 secs Computing kpt #: 254 total cpu time spent up to now is 155.1 secs Computing kpt #: 255 total cpu time spent up to now is 155.6 secs Computing kpt #: 256 total cpu time spent up to now is 156.0 secs Computing kpt #: 257 total cpu time spent up to now is 156.5 secs Computing kpt #: 258 total cpu time spent up to now is 157.1 secs Computing kpt #: 259 total cpu time spent up to now is 157.5 secs Computing kpt #: 260 total cpu time spent up to now is 157.9 secs Computing kpt #: 261 total cpu time spent up to now is 158.2 secs Computing kpt #: 262 total cpu time spent up to now is 158.6 secs Computing kpt #: 263 total cpu time spent up to now is 158.9 secs Computing kpt #: 264 total cpu time spent up to now is 159.2 secs Computing kpt #: 265 total cpu time spent up to now is 159.5 secs Computing kpt #: 266 total cpu time spent up to now is 159.9 secs Computing kpt #: 267 total cpu time spent up to now is 160.3 secs Computing kpt #: 268 total cpu time spent up to now is 160.8 secs Computing kpt #: 269 total cpu time spent up to now is 161.2 secs Computing kpt #: 270 total cpu time spent up to now is 161.6 secs Computing kpt #: 271 total cpu time spent up to now is 162.3 secs Computing kpt #: 272 total cpu time spent up to now is 162.9 secs Computing kpt #: 273 total cpu time spent up to now is 163.4 secs Computing kpt #: 274 total cpu time spent up to now is 163.9 secs Computing kpt #: 275 total cpu time spent up to now is 164.4 secs Computing kpt #: 276 total cpu time spent up to now is 164.8 secs Computing kpt #: 277 total cpu time spent up to now is 165.3 secs Computing kpt #: 278 total cpu time spent up to now is 165.8 secs Computing kpt #: 279 total cpu time spent up to now is 166.2 secs Computing kpt #: 280 total cpu time spent up to now is 166.8 secs Computing kpt #: 281 total cpu time spent up to now is 167.6 secs Computing kpt #: 282 total cpu time spent up to now is 168.1 secs Computing kpt #: 283 total cpu time spent up to now is 168.5 secs Computing kpt #: 284 total cpu time spent up to now is 168.8 secs Computing kpt #: 285 total cpu time spent up to now is 169.2 secs Computing kpt #: 286 total cpu time spent up to now is 169.6 secs Computing kpt #: 287 total cpu time spent up to now is 170.0 secs Computing kpt #: 288 total cpu time spent up to now is 170.5 secs Computing kpt #: 289 total cpu time spent up to now is 170.9 secs Computing kpt #: 290 total cpu time spent up to now is 171.4 secs Computing kpt #: 291 total cpu time spent up to now is 171.9 secs Computing kpt #: 292 total cpu time spent up to now is 172.4 secs Computing kpt #: 293 total cpu time spent up to now is 172.9 secs Computing kpt #: 294 total cpu time spent up to now is 173.5 secs Computing kpt #: 295 total cpu time spent up to now is 174.1 secs Computing kpt #: 296 total cpu time spent up to now is 174.7 secs Computing kpt #: 297 total cpu time spent up to now is 175.2 secs Computing kpt #: 298 total cpu time spent up to now is 175.7 secs Computing kpt #: 299 total cpu time spent up to now is 176.1 secs Computing kpt #: 300 total cpu time spent up to now is 176.5 secs Computing kpt #: 301 total cpu time spent up to now is 176.9 secs Computing kpt #: 302 total cpu time spent up to now is 177.3 secs Computing kpt #: 303 total cpu time spent up to now is 177.8 secs Computing kpt #: 304 total cpu time spent up to now is 178.2 secs Computing kpt #: 305 total cpu time spent up to now is 178.6 secs Computing kpt #: 306 total cpu time spent up to now is 179.0 secs Computing kpt #: 307 total cpu time spent up to now is 179.4 secs Computing kpt #: 308 total cpu time spent up to now is 179.8 secs Computing kpt #: 309 total cpu time spent up to now is 180.1 secs Computing kpt #: 310 total cpu time spent up to now is 180.5 secs Computing kpt #: 311 total cpu time spent up to now is 180.9 secs Computing kpt #: 312 total cpu time spent up to now is 181.3 secs Computing kpt #: 313 total cpu time spent up to now is 181.6 secs Computing kpt #: 314 total cpu time spent up to now is 182.0 secs Computing kpt #: 315 total cpu time spent up to now is 182.3 secs Computing kpt #: 316 total cpu time spent up to now is 182.6 secs Computing kpt #: 317 total cpu time spent up to now is 183.0 secs Computing kpt #: 318 total cpu time spent up to now is 183.3 secs Computing kpt #: 319 total cpu time spent up to now is 183.6 secs Computing kpt #: 320 total cpu time spent up to now is 184.0 secs Computing kpt #: 321 total cpu time spent up to now is 184.4 secs Computing kpt #: 322 total cpu time spent up to now is 184.8 secs Computing kpt #: 323 total cpu time spent up to now is 185.2 secs Computing kpt #: 324 total cpu time spent up to now is 185.6 secs Computing kpt #: 325 total cpu time spent up to now is 186.0 secs Computing kpt #: 326 total cpu time spent up to now is 186.4 secs Computing kpt #: 327 total cpu time spent up to now is 187.0 secs Computing kpt #: 328 total cpu time spent up to now is 187.4 secs Computing kpt #: 329 total cpu time spent up to now is 187.8 secs Computing kpt #: 330 total cpu time spent up to now is 188.1 secs Computing kpt #: 331 total cpu time spent up to now is 188.5 secs Computing kpt #: 332 total cpu time spent up to now is 188.8 secs Computing kpt #: 333 total cpu time spent up to now is 189.1 secs Computing kpt #: 334 total cpu time spent up to now is 189.5 secs Computing kpt #: 335 total cpu time spent up to now is 189.8 secs ethr = 5.00E-11, avg # of iterations = 23.3 total cpu time spent up to now is 190.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2397 PWs) bands (ev): -14.0003 -14.0003 -14.0003 -14.0003 -13.0009 -13.0009 -12.9595 -12.9595 -12.9595 -12.9595 -5.5129 -5.5129 5.1854 5.1854 5.2368 5.2368 6.1367 6.1367 6.1367 6.1367 8.9807 8.9807 9.5249 9.5249 9.5249 9.5249 12.8228 12.8228 k = 0.0100-0.0058 0.0082 ( 2393 PWs) bands (ev): -14.0004 -14.0004 -14.0002 -14.0002 -13.0009 -13.0009 -12.9595 -12.9595 -12.9594 -12.9594 -5.5118 -5.5118 5.1102 5.1102 5.2925 5.2925 6.1318 6.1318 6.1524 6.1524 8.9842 8.9842 9.5239 9.5239 9.5298 9.5298 12.8302 12.8302 k = 0.0200-0.0115 0.0163 ( 2369 PWs) bands (ev): -14.0005 -14.0005 -14.0002 -14.0002 -13.0008 -13.0008 -12.9596 -12.9596 -12.9593 -12.9593 -5.5083 -5.5083 4.9998 4.9998 5.3460 5.3460 6.1173 6.1173 6.1983 6.1983 8.9942 8.9942 9.5215 9.5215 9.5446 9.5446 12.8521 12.8521 k = 0.0300-0.0173 0.0245 ( 2369 PWs) bands (ev): -14.0005 -14.0005 -14.0001 -14.0001 -13.0008 -13.0008 -12.9597 -12.9597 -12.9592 -12.9592 -5.5025 -5.5025 4.8774 4.8774 5.3779 5.3779 6.0936 6.0936 6.2704 6.2704 9.0088 9.0088 9.5194 9.5194 9.5691 9.5691 12.8883 12.8883 k = 0.0400-0.0231 0.0327 ( 2369 PWs) bands (ev): -14.0006 -14.0006 -14.0000 -14.0000 -13.0008 -13.0008 -12.9598 -12.9598 -12.9591 -12.9591 -5.4943 -5.4943 4.7471 4.7471 5.3902 5.3902 6.0613 6.0613 6.3630 6.3630 9.0248 9.0248 9.5208 9.5208 9.6030 9.6030 12.9381 12.9381 k = 0.0500-0.0289 0.0408 ( 2365 PWs) bands (ev): -14.0007 -14.0007 -13.9999 -13.9999 -13.0007 -13.0007 -12.9599 -12.9599 -12.9590 -12.9590 -5.4839 -5.4839 4.6114 4.6114 5.3863 5.3863 6.0212 6.0212 6.4702 6.4702 9.0380 9.0380 9.5299 9.5299 9.6459 9.6459 13.0008 13.0008 k = 0.0600-0.0346 0.0490 ( 2365 PWs) bands (ev): -14.0008 -14.0008 -13.9998 -13.9998 -13.0007 -13.0007 -12.9599 -12.9599 -12.9589 -12.9589 -5.4712 -5.4712 4.4720 4.4720 5.3698 5.3698 5.9741 5.9741 6.5870 6.5870 9.0439 9.0439 9.5513 9.5513 9.6974 9.6974 13.0755 13.0755 k = 0.0700-0.0404 0.0572 ( 2365 PWs) bands (ev): -14.0008 -14.0008 -13.9996 -13.9996 -13.0006 -13.0006 -12.9600 -12.9600 -12.9588 -12.9588 -5.4561 -5.4561 4.3300 4.3300 5.3435 5.3435 5.9210 5.9210 6.7096 6.7096 9.0390 9.0390 9.5881 9.5881 9.7571 9.7571 13.1611 13.1611 k = 0.0800-0.0462 0.0653 ( 2365 PWs) bands (ev): -14.0009 -14.0009 -13.9995 -13.9995 -13.0006 -13.0006 -12.9601 -12.9601 -12.9588 -12.9588 -5.4388 -5.4388 4.1864 4.1864 5.3094 5.3094 5.8629 5.8629 6.8352 6.8352 9.0226 9.0226 9.6414 9.6414 9.8244 9.8244 13.2566 13.2566 k = 0.0900-0.0520 0.0735 ( 2357 PWs) bands (ev): -14.0010 -14.0010 -13.9993 -13.9993 -13.0005 -13.0005 -12.9601 -12.9601 -12.9587 -12.9587 -5.4192 -5.4192 4.0416 4.0416 5.2693 5.2693 5.8004 5.8004 6.9618 6.9618 8.9962 8.9962 9.7096 9.7096 9.8988 9.8988 13.3604 13.3604 k = 0.1000-0.0577 0.0816 ( 2361 PWs) bands (ev): -14.0011 -14.0011 -13.9992 -13.9992 -13.0004 -13.0004 -12.9602 -12.9602 -12.9586 -12.9586 -5.3974 -5.3974 3.8961 3.8961 5.2242 5.2242 5.7346 5.7346 7.0877 7.0877 8.9623 8.9623 9.7905 9.7905 9.9797 9.9797 13.4702 13.4702 k = 0.1100-0.0635 0.0898 ( 2353 PWs) bands (ev): -14.0013 -14.0013 -13.9990 -13.9990 -13.0003 -13.0003 -12.9602 -12.9602 -12.9585 -12.9585 -5.3734 -5.3734 3.7503 3.7503 5.1751 5.1751 5.6660 5.6660 7.2114 7.2114 8.9233 8.9233 9.8819 9.8819 10.0668 10.0668 13.5790 13.5790 k = 0.1200-0.0693 0.0980 ( 2337 PWs) bands (ev): -14.0014 -14.0014 -13.9988 -13.9988 -13.0003 -13.0003 -12.9602 -12.9602 -12.9584 -12.9584 -5.3472 -5.3472 3.6044 3.6044 5.1228 5.1228 5.5953 5.5953 7.3315 7.3315 8.8815 8.8815 9.9816 9.9816 10.1593 10.1593 13.6525 13.6525 k = 0.1300-0.0751 0.1061 ( 2337 PWs) bands (ev): -14.0015 -14.0015 -13.9986 -13.9986 -13.0002 -13.0002 -12.9602 -12.9602 -12.9583 -12.9583 -5.3188 -5.3188 3.4586 3.4586 5.0679 5.0679 5.5232 5.5232 7.4467 7.4467 8.8388 8.8388 10.0884 10.0884 10.2570 10.2570 13.6053 13.6053 k = 0.1400-0.0808 0.1143 ( 2337 PWs) bands (ev): -14.0016 -14.0016 -13.9984 -13.9984 -13.0001 -13.0001 -12.9602 -12.9602 -12.9582 -12.9582 -5.2882 -5.2882 3.3131 3.3131 5.0111 5.0111 5.4500 5.4500 7.5552 7.5552 8.7971 8.7971 10.2011 10.2011 10.3593 10.3593 13.4990 13.4990 k = 0.1500-0.0866 0.1225 ( 2345 PWs) bands (ev): -14.0018 -14.0018 -13.9981 -13.9981 -13.0000 -13.0000 -12.9602 -12.9602 -12.9581 -12.9581 -5.2556 -5.2556 3.1681 3.1681 4.9527 4.9527 5.3763 5.3763 7.6554 7.6554 8.7581 8.7581 10.3187 10.3187 10.4658 10.4658 13.3883 13.3883 k = 0.1600-0.0924 0.1306 ( 2337 PWs) bands (ev): -14.0019 -14.0019 -13.9979 -13.9979 -13.0000 -13.0000 -12.9602 -12.9602 -12.9580 -12.9580 -5.2208 -5.2208 3.0236 3.0236 4.8933 4.8933 5.3024 5.3024 7.7451 7.7451 8.7238 8.7238 10.4405 10.4405 10.5762 10.5762 13.2838 13.2838 k = 0.1700-0.0981 0.1388 ( 2337 PWs) bands (ev): -14.0021 -14.0021 -13.9976 -13.9976 -12.9999 -12.9999 -12.9602 -12.9602 -12.9580 -12.9580 -5.1841 -5.1841 2.8798 2.8798 4.8332 4.8332 5.2287 5.2287 7.8219 7.8219 8.6959 8.6959 10.5659 10.5659 10.6900 10.6900 13.1887 13.1887 k = 0.1800-0.1039 0.1470 ( 2349 PWs) bands (ev): -14.0022 -14.0022 -13.9974 -13.9974 -12.9999 -12.9999 -12.9601 -12.9601 -12.9579 -12.9579 -5.1454 -5.1454 2.7369 2.7369 4.7727 4.7727 5.1555 5.1555 7.8837 7.8837 8.6765 8.6765 10.6944 10.6944 10.8070 10.8070 13.1048 13.1048 k = 0.1900-0.1097 0.1551 ( 2345 PWs) bands (ev): -14.0024 -14.0024 -13.9971 -13.9971 -12.9998 -12.9998 -12.9600 -12.9600 -12.9578 -12.9578 -5.1047 -5.1047 2.5948 2.5948 4.7122 4.7122 5.0830 5.0830 7.9287 7.9287 8.6665 8.6665 10.8256 10.8256 10.9268 10.9268 13.0334 13.0334 k = 0.2000-0.1155 0.1633 ( 2345 PWs) bands (ev): -14.0026 -14.0026 -13.9968 -13.9968 -12.9998 -12.9998 -12.9600 -12.9600 -12.9577 -12.9577 -5.0622 -5.0622 2.4538 2.4538 4.6520 4.6520 5.0114 5.0114 7.9563 7.9563 8.6661 8.6661 10.9590 10.9590 11.0491 11.0491 12.9758 12.9758 k = 0.2100-0.1212 0.1715 ( 2345 PWs) bands (ev): -14.0027 -14.0027 -13.9966 -13.9966 -12.9997 -12.9997 -12.9599 -12.9599 -12.9576 -12.9576 -5.0178 -5.0178 2.3139 2.3139 4.5921 4.5921 4.9410 4.9410 7.9677 7.9677 8.6733 8.6733 11.0943 11.0943 11.1738 11.1738 12.9328 12.9328 k = 0.2200-0.1270 0.1796 ( 2357 PWs) bands (ev): -14.0029 -14.0029 -13.9963 -13.9963 -12.9997 -12.9997 -12.9597 -12.9597 -12.9575 -12.9575 -4.9717 -4.9717 2.1752 2.1752 4.5330 4.5330 4.8720 4.8720 7.9658 7.9658 8.6851 8.6851 11.2310 11.2310 11.3006 11.3006 12.9052 12.9052 k = 0.2300-0.1328 0.1878 ( 2345 PWs) bands (ev): -14.0031 -14.0031 -13.9960 -13.9960 -12.9997 -12.9997 -12.9596 -12.9596 -12.9574 -12.9574 -4.9239 -4.9239 2.0378 2.0378 4.4748 4.4748 4.8044 4.8044 7.9538 7.9538 8.6978 8.6978 11.3688 11.3688 11.4296 11.4296 12.8937 12.8937 k = 0.2400-0.1386 0.1960 ( 2333 PWs) bands (ev): -14.0033 -14.0033 -13.9957 -13.9957 -12.9997 -12.9997 -12.9595 -12.9595 -12.9574 -12.9574 -4.8745 -4.8745 1.9019 1.9019 4.4176 4.4176 4.7385 4.7385 7.9348 7.9348 8.7084 8.7084 11.5071 11.5071 11.5606 11.5606 12.8984 12.8984 k = 0.2500-0.1443 0.2041 ( 2333 PWs) bands (ev): -14.0034 -14.0034 -13.9955 -13.9955 -12.9997 -12.9997 -12.9593 -12.9593 -12.9573 -12.9573 -4.8236 -4.8236 1.7676 1.7676 4.3616 4.3616 4.6743 4.6743 7.9113 7.9113 8.7143 8.7143 11.6452 11.6452 11.6941 11.6941 12.9193 12.9193 k = 0.2600-0.1501 0.2123 ( 2333 PWs) bands (ev): -14.0036 -14.0036 -13.9952 -13.9952 -12.9998 -12.9998 -12.9591 -12.9591 -12.9572 -12.9572 -4.7713 -4.7713 1.6349 1.6349 4.3069 4.3069 4.6120 4.6120 7.8852 7.8852 8.7143 8.7143 11.7824 11.7824 11.8302 11.8302 12.9562 12.9562 k = 0.2700-0.1559 0.2205 ( 2341 PWs) bands (ev): -14.0038 -14.0038 -13.9949 -13.9949 -12.9998 -12.9998 -12.9589 -12.9589 -12.9571 -12.9571 -4.7177 -4.7177 1.5040 1.5040 4.2537 4.2537 4.5516 4.5516 7.8579 7.8579 8.7074 8.7074 11.9185 11.9185 11.9689 11.9689 13.0084 13.0084 k = 0.2800-0.1617 0.2286 ( 2365 PWs) bands (ev): -14.0040 -14.0040 -13.9946 -13.9946 -12.9998 -12.9998 -12.9587 -12.9587 -12.9570 -12.9570 -4.6630 -4.6630 1.3751 1.3751 4.2021 4.2021 4.4933 4.4933 7.8305 7.8305 8.6936 8.6936 12.0534 12.0534 12.1098 12.1098 13.0749 13.0749 k = 0.2900-0.1674 0.2368 ( 2365 PWs) bands (ev): -14.0041 -14.0041 -13.9943 -13.9943 -12.9999 -12.9999 -12.9585 -12.9585 -12.9570 -12.9570 -4.6072 -4.6072 1.2483 1.2483 4.1523 4.1523 4.4372 4.4372 7.8036 7.8036 8.6731 8.6731 12.1875 12.1875 12.2524 12.2524 13.1547 13.1547 k = 0.3000-0.1732 0.2449 ( 2361 PWs) bands (ev): -14.0043 -14.0043 -13.9941 -13.9941 -13.0000 -13.0000 -12.9583 -12.9583 -12.9569 -12.9569 -4.5506 -4.5506 1.1239 1.1239 4.1042 4.1042 4.3833 4.3833 7.7778 7.7778 8.6464 8.6464 12.3212 12.3212 12.3959 12.3959 13.2466 13.2466 k = 0.3100-0.1790 0.2531 ( 2373 PWs) bands (ev): -14.0045 -14.0045 -13.9938 -13.9938 -13.0000 -13.0000 -12.9581 -12.9581 -12.9568 -12.9568 -4.4932 -4.4932 1.0019 1.0019 4.0580 4.0580 4.3316 4.3316 7.7535 7.7535 8.6143 8.6143 12.4547 12.4547 12.5400 12.5400 13.3491 13.3491 k = 0.3200-0.1848 0.2613 ( 2373 PWs) bands (ev): -14.0046 -14.0046 -13.9935 -13.9935 -13.0001 -13.0001 -12.9579 -12.9579 -12.9567 -12.9567 -4.4354 -4.4354 0.8826 0.8826 4.0138 4.0138 4.2823 4.2823 7.7310 7.7310 8.5775 8.5775 12.5881 12.5881 12.6841 12.6841 13.4609 13.4609 k = 0.3300-0.1905 0.2694 ( 2373 PWs) bands (ev): -14.0048 -14.0048 -13.9933 -13.9933 -13.0002 -13.0002 -12.9577 -12.9577 -12.9566 -12.9566 -4.3772 -4.3772 0.7662 0.7662 3.9716 3.9716 4.2354 4.2354 7.7106 7.7106 8.5370 8.5370 12.7214 12.7214 12.8278 12.8278 13.5807 13.5807 k = 0.3400-0.1963 0.2776 ( 2373 PWs) bands (ev): -14.0050 -14.0050 -13.9931 -13.9931 -13.0003 -13.0003 -12.9575 -12.9575 -12.9565 -12.9565 -4.3190 -4.3190 0.6530 0.6530 3.9315 3.9315 4.1910 4.1910 7.6923 7.6923 8.4934 8.4934 12.8545 12.8545 12.9708 12.9708 13.7072 13.7072 k = 0.3500-0.2021 0.2858 ( 2373 PWs) bands (ev): -14.0051 -14.0051 -13.9928 -13.9928 -13.0004 -13.0004 -12.9573 -12.9573 -12.9564 -12.9564 -4.2610 -4.2610 0.5433 0.5433 3.8936 3.8936 4.1490 4.1490 7.6764 7.6764 8.4477 8.4477 12.9873 12.9873 13.1127 13.1127 13.8392 13.8392 k = 0.3600-0.2078 0.2939 ( 2373 PWs) bands (ev): -14.0052 -14.0052 -13.9926 -13.9926 -13.0005 -13.0005 -12.9571 -12.9571 -12.9563 -12.9563 -4.2035 -4.2035 0.4373 0.4373 3.8579 3.8579 4.1096 4.1096 7.6630 7.6630 8.4004 8.4004 13.1193 13.1193 13.2530 13.2530 13.9755 13.9755 k = 0.3700-0.2136 0.3021 ( 2365 PWs) bands (ev): -14.0054 -14.0054 -13.9924 -13.9924 -13.0005 -13.0005 -12.9570 -12.9570 -12.9561 -12.9561 -4.1469 -4.1469 0.3355 0.3355 3.8244 3.8244 4.0727 4.0727 7.6521 7.6521 8.3523 8.3523 13.2504 13.2504 13.3911 13.3911 14.1151 14.1151 k = 0.3800-0.2194 0.3103 ( 2361 PWs) bands (ev): -14.0055 -14.0055 -13.9922 -13.9922 -13.0006 -13.0006 -12.9568 -12.9568 -12.9560 -12.9560 -4.0915 -4.0915 0.2381 0.2381 3.7933 3.7933 4.0385 4.0385 7.6438 7.6438 8.3038 8.3038 13.3801 13.3801 13.5264 13.5264 14.2569 14.2569 k = 0.3900-0.2252 0.3184 ( 2361 PWs) bands (ev): -14.0056 -14.0056 -13.9920 -13.9920 -13.0007 -13.0007 -12.9567 -12.9567 -12.9558 -12.9558 -4.0377 -4.0377 0.1457 0.1457 3.7645 3.7645 4.0068 4.0068 7.6380 7.6380 8.2557 8.2557 13.5076 13.5076 13.6581 13.6581 14.3997 14.3997 k = 0.4000-0.2309 0.3266 ( 2357 PWs) bands (ev): -14.0057 -14.0057 -13.9919 -13.9919 -13.0008 -13.0008 -12.9567 -12.9567 -12.9557 -12.9557 -3.9860 -3.9860 0.0587 0.0587 3.7381 3.7381 3.9779 3.9779 7.6349 7.6349 8.2082 8.2082 13.6324 13.6324 13.7854 13.7854 14.5425 14.5425 k = 0.4100-0.2367 0.3348 ( 2357 PWs) bands (ev): -14.0058 -14.0058 -13.9917 -13.9917 -13.0009 -13.0009 -12.9566 -12.9566 -12.9555 -12.9555 -3.9368 -3.9368 -0.0225 -0.0225 3.7142 3.7142 3.9516 3.9516 7.6343 7.6343 8.1620 8.1620 13.7535 13.7535 13.9072 13.9072 14.6839 14.6839 k = 0.4200-0.2425 0.3429 ( 2357 PWs) bands (ev): -14.0059 -14.0059 -13.9916 -13.9916 -13.0010 -13.0010 -12.9565 -12.9565 -12.9554 -12.9554 -3.8907 -3.8907 -0.0972 -0.0972 3.6926 3.6926 3.9281 3.9281 7.6363 7.6363 8.1173 8.1173 13.8699 13.8699 14.0222 14.0222 14.8226 14.8226 k = 0.4300-0.2483 0.3511 ( 2349 PWs) bands (ev): -14.0060 -14.0060 -13.9915 -13.9915 -13.0010 -13.0010 -12.9565 -12.9565 -12.9552 -12.9552 -3.8481 -3.8481 -0.1650 -0.1650 3.6736 3.6736 3.9072 3.9072 7.6406 7.6406 8.0747 8.0747 13.9803 13.9803 14.1291 14.1291 14.9568 14.9568 k = 0.4400-0.2540 0.3593 ( 2341 PWs) bands (ev): -14.0061 -14.0061 -13.9913 -13.9913 -13.0011 -13.0011 -12.9565 -12.9565 -12.9551 -12.9551 -3.8098 -3.8098 -0.2253 -0.2253 3.6570 3.6570 3.8891 3.8891 7.6471 7.6471 8.0345 8.0345 14.0832 14.0832 14.2261 14.2261 15.0844 15.0844 k = 0.4500-0.2598 0.3674 ( 2341 PWs) bands (ev): -14.0062 -14.0062 -13.9913 -13.9913 -13.0011 -13.0011 -12.9564 -12.9564 -12.9550 -12.9550 -3.7761 -3.7761 -0.2775 -0.2775 3.6430 3.6430 3.8738 3.8738 7.6555 7.6555 7.9973 7.9973 14.1767 14.1767 14.3115 14.3115 15.2028 15.2028 k = 0.4600-0.2656 0.3756 ( 2350 PWs) bands (ev): -14.0062 -14.0062 -13.9912 -13.9912 -13.0012 -13.0012 -12.9564 -12.9564 -12.9549 -12.9549 -3.7477 -3.7477 -0.3212 -0.3212 3.6315 3.6315 3.8613 3.8613 7.6652 7.6652 7.9638 7.9638 14.2588 14.2588 14.3835 14.3835 15.3088 15.3088 k = 0.4700-0.2714 0.3838 ( 2350 PWs) bands (ev): -14.0062 -14.0062 -13.9911 -13.9911 -13.0012 -13.0012 -12.9564 -12.9564 -12.9548 -12.9548 -3.7250 -3.7250 -0.3557 -0.3557 3.6225 3.6225 3.8515 3.8515 7.6754 7.6754 7.9349 7.9349 14.3272 14.3272 14.4406 14.4406 15.3984 15.3984 k = 0.4800-0.2771 0.3919 ( 2346 PWs) bands (ev): -14.0063 -14.0063 -13.9911 -13.9911 -13.0013 -13.0013 -12.9564 -12.9564 -12.9548 -12.9548 -3.7085 -3.7085 -0.3806 -0.3806 3.6161 3.6161 3.8445 3.8445 7.6849 7.6849 7.9120 7.9120 14.3790 14.3790 14.4815 14.4815 15.4672 15.4672 k = 0.4900-0.2829 0.4001 ( 2346 PWs) bands (ev): -14.0063 -14.0063 -13.9911 -13.9911 -13.0013 -13.0013 -12.9564 -12.9564 -12.9548 -12.9548 -3.6984 -3.6984 -0.3958 -0.3958 3.6123 3.6123 3.8403 3.8403 7.6919 7.6919 7.8969 7.8969 14.4117 14.4117 14.5059 14.5059 15.5107 15.5107 k = 0.5000-0.2887 0.4082 ( 2346 PWs) bands (ev): -14.0063 -14.0063 -13.9910 -13.9910 -13.0013 -13.0013 -12.9564 -12.9564 -12.9547 -12.9547 -3.6951 -3.6951 -0.4008 -0.4008 3.6110 3.6110 3.8389 3.8389 7.6946 7.6946 7.8916 7.8916 14.4229 14.4229 14.5140 14.5140 15.5256 15.5256 k = 0.5000-0.2887 0.4082 ( 2346 PWs) bands (ev): -14.0063 -14.0063 -13.9910 -13.9910 -13.0013 -13.0013 -12.9564 -12.9564 -12.9547 -12.9547 -3.6951 -3.6951 -0.4008 -0.4008 3.6110 3.6110 3.8389 3.8389 7.6946 7.6946 7.8916 7.8916 14.4229 14.4229 14.5140 14.5140 15.5256 15.5256 k = 0.5000-0.2771 0.4164 ( 2346 PWs) bands (ev): -14.0067 -14.0059 -13.9912 -13.9909 -13.0021 -13.0004 -12.9566 -12.9562 -12.9551 -12.9544 -3.6956 -3.6943 -0.4043 -0.3967 3.5964 3.6216 3.8308 3.8425 7.6885 7.7117 7.8916 7.9029 14.3825 14.4420 14.4885 14.5186 15.4823 15.5657 k = 0.5000-0.2656 0.4246 ( 2346 PWs) bands (ev): -14.0071 -14.0055 -13.9913 -13.9908 -13.0030 -12.9995 -12.9567 -12.9560 -12.9555 -12.9540 -3.6960 -3.6934 -0.4072 -0.3919 3.5778 3.6282 3.8185 3.8417 7.6937 7.7399 7.9031 7.9253 14.3244 14.4345 14.4411 14.5051 15.4383 15.6011 k = 0.5000-0.2540 0.4327 ( 2344 PWs) bands (ev): -14.0074 -14.0052 -13.9914 -13.9906 -13.0038 -12.9986 -12.9569 -12.9560 -12.9558 -12.9537 -3.6962 -3.6924 -0.4094 -0.3865 3.5556 3.6308 3.8023 3.8363 7.7100 7.7789 7.9258 7.9588 14.2507 14.3722 14.3967 14.4756 15.3966 15.6311 k = 0.5000-0.2425 0.4409 ( 2350 PWs) bands (ev): -14.0078 -14.0048 -13.9915 -13.9905 -13.0045 -12.9977 -12.9571 -12.9564 -12.9556 -12.9534 -3.6963 -3.6912 -0.4110 -0.3805 3.5300 3.6297 3.7824 3.8267 7.7371 7.8282 7.9597 8.0030 14.1628 14.2832 14.3303 14.4275 15.3604 15.6557 k = 0.5000-0.2309 0.4491 ( 2354 PWs) bands (ev): -14.0082 -14.0044 -13.9916 -13.9904 -13.0053 -12.9967 -12.9573 -12.9569 -12.9554 -12.9532 -3.6962 -3.6898 -0.4120 -0.3740 3.5014 3.6250 3.7595 3.8131 7.7747 7.8873 8.0045 8.0576 14.0619 14.1762 14.2397 14.3574 15.3317 15.6756 k = 0.5000-0.2194 0.4572 ( 2350 PWs) bands (ev): -14.0086 -14.0041 -13.9917 -13.9902 -13.0060 -12.9958 -12.9576 -12.9572 -12.9552 -12.9529 -3.6959 -3.6883 -0.4124 -0.3670 3.4701 3.6170 3.7339 3.7958 7.8222 7.9559 8.0598 8.1221 13.9487 14.0538 14.1287 14.2650 15.3112 15.6914 k = 0.5000-0.2078 0.4654 ( 2354 PWs) bands (ev): -14.0089 -14.0038 -13.9918 -13.9901 -13.0067 -12.9948 -12.9581 -12.9575 -12.9551 -12.9527 -3.6955 -3.6867 -0.4123 -0.3595 3.4367 3.6062 3.7063 3.7754 7.8792 8.0331 8.1254 8.1962 13.8235 13.9191 14.0002 14.1524 15.2982 15.7039 k = 0.5000-0.1963 0.4736 ( 2346 PWs) bands (ev): -14.0093 -14.0035 -13.9919 -13.9900 -13.0074 -12.9939 -12.9586 -12.9577 -12.9549 -12.9525 -3.6949 -3.6850 -0.4116 -0.3517 3.4015 3.5930 3.6771 3.7523 7.9449 8.1185 8.2008 8.2794 13.6861 13.7757 13.8571 14.0228 15.2913 15.7140 k = 0.5000-0.1848 0.4817 ( 2346 PWs) bands (ev): -14.0096 -14.0032 -13.9919 -13.9898 -13.0081 -12.9929 -12.9592 -12.9578 -12.9547 -12.9524 -3.6943 -3.6832 -0.4106 -0.3435 3.3652 3.5777 3.6468 3.7270 8.0186 8.2114 8.2856 8.3712 13.5362 13.6273 13.7016 13.8798 15.2888 15.7223 k = 0.5000-0.1732 0.4899 ( 2358 PWs) bands (ev): -14.0099 -14.0029 -13.9920 -13.9897 -13.0087 -12.9919 -12.9598 -12.9580 -12.9545 -12.9522 -3.6936 -3.6814 -0.4091 -0.3351 3.3282 3.5609 3.6160 3.7001 8.0996 8.3110 8.3792 8.4713 13.3744 13.4767 13.5359 13.7267 15.2895 15.7293 k = 0.5000-0.1617 0.4981 ( 2358 PWs) bands (ev): -14.0103 -14.0026 -13.9920 -13.9896 -13.0093 -12.9909 -12.9605 -12.9581 -12.9543 -12.9521 -3.6927 -3.6795 -0.4073 -0.3266 3.2910 3.5430 3.5851 3.6721 8.1871 8.4168 8.4812 8.5791 13.2026 13.3250 13.3621 13.5661 15.2923 15.7355 k = 0.5000-0.1501 0.5062 ( 2358 PWs) bands (ev): -14.0105 -14.0024 -13.9921 -13.9894 -13.0098 -12.9900 -12.9611 -12.9582 -12.9542 -12.9520 -3.6919 -3.6777 -0.4052 -0.3180 3.2540 3.5244 3.5545 3.6436 8.2801 8.5279 8.5911 8.6943 13.0233 13.1723 13.1818 13.4006 15.2964 15.7411 k = 0.5000-0.1386 0.5144 ( 2360 PWs) bands (ev): -14.0108 -14.0022 -13.9921 -13.9893 -13.0103 -12.9890 -12.9618 -12.9583 -12.9540 -12.9519 -3.6909 -3.6758 -0.4029 -0.3094 3.2178 3.5056 3.5247 3.6151 8.3777 8.6436 8.7085 8.8164 12.8385 12.9964 13.0193 13.2320 15.3013 15.7463 k = 0.5000-0.1270 0.5226 ( 2360 PWs) bands (ev): -14.0111 -14.0020 -13.9921 -13.9892 -13.0108 -12.9880 -12.9625 -12.9585 -12.9538 -12.9518 -3.6900 -3.6740 -0.4004 -0.3010 3.1828 3.4870 3.4961 3.5870 8.4790 8.7631 8.8328 8.9450 12.6501 12.8073 12.8668 13.0620 15.3067 15.7512 k = 0.5000-0.1155 0.5307 ( 2360 PWs) bands (ev): -14.0113 -14.0018 -13.9921 -13.9891 -13.0112 -12.9871 -12.9631 -12.9586 -12.9537 -12.9518 -3.6891 -3.6722 -0.3979 -0.2928 3.1494 3.4689 3.4689 3.5598 8.5828 8.8855 8.9637 9.0798 12.4593 12.6157 12.7157 12.8923 15.3122 15.7559 k = 0.5000-0.1039 0.5389 ( 2348 PWs) bands (ev): -14.0115 -14.0017 -13.9921 -13.9890 -13.0116 -12.9862 -12.9638 -12.9587 -12.9535 -12.9517 -3.6881 -3.6705 -0.3953 -0.2850 3.1179 3.4435 3.4516 3.5338 8.6878 9.0097 9.1008 9.2204 12.2670 12.4224 12.5676 12.7244 15.3176 15.7604 k = 0.5000-0.0924 0.5471 ( 2340 PWs) bands (ev): -14.0117 -14.0015 -13.9921 -13.9890 -13.0120 -12.9853 -12.9645 -12.9587 -12.9534 -12.9517 -3.6873 -3.6690 -0.3929 -0.2777 3.0887 3.4200 3.4355 3.5095 8.7925 9.1343 9.2436 9.3664 12.0741 12.2283 12.4239 12.5600 15.3227 15.7647 k = 0.5000-0.0808 0.5552 ( 2344 PWs) bands (ev): -14.0119 -14.0014 -13.9921 -13.9889 -13.0123 -12.9845 -12.9652 -12.9588 -12.9532 -12.9517 -3.6864 -3.6675 -0.3905 -0.2709 3.0622 3.3988 3.4208 3.4871 8.8952 9.2579 9.3917 9.5175 11.8812 12.0341 12.2866 12.4009 15.3275 15.7686 k = 0.5000-0.0693 0.5634 ( 2348 PWs) bands (ev): -14.0121 -14.0013 -13.9921 -13.9888 -13.0126 -12.9837 -12.9658 -12.9589 -12.9531 -12.9517 -3.6857 -3.6662 -0.3883 -0.2648 3.0387 3.3801 3.4078 3.4670 8.9938 9.3782 9.5448 9.6734 11.6891 11.8404 12.1579 12.2493 15.3317 15.7722 k = 0.5000-0.0577 0.5715 ( 2340 PWs) bands (ev): -14.0122 -14.0012 -13.9921 -13.9888 -13.0128 -12.9829 -12.9664 -12.9589 -12.9530 -12.9517 -3.6850 -3.6651 -0.3864 -0.2595 3.0183 3.3640 3.3966 3.4494 9.0856 9.4927 9.7024 9.8336 11.4982 11.6479 12.0403 12.1083 15.3355 15.7754 k = 0.5000-0.0462 0.5797 ( 2354 PWs) bands (ev): -14.0123 -14.0011 -13.9921 -13.9887 -13.0130 -12.9823 -12.9669 -12.9590 -12.9529 -12.9517 -3.6845 -3.6642 -0.3847 -0.2550 3.0013 3.3506 3.3873 3.4345 9.1679 9.5976 9.8640 9.9978 11.3092 11.4571 11.9368 11.9814 15.3386 15.7781 k = 0.5000-0.0346 0.5879 ( 2346 PWs) bands (ev): -14.0124 -14.0011 -13.9921 -13.9887 -13.0132 -12.9817 -12.9674 -12.9590 -12.9528 -12.9517 -3.6840 -3.6634 -0.3833 -0.2514 2.9879 3.3400 3.3802 3.4227 9.2373 9.6886 10.0288 10.1652 11.1230 11.2689 11.8510 11.8734 15.3411 15.7802 k = 0.5000-0.0231 0.5960 ( 2346 PWs) bands (ev): -14.0125 -14.0011 -13.9920 -13.9887 -13.0133 -12.9813 -12.9677 -12.9590 -12.9528 -12.9517 -3.6837 -3.6629 -0.3824 -0.2488 2.9782 3.3325 3.3751 3.4140 9.2902 9.7599 10.1954 10.3344 10.9411 11.0847 11.7862 11.7898 15.3429 15.7818 k = 0.5000-0.0115 0.6042 ( 2346 PWs) bands (ev): -14.0125 -14.0010 -13.9920 -13.9886 -13.0133 -12.9811 -12.9679 -12.9591 -12.9527 -12.9517 -3.6835 -3.6626 -0.3818 -0.2472 2.9724 3.3279 3.3720 3.4087 9.3235 9.8059 10.3576 10.4999 10.7698 10.9102 11.7364 11.7458 15.3440 15.7828 k = 0.5000-0.0000 0.6124 ( 2352 PWs) bands (ev): -14.0125 -14.0010 -13.9920 -13.9886 -13.0134 -12.9810 -12.9680 -12.9591 -12.9527 -12.9517 -3.6834 -3.6625 -0.3816 -0.2467 2.9704 3.3264 3.3710 3.4069 9.3349 9.8219 10.4610 10.6080 10.6632 10.7991 11.7180 11.7320 15.3444 15.7831 k = 0.5000-0.0000 0.6124 ( 2352 PWs) bands (ev): -14.0125 -14.0010 -13.9920 -13.9886 -13.0134 -12.9810 -12.9680 -12.9591 -12.9527 -12.9517 -3.6834 -3.6625 -0.3816 -0.2467 2.9704 3.3264 3.3710 3.4069 9.3349 9.8219 10.4610 10.6080 10.6632 10.7991 11.7180 11.7320 15.3444 15.7831 k = 0.4931 0.0120 0.6124 ( 2345 PWs) bands (ev): -14.0125 -14.0010 -13.9920 -13.9886 -13.0133 -12.9810 -12.9680 -12.9591 -12.9527 -12.9517 -3.6841 -3.6632 -0.3809 -0.2462 2.9697 3.3116 3.3880 3.4118 9.3258 9.8061 10.4070 10.5483 10.7245 10.8624 11.7269 11.7469 15.3327 15.7623 k = 0.4861 0.0241 0.6124 ( 2343 PWs) bands (ev): -14.0125 -14.0011 -13.9921 -13.9887 -13.0133 -12.9812 -12.9679 -12.9591 -12.9527 -12.9517 -3.6861 -3.6653 -0.3790 -0.2448 2.9670 3.2859 3.4194 3.4279 9.2963 9.7524 10.3249 10.4518 10.8367 10.9763 11.7551 11.7832 15.2979 15.7040 k = 0.4792 0.0361 0.6124 ( 2341 PWs) bands (ev): -14.0124 -14.0011 -13.9921 -13.9887 -13.0132 -12.9814 -12.9677 -12.9591 -12.9527 -12.9517 -3.6892 -3.6686 -0.3762 -0.2428 2.9621 3.2591 3.4460 3.4641 9.2446 9.6575 10.2604 10.3656 10.9604 11.1011 11.8008 11.8353 15.2417 15.6179 k = 0.4722 0.0481 0.6124 ( 2351 PWs) bands (ev): -14.0123 -14.0011 -13.9922 -13.9887 -13.0131 -12.9817 -12.9675 -12.9591 -12.9528 -12.9517 -3.6931 -3.6727 -0.3728 -0.2404 2.9549 3.2331 3.4769 3.5088 9.1705 9.5302 10.2125 10.3015 11.0889 11.2304 11.8605 11.9002 15.1669 15.5129 k = 0.4653 0.0601 0.6124 ( 2347 PWs) bands (ev): -14.0122 -14.0011 -13.9922 -13.9887 -13.0129 -12.9821 -12.9673 -12.9591 -12.9528 -12.9516 -3.6977 -3.6776 -0.3690 -0.2378 2.9460 3.2083 3.5146 3.5576 9.0768 9.3843 10.1716 10.2621 11.2203 11.3625 11.9309 11.9759 15.0769 15.3953 k = 0.4583 0.0722 0.6124 ( 2342 PWs) bands (ev): -14.0121 -14.0012 -13.9923 -13.9887 -13.0128 -12.9825 -12.9670 -12.9592 -12.9528 -12.9516 -3.7027 -3.6830 -0.3649 -0.2351 2.9358 3.1850 3.5584 3.6094 8.9681 9.2301 10.1360 10.2397 11.3537 11.4966 12.0096 12.0604 14.9746 15.2689 k = 0.4514 0.0842 0.6124 ( 2342 PWs) bands (ev): -14.0120 -14.0013 -13.9924 -13.9887 -13.0126 -12.9829 -12.9667 -12.9592 -12.9529 -12.9516 -3.7080 -3.6886 -0.3608 -0.2325 2.9248 3.1633 3.6071 3.6635 8.8501 9.0745 10.1072 10.2258 11.4888 11.6323 12.0940 12.1519 14.8626 15.1363 k = 0.4444 0.0962 0.6124 ( 2344 PWs) bands (ev): -14.0119 -14.0013 -13.9925 -13.9887 -13.0124 -12.9834 -12.9664 -12.9592 -12.9529 -12.9516 -3.7134 -3.6944 -0.3568 -0.2300 2.9136 3.1433 3.6592 3.7188 8.7279 8.9217 10.0846 10.2158 11.6249 11.7693 12.1823 12.2483 14.7431 14.9994 k = 0.4375 0.1083 0.6124 ( 2340 PWs) bands (ev): -14.0117 -14.0014 -13.9925 -13.9887 -13.0122 -12.9839 -12.9662 -12.9593 -12.9529 -12.9516 -3.7187 -3.7001 -0.3529 -0.2277 2.9026 3.1250 3.7135 3.7744 8.6059 8.7747 10.0671 10.2076 11.7615 11.9071 12.2723 12.3479 14.6182 14.8594 k = 0.4306 0.1203 0.6124 ( 2350 PWs) bands (ev): -14.0116 -14.0015 -13.9926 -13.9887 -13.0120 -12.9843 -12.9659 -12.9593 -12.9529 -12.9515 -3.7239 -3.7056 -0.3493 -0.2256 2.8920 3.1085 3.7684 3.8292 8.4878 8.6357 10.0534 10.2005 11.8980 12.0451 12.3623 12.4486 14.4894 14.7177 k = 0.4236 0.1323 0.6124 ( 2348 PWs) bands (ev): -14.0115 -14.0016 -13.9927 -13.9887 -13.0117 -12.9848 -12.9656 -12.9593 -12.9530 -12.9515 -3.7287 -3.7107 -0.3461 -0.2238 2.8822 3.0939 3.8227 3.8818 8.3766 8.5068 10.0425 10.1942 12.0334 12.1827 12.4500 12.5485 14.3584 14.5754 k = 0.4167 0.1443 0.6124 ( 2349 PWs) bands (ev): -14.0113 -14.0016 -13.9928 -13.9887 -13.0115 -12.9852 -12.9654 -12.9594 -12.9530 -12.9515 -3.7331 -3.7154 -0.3432 -0.2223 2.8734 3.0811 3.8746 3.9311 8.2749 8.3898 10.0337 10.1886 12.1664 12.3189 12.5332 12.6456 14.2271 14.4341 k = 0.4097 0.1564 0.6124 ( 2347 PWs) bands (ev): -14.0112 -14.0017 -13.9929 -13.9886 -13.0113 -12.9855 -12.9652 -12.9594 -12.9530 -12.9515 -3.7370 -3.7196 -0.3407 -0.2210 2.8657 3.0703 3.9226 3.9756 8.1851 8.2866 10.0268 10.1837 12.2948 12.4522 12.6095 12.7377 14.0978 14.2954 k = 0.4028 0.1684 0.6124 ( 2346 PWs) bands (ev): -14.0111 -14.0018 -13.9929 -13.9886 -13.0112 -12.9859 -12.9650 -12.9595 -12.9530 -12.9515 -3.7403 -3.7231 -0.3387 -0.2199 2.8592 3.0614 3.9651 4.0139 8.1090 8.1988 10.0213 10.1795 12.4155 12.5799 12.6766 12.8222 13.9736 14.1620 k = 0.3958 0.1804 0.6124 ( 2339 PWs) bands (ev): -14.0110 -14.0018 -13.9930 -13.9886 -13.0110 -12.9861 -12.9648 -12.9595 -12.9530 -12.9514 -3.7429 -3.7259 -0.3371 -0.2191 2.8541 3.0544 4.0003 4.0450 8.0483 8.1281 10.0172 10.1762 12.5234 12.6947 12.7362 12.8958 13.8599 14.0383 k = 0.3889 0.1925 0.6124 ( 2337 PWs) bands (ev): -14.0109 -14.0019 -13.9930 -13.9886 -13.0109 -12.9863 -12.9647 -12.9595 -12.9531 -12.9514 -3.7448 -3.7280 -0.3359 -0.2186 2.8504 3.0494 4.0270 4.0679 8.0042 8.0762 10.0143 10.1738 12.6115 12.7578 12.8197 12.9517 13.7650 13.9314 k = 0.3819 0.2045 0.6124 ( 2330 PWs) bands (ev): -14.0109 -14.0019 -13.9930 -13.9886 -13.0109 -12.9864 -12.9647 -12.9595 -12.9531 -12.9514 -3.7460 -3.7292 -0.3352 -0.2182 2.8482 3.0465 4.0436 4.0818 7.9775 8.0443 10.0125 10.1723 12.6712 12.7814 12.9060 12.9786 13.7010 13.8542 k = 0.3750 0.2165 0.6124 ( 2330 PWs) bands (ev): -14.0109 -14.0019 -13.9931 -13.9886 -13.0109 -12.9865 -12.9646 -12.9595 -12.9531 -12.9514 -3.7464 -3.7296 -0.3350 -0.2181 2.8475 3.0455 4.0492 4.0865 7.9685 8.0336 10.0120 10.1718 12.6929 12.7879 12.9587 12.9682 13.6786 13.8249 k = 0.3750 0.2165 0.6124 ( 2330 PWs) bands (ev): -14.0109 -14.0019 -13.9931 -13.9886 -13.0109 -12.9865 -12.9646 -12.9595 -12.9531 -12.9514 -3.7464 -3.7296 -0.3350 -0.2181 2.8475 3.0455 4.0492 4.0865 7.9685 8.0336 10.0120 10.1718 12.6929 12.7879 12.9587 12.9682 13.6786 13.8249 k = 0.3681 0.2125 0.6010 ( 2329 PWs) bands (ev): -14.0109 -14.0019 -13.9932 -13.9886 -13.0110 -12.9859 -12.9652 -12.9597 -12.9529 -12.9514 -3.7593 -3.7425 -0.3179 -0.1975 2.8190 3.0198 4.0847 4.1206 7.9877 8.0556 10.1786 10.3614 12.5891 12.7245 12.8403 12.8505 13.5587 13.6865 k = 0.3611 0.2085 0.5897 ( 2333 PWs) bands (ev): -14.0109 -14.0018 -13.9933 -13.9885 -13.0110 -12.9854 -12.9658 -12.9599 -12.9528 -12.9513 -3.7744 -3.7576 -0.2983 -0.1748 2.7961 2.9996 4.1216 4.1563 8.0066 8.0775 10.3360 10.5455 12.4895 12.6640 12.7311 12.7342 13.4484 13.5556 k = 0.3542 0.2045 0.5784 ( 2333 PWs) bands (ev): -14.0108 -14.0018 -13.9934 -13.9885 -13.0110 -12.9849 -12.9664 -12.9600 -12.9527 -12.9513 -3.7917 -3.7750 -0.2758 -0.1497 2.7790 2.9848 4.1600 4.1936 8.0248 8.0991 10.4805 10.7203 12.3938 12.5763 12.6199 12.6617 13.3515 13.4360 k = 0.3472 0.2005 0.5670 ( 2329 PWs) bands (ev): -14.0107 -14.0018 -13.9935 -13.9886 -13.0110 -12.9846 -12.9669 -12.9602 -12.9526 -12.9513 -3.8114 -3.7949 -0.2503 -0.1222 2.7678 2.9756 4.1997 4.2324 8.0423 8.1203 10.6082 10.8809 12.3014 12.4643 12.5083 12.6266 13.2732 13.3344 k = 0.3403 0.1965 0.5557 ( 2329 PWs) bands (ev): -14.0106 -14.0018 -13.9936 -13.9886 -13.0109 -12.9843 -12.9674 -12.9603 -12.9525 -12.9513 -3.8334 -3.8174 -0.2215 -0.0919 2.7625 2.9720 4.2407 4.2726 8.0586 8.1408 10.7158 11.0216 12.2108 12.3485 12.3998 12.5975 13.2205 13.2622 k = 0.3333 0.1925 0.5443 ( 2315 PWs) bands (ev): -14.0105 -14.0018 -13.9937 -13.9887 -13.0108 -12.9840 -12.9678 -12.9605 -12.9524 -12.9513 -3.8580 -3.8424 -0.1892 -0.0586 2.7631 2.9741 4.2829 4.3141 8.0736 8.1602 10.8010 11.1366 12.1200 12.2328 12.2947 12.5581 13.2011 13.2341 k = 0.3264 0.1884 0.5330 ( 2329 PWs) bands (ev): -14.0103 -14.0018 -13.9939 -13.9888 -13.0107 -12.9839 -12.9682 -12.9607 -12.9523 -12.9512 -3.8850 -3.8700 -0.1531 -0.0221 2.7696 2.9817 4.3262 4.3568 8.0869 8.1783 10.8638 11.2216 12.0271 12.1181 12.1924 12.4972 13.2219 13.2604 k = 0.3194 0.1844 0.5217 ( 2333 PWs) bands (ev): -14.0101 -14.0018 -13.9940 -13.9889 -13.0105 -12.9838 -12.9685 -12.9608 -12.9523 -12.9513 -3.9145 -3.9002 -0.1132 0.0178 2.7818 2.9948 4.3705 4.4006 8.0983 8.1948 10.9060 11.2761 11.9310 12.0048 12.0913 12.4144 13.2859 13.3393 k = 0.3125 0.1804 0.5103 ( 2333 PWs) bands (ev): -14.0099 -14.0018 -13.9941 -13.9890 -13.0103 -12.9839 -12.9688 -12.9609 -12.9523 -12.9513 -3.9465 -3.9328 -0.0693 0.0613 2.7996 3.0133 4.4158 4.4454 8.1075 8.2094 10.9309 11.3035 11.8322 11.8931 11.9899 12.3165 13.3909 13.4605 k = 0.3056 0.1764 0.4990 ( 2333 PWs) bands (ev): -14.0097 -14.0018 -13.9942 -13.9892 -13.0100 -12.9840 -12.9689 -12.9611 -12.9523 -12.9513 -3.9808 -3.9679 -0.0212 0.1086 2.8229 3.0371 4.4619 4.4912 8.1141 8.2217 10.9422 11.3098 11.7317 11.7833 11.8871 12.2102 13.5303 13.6128 k = 0.2986 0.1724 0.4876 ( 2333 PWs) bands (ev): -14.0094 -14.0019 -13.9943 -13.9894 -13.0097 -12.9842 -12.9690 -12.9612 -12.9523 -12.9513 -4.0173 -4.0053 0.0311 0.1598 2.8515 3.0660 4.5087 4.5378 8.1180 8.2315 10.9436 11.3016 11.6308 11.6753 11.7828 12.0999 13.6960 13.7874 k = 0.2917 0.1684 0.4763 ( 2337 PWs) bands (ev): -14.0091 -14.0019 -13.9945 -13.9897 -13.0094 -12.9845 -12.9691 -12.9613 -12.9524 -12.9513 -4.0560 -4.0448 0.0878 0.2150 2.8853 3.0998 4.5562 4.5851 8.1188 8.2384 10.9382 11.2839 11.5305 11.5694 11.6776 11.9888 13.8802 13.9772 k = 0.2847 0.1644 0.4649 ( 2337 PWs) bands (ev): -14.0088 -14.0019 -13.9946 -13.9899 -13.0091 -12.9849 -12.9690 -12.9614 -12.9524 -12.9514 -4.0967 -4.0864 0.1488 0.2743 2.9239 3.1384 4.6042 4.6331 8.1164 8.2422 10.9283 11.2598 11.4326 11.4656 11.5723 11.8786 14.0751 14.1755 k = 0.2778 0.1604 0.4536 ( 2345 PWs) bands (ev): -14.0085 -14.0020 -13.9947 -13.9902 -13.0087 -12.9853 -12.9689 -12.9615 -12.9525 -12.9514 -4.1392 -4.1298 0.2142 0.3378 2.9672 3.1816 4.6526 4.6815 8.1106 8.2427 10.9153 11.2283 11.3413 11.3640 11.4678 11.7708 14.1948 14.2009 k = 0.2708 0.1564 0.4423 ( 2345 PWs) bands (ev): -14.0082 -14.0020 -13.9948 -13.9905 -13.0084 -12.9858 -12.9688 -12.9616 -12.9526 -12.9515 -4.1834 -4.1748 0.2840 0.4054 3.0151 3.2292 4.7013 4.7304 8.1013 8.2397 10.9001 11.1779 11.2648 11.2695 11.3656 11.6669 14.1289 14.1312 k = 0.2639 0.1524 0.4309 ( 2345 PWs) bands (ev): -14.0079 -14.0020 -13.9950 -13.9908 -13.0080 -12.9863 -12.9686 -12.9617 -12.9528 -12.9515 -4.2290 -4.2212 0.3581 0.4773 3.0672 3.2810 4.7502 4.7795 8.0885 8.2330 10.8826 11.0996 11.1680 11.2223 11.2716 11.5681 14.0639 14.0656 k = 0.2569 0.1483 0.4196 ( 2345 PWs) bands (ev): -14.0075 -14.0021 -13.9951 -13.9911 -13.0076 -12.9869 -12.9684 -12.9618 -12.9529 -12.9516 -4.2759 -4.2689 0.4366 0.5534 3.1233 3.3368 4.7993 4.8289 8.0721 8.2226 10.8617 11.0089 11.0739 11.1505 11.2207 11.4761 14.0032 14.0047 k = 0.2500 0.1443 0.4082 ( 2369 PWs) bands (ev): -14.0071 -14.0021 -13.9952 -13.9915 -13.0072 -12.9875 -12.9682 -12.9619 -12.9531 -12.9517 -4.3239 -4.3176 0.5193 0.6336 3.1833 3.3964 4.8483 4.8782 8.0522 8.2084 10.8357 10.9154 10.9831 11.0572 11.2012 11.3930 13.9472 13.9487 k = 0.2431 0.1403 0.3969 ( 2361 PWs) bands (ev): -14.0068 -14.0021 -13.9954 -13.9919 -13.0068 -12.9881 -12.9680 -12.9619 -12.9533 -12.9518 -4.3727 -4.3671 0.6062 0.7180 3.2469 3.4597 4.8971 4.9276 8.0290 8.1905 10.8012 10.8217 10.8965 10.9638 11.1894 11.3211 13.8963 13.8976 k = 0.2361 0.1363 0.3856 ( 2361 PWs) bands (ev): -14.0064 -14.0021 -13.9955 -13.9922 -13.0064 -12.9887 -12.9677 -12.9619 -12.9535 -12.9519 -4.4222 -4.4172 0.6973 0.8065 3.3139 3.5263 4.9457 4.9767 8.0025 8.1690 10.7287 10.7532 10.8172 10.8727 11.1820 11.2625 13.8504 13.8516 k = 0.2292 0.1323 0.3742 ( 2361 PWs) bands (ev): -14.0060 -14.0022 -13.9956 -13.9926 -13.0060 -12.9893 -12.9674 -12.9620 -12.9538 -12.9520 -4.4721 -4.4678 0.7924 0.8990 3.3841 3.5961 4.9939 5.0256 7.9730 8.1439 10.6369 10.6885 10.7473 10.7845 11.1777 11.2180 13.8097 13.8108 k = 0.2222 0.1283 0.3629 ( 2369 PWs) bands (ev): -14.0057 -14.0022 -13.9958 -13.9930 -13.0056 -12.9900 -12.9671 -12.9620 -12.9540 -12.9521 -4.5223 -4.5185 0.8915 0.9954 3.4572 3.6689 5.0416 5.0741 7.9407 8.1155 10.5466 10.6133 10.6811 10.6993 11.1757 11.1864 13.7744 13.7754 k = 0.2153 0.1243 0.3515 ( 2367 PWs) bands (ev): -14.0053 -14.0022 -13.9959 -13.9934 -13.0052 -12.9906 -12.9668 -12.9620 -12.9543 -12.9523 -4.5726 -4.5693 0.9945 1.0957 3.5330 3.7445 5.0888 5.1222 7.9058 8.0840 10.4580 10.5355 10.6129 10.6173 11.1650 11.1749 13.7445 13.7454 k = 0.2083 0.1203 0.3402 ( 2367 PWs) bands (ev): -14.0049 -14.0022 -13.9960 -13.9939 -13.0048 -12.9912 -12.9665 -12.9620 -12.9546 -12.9524 -4.6228 -4.6199 1.1012 1.1998 3.6113 3.8225 5.1352 5.1696 7.8685 8.0496 10.3713 10.4580 10.5385 10.5421 11.1505 11.1743 13.7203 13.7210 k = 0.2014 0.1163 0.3289 ( 2371 PWs) bands (ev): -14.0046 -14.0022 -13.9962 -13.9943 -13.0044 -12.9919 -12.9662 -12.9620 -12.9549 -12.9526 -4.6727 -4.6702 1.2117 1.3076 3.6918 3.9029 5.1809 5.2164 7.8291 8.0125 10.2869 10.3819 10.4627 10.4700 11.1396 11.1726 13.7017 13.7023 k = 0.1944 0.1123 0.3175 ( 2363 PWs) bands (ev): -14.0042 -14.0022 -13.9963 -13.9947 -13.0040 -12.9925 -12.9659 -12.9619 -12.9551 -12.9528 -4.7222 -4.7201 1.3257 1.4190 3.7744 3.9853 5.2257 5.2624 7.7878 7.9729 10.2047 10.3074 10.3900 10.3979 11.1296 11.1686 13.6889 13.6894 k = 0.1875 0.1083 0.3062 ( 2363 PWs) bands (ev): -14.0039 -14.0022 -13.9964 -13.9951 -13.0037 -12.9931 -12.9655 -12.9619 -12.9554 -12.9530 -4.7711 -4.7693 1.4431 1.5339 3.8586 4.0694 5.2696 5.3076 7.7448 7.9309 10.1251 10.2347 10.3203 10.3269 11.1180 11.1609 13.6820 13.6824 k = 0.1806 0.1042 0.2948 ( 2363 PWs) bands (ev): -14.0035 -14.0022 -13.9966 -13.9955 -13.0034 -12.9937 -12.9652 -12.9618 -12.9557 -12.9532 -4.8192 -4.8177 1.5640 1.6521 3.9443 4.1550 5.3125 5.3519 7.7002 7.8869 10.0481 10.1638 10.2536 10.2578 11.1026 11.1480 13.6810 13.6813 k = 0.1736 0.1002 0.2835 ( 2361 PWs) bands (ev): -14.0032 -14.0021 -13.9967 -13.9959 -13.0030 -12.9943 -12.9649 -12.9618 -12.9561 -12.9534 -4.8665 -4.8652 1.6881 1.7736 4.0312 4.2417 5.3543 5.3953 7.6543 7.8408 9.9738 10.0947 10.1899 10.1911 11.0817 11.1285 13.6861 13.6863 k = 0.1667 0.0962 0.2722 ( 2361 PWs) bands (ev): -14.0029 -14.0021 -13.9969 -13.9963 -13.0027 -12.9948 -12.9646 -12.9617 -12.9564 -12.9536 -4.9128 -4.9117 1.8153 1.8983 4.1190 4.3293 5.3950 5.4376 7.6071 7.7928 9.9024 10.0274 10.1273 10.1291 11.0534 11.1010 13.6973 13.6973 k = 0.1597 0.0922 0.2608 ( 2357 PWs) bands (ev): -14.0026 -14.0021 -13.9970 -13.9967 -13.0025 -12.9953 -12.9642 -12.9616 -12.9567 -12.9539 -4.9579 -4.9571 1.9456 2.0259 4.2073 4.4174 5.4347 5.4790 7.5587 7.7430 9.8339 9.9620 10.0666 10.0713 11.0166 11.0645 13.7145 13.7146 k = 0.1528 0.0882 0.2495 ( 2353 PWs) bands (ev): -14.0023 -14.0020 -13.9972 -13.9970 -13.0022 -12.9959 -12.9639 -12.9615 -12.9570 -12.9541 -5.0018 -5.0011 2.0788 2.1565 4.2958 4.5055 5.4734 5.5193 7.5092 7.6914 9.7684 9.8984 10.0092 10.0164 10.9702 11.0180 13.7379 13.7382 k = 0.1458 0.0842 0.2381 ( 2353 PWs) bands (ev): -14.0021 -14.0020 -13.9974 -13.9973 -13.0020 -12.9964 -12.9636 -12.9614 -12.9572 -12.9544 -5.0444 -5.0439 2.2147 2.2899 4.3842 4.5932 5.5110 5.5586 7.4586 7.6379 9.7060 9.8368 9.9550 9.9645 10.9137 10.9613 13.7674 13.7679 k = 0.1389 0.0802 0.2268 ( 2351 PWs) bands (ev): -14.0019 -14.0018 -13.9977 -13.9975 -13.0017 -12.9968 -12.9633 -12.9612 -12.9575 -12.9546 -5.0856 -5.0851 2.3533 2.4258 4.4720 4.6801 5.5477 5.5969 7.4068 7.5826 9.6466 9.7771 9.9043 9.9154 10.8472 10.8942 13.8032 13.8038 k = 0.1319 0.0762 0.2155 ( 2341 PWs) bands (ev): -14.0019 -14.0016 -13.9980 -13.9976 -13.0016 -12.9973 -12.9630 -12.9611 -12.9578 -12.9549 -5.1252 -5.1248 2.4943 2.5643 4.5588 4.7655 5.5836 5.6342 7.3537 7.5251 9.5903 9.7195 9.8569 9.8693 10.7709 10.8175 13.8452 13.8460 k = 0.1250 0.0722 0.2041 ( 2349 PWs) bands (ev): -14.0018 -14.0014 -13.9983 -13.9978 -13.0014 -12.9977 -12.9627 -12.9610 -12.9581 -12.9552 -5.1632 -5.1630 2.6377 2.7050 4.6441 4.8489 5.6190 5.6707 7.2993 7.4655 9.5370 9.6638 9.8129 9.8262 10.6861 10.7320 13.8933 13.8942 k = 0.1181 0.0682 0.1928 ( 2335 PWs) bands (ev): -14.0018 -14.0012 -13.9986 -13.9980 -13.0012 -12.9981 -12.9624 -12.9609 -12.9583 -12.9555 -5.1996 -5.1994 2.7832 2.8479 4.7276 4.9295 5.6539 5.7063 7.2433 7.4035 9.4867 9.6100 9.7722 9.7861 10.5941 10.6394 13.9476 13.9487 k = 0.1111 0.0642 0.1814 ( 2343 PWs) bands (ev): -14.0017 -14.0010 -13.9989 -13.9981 -13.0011 -12.9984 -12.9621 -12.9607 -12.9585 -12.9558 -5.2342 -5.2340 2.9307 2.9926 4.8087 5.0067 5.6886 5.7412 7.1856 7.3388 9.4393 9.5580 9.7350 9.7489 10.4966 10.5411 14.0078 14.0091 k = 0.1042 0.0601 0.1701 ( 2343 PWs) bands (ev): -14.0016 -14.0009 -13.9991 -13.9983 -13.0010 -12.9988 -12.9618 -12.9606 -12.9587 -12.9561 -5.2670 -5.2669 3.0800 3.1391 4.8867 5.0796 5.7235 5.7754 7.1259 7.2712 9.3946 9.5076 9.7011 9.7148 10.3957 10.4393 14.0487 14.0640 k = 0.0972 0.0561 0.1588 ( 2345 PWs) bands (ev): -14.0015 -14.0007 -13.9994 -13.9984 -13.0009 -12.9991 -12.9616 -12.9604 -12.9589 -12.9563 -5.2979 -5.2978 3.2308 3.2870 4.9613 5.1474 5.7588 5.8091 7.0639 7.2003 9.3526 9.4586 9.6706 9.6838 10.2934 10.3358 13.9259 13.9393 k = 0.0903 0.0521 0.1474 ( 2345 PWs) bands (ev): -14.0015 -14.0006 -13.9995 -13.9986 -13.0009 -12.9994 -12.9613 -12.9603 -12.9591 -12.9566 -5.3269 -5.3269 3.3829 3.4361 5.0318 5.2094 5.7946 5.8422 6.9993 7.1260 9.3129 9.4108 9.6435 9.6558 10.1919 10.2327 13.8027 13.8126 k = 0.0833 0.0481 0.1361 ( 2349 PWs) bands (ev): -14.0014 -14.0005 -13.9997 -13.9987 -13.0008 -12.9996 -12.9611 -12.9602 -12.9593 -12.9569 -5.3540 -5.3539 3.5360 3.5860 5.0977 5.2646 5.8312 5.8748 6.9319 7.0480 9.2753 9.3638 9.6196 9.6308 10.0934 10.1320 13.6812 13.6885 k = 0.0764 0.0441 0.1247 ( 2349 PWs) bands (ev): -14.0013 -14.0004 -13.9999 -13.9989 -13.0008 -12.9999 -12.9609 -12.9601 -12.9594 -12.9572 -5.3790 -5.3790 3.6898 3.7365 5.1583 5.3127 5.8683 5.9070 6.8615 6.9662 9.2395 9.3176 9.5990 9.6089 9.9999 10.0355 13.5630 13.5683 k = 0.0694 0.0401 0.1134 ( 2349 PWs) bands (ev): -14.0012 -14.0004 -14.0000 -13.9991 -13.0008 -13.0001 -12.9607 -12.9599 -12.9595 -12.9575 -5.4020 -5.4019 3.8439 3.8870 5.2133 5.3532 5.9057 5.9385 6.7879 6.8805 9.2052 9.2719 9.5814 9.5900 9.9131 9.9449 13.4494 13.4532 k = 0.0625 0.0361 0.1021 ( 2349 PWs) bands (ev): -14.0011 -14.0003 -14.0001 -13.9992 -13.0007 -13.0002 -12.9605 -12.9598 -12.9596 -12.9577 -5.4229 -5.4228 3.9979 4.0372 5.2620 5.3858 5.9428 5.9692 6.7112 6.7912 9.1722 9.2270 9.5669 9.5740 9.8344 9.8617 13.3418 13.3445 k = 0.0556 0.0321 0.0907 ( 2351 PWs) bands (ev): -14.0010 -14.0003 -14.0002 -13.9993 -13.0007 -13.0004 -12.9603 -12.9597 -12.9597 -12.9580 -5.4416 -5.4416 4.1511 4.1864 5.3039 5.4103 5.9788 5.9987 6.6318 6.6988 9.1403 9.1832 9.5550 9.5608 9.7649 9.7872 13.2413 13.2431 k = 0.0486 0.0281 0.0794 ( 2351 PWs) bands (ev): -14.0010 -14.0003 -14.0002 -13.9995 -13.0008 -13.0005 -12.9601 -12.9597 -12.9596 -12.9582 -5.4582 -5.4582 4.3029 4.3338 5.3382 5.4265 6.0128 6.0268 6.5502 6.6042 9.1097 9.1412 9.5457 9.5502 9.7049 9.7221 13.1492 13.1504 k = 0.0417 0.0241 0.0680 ( 2355 PWs) bands (ev): -14.0009 -14.0003 -14.0002 -13.9996 -13.0008 -13.0006 -12.9600 -12.9598 -12.9596 -12.9584 -5.4727 -5.4727 4.4525 4.4787 5.3640 5.4340 6.0440 6.0528 6.4678 6.5090 9.0806 9.1020 9.5386 9.5419 9.6545 9.6668 13.0666 13.0673 k = 0.0347 0.0200 0.0567 ( 2355 PWs) bands (ev): -14.0008 -14.0004 -14.0002 -13.9998 -13.0008 -13.0007 -12.9598 -12.9598 -12.9595 -12.9586 -5.4850 -5.4850 4.5987 4.6200 5.3798 5.4318 6.0716 6.0764 6.3867 6.4157 9.0536 9.0667 9.5334 9.5357 9.6132 9.6213 12.9945 12.9949 k = 0.0278 0.0160 0.0454 ( 2355 PWs) bands (ev): -14.0007 -14.0004 -14.0002 -13.9999 -13.0008 -13.0008 -12.9598 -12.9597 -12.9595 -12.9588 -5.4950 -5.4950 4.7402 4.7561 5.3835 5.4186 6.0948 6.0967 6.3098 6.3277 9.0295 9.0366 9.5297 9.5313 9.5804 9.5854 12.9340 12.9342 k = 0.0208 0.0120 0.0340 ( 2367 PWs) bands (ev): -14.0006 -14.0004 -14.0002 -14.0000 -13.0008 -13.0008 -12.9597 -12.9596 -12.9594 -12.9590 -5.5029 -5.5029 4.8748 4.8854 5.3719 5.3922 6.1132 6.1135 6.2412 6.2501 9.0093 9.0123 9.5273 9.5283 9.5557 9.5583 12.8860 12.8860 k = 0.0139 0.0080 0.0227 ( 2371 PWs) bands (ev): -14.0005 -14.0004 -14.0003 -14.0001 -13.0008 -13.0008 -12.9596 -12.9596 -12.9594 -12.9592 -5.5085 -5.5085 4.9999 5.0054 5.3417 5.3505 6.1260 6.1264 6.1860 6.1889 8.9938 8.9948 9.5258 9.5263 9.5384 9.5396 12.8511 12.8511 k = 0.0069 0.0040 0.0113 ( 2397 PWs) bands (ev): -14.0004 -14.0003 -14.0003 -14.0002 -13.0009 -13.0009 -12.9596 -12.9595 -12.9594 -12.9593 -5.5118 -5.5118 5.1111 5.1127 5.2906 5.2926 6.1338 6.1342 6.1496 6.1499 8.9841 8.9842 9.5250 9.5253 9.5281 9.5286 12.8299 12.8299 k = 0.0000 0.0000 0.0000 ( 2397 PWs) bands (ev): -14.0003 -14.0003 -14.0003 -14.0003 -13.0009 -13.0009 -12.9595 -12.9595 -12.9595 -12.9595 -5.5129 -5.5129 5.1854 5.1854 5.2368 5.2368 6.1367 6.1367 6.1367 6.1367 8.9807 8.9807 9.5249 9.5249 9.5249 9.5249 12.8228 12.8228 k = 0.0000 0.0000 0.0000 ( 2397 PWs) bands (ev): -14.0003 -14.0003 -14.0003 -14.0003 -13.0009 -13.0009 -12.9595 -12.9595 -12.9595 -12.9595 -5.5129 -5.5129 5.1854 5.1854 5.2368 5.2368 6.1367 6.1367 6.1367 6.1367 8.9807 8.9807 9.5249 9.5249 9.5249 9.5249 12.8228 12.8228 k = 0.0114 0.0066 0.0046 ( 2400 PWs) bands (ev): -14.0004 -14.0003 -14.0003 -14.0002 -13.0009 -13.0009 -12.9596 -12.9595 -12.9595 -12.9593 -5.5118 -5.5118 5.1116 5.1116 5.2918 5.2918 6.1346 6.1351 6.1489 6.1489 8.9842 8.9842 9.5260 9.5260 9.5273 9.5278 12.8299 12.8299 k = 0.0227 0.0131 0.0093 ( 2370 PWs) bands (ev): -14.0005 -14.0003 -14.0003 -14.0001 -13.0008 -13.0008 -12.9596 -12.9595 -12.9595 -12.9592 -5.5084 -5.5084 5.0017 5.0017 5.3469 5.3469 6.1289 6.1299 6.1842 6.1842 8.9945 8.9945 9.5293 9.5293 9.5351 9.5362 12.8512 12.8512 k = 0.0341 0.0197 0.0139 ( 2367 PWs) bands (ev): -14.0006 -14.0003 -14.0003 -14.0000 -13.0008 -13.0008 -12.9597 -12.9595 -12.9595 -12.9590 -5.5028 -5.5028 4.8777 4.8777 5.3843 5.3843 6.1197 6.1212 6.2380 6.2380 9.0118 9.0118 9.5353 9.5353 9.5482 9.5497 12.8863 12.8863 k = 0.0455 0.0262 0.0186 ( 2367 PWs) bands (ev): -14.0007 -14.0003 -14.0003 -13.9999 -13.0008 -13.0008 -12.9597 -12.9596 -12.9596 -12.9588 -5.4949 -5.4949 4.7436 4.7436 5.4059 5.4059 6.1071 6.1091 6.3046 6.3046 9.0361 9.0361 9.5442 9.5442 9.5663 9.5684 12.9346 12.9346 k = 0.0568 0.0328 0.0232 ( 2361 PWs) bands (ev): -14.0008 -14.0003 -14.0003 -13.9998 -13.0007 -13.0007 -12.9598 -12.9597 -12.9597 -12.9586 -5.4849 -5.4849 4.6019 4.6019 5.4148 5.4148 6.0912 6.0937 6.3780 6.3780 9.0673 9.0673 9.5567 9.5567 9.5893 9.5918 12.9953 12.9953 k = 0.0682 0.0394 0.0278 ( 2361 PWs) bands (ev): -14.0008 -14.0003 -14.0003 -13.9996 -13.0007 -13.0007 -12.9598 -12.9598 -12.9597 -12.9583 -5.4726 -5.4726 4.4545 4.4545 5.4141 5.4141 6.0724 6.0753 6.4532 6.4532 9.1054 9.1054 9.5735 9.5735 9.6167 9.6197 13.0676 13.0676 k = 0.0795 0.0459 0.0325 ( 2361 PWs) bands (ev): -14.0009 -14.0003 -14.0003 -13.9995 -13.0006 -13.0006 -12.9600 -12.9600 -12.9597 -12.9581 -5.4581 -5.4581 4.3027 4.3027 5.4061 5.4061 6.0508 6.0541 6.5264 6.5264 9.1501 9.1501 9.5954 9.5954 9.6483 9.6517 13.1503 13.1503 k = 0.0909 0.0525 0.0371 ( 2343 PWs) bands (ev): -14.0009 -14.0003 -14.0003 -13.9994 -13.0006 -13.0006 -12.9601 -12.9601 -12.9596 -12.9578 -5.4414 -5.4414 4.1478 4.1478 5.3923 5.3923 6.0266 6.0303 6.5950 6.5950 9.2011 9.2011 9.6234 9.6234 9.6836 9.6873 13.2419 13.2419 k = 0.1023 0.0590 0.0418 ( 2343 PWs) bands (ev): -14.0010 -14.0003 -14.0003 -13.9993 -13.0005 -13.0005 -12.9603 -12.9603 -12.9596 -12.9575 -5.4226 -5.4226 3.9905 3.9905 5.3742 5.3742 6.0003 6.0043 6.6569 6.6569 9.2574 9.2574 9.6586 9.6586 9.7221 9.7262 13.3410 13.3410 k = 0.1136 0.0656 0.0464 ( 2340 PWs) bands (ev): -14.0010 -14.0002 -14.0002 -13.9992 -13.0004 -13.0004 -12.9605 -12.9605 -12.9594 -12.9572 -5.4017 -5.4017 3.8317 3.8317 5.3526 5.3526 5.9720 5.9763 6.7111 6.7111 9.3177 9.3177 9.7024 9.7024 9.7634 9.7678 13.4457 13.4457 k = 0.1250 0.0722 0.0510 ( 2340 PWs) bands (ev): -14.0010 -14.0002 -14.0002 -13.9990 -13.0003 -13.0003 -12.9607 -12.9607 -12.9593 -12.9569 -5.3787 -5.3787 3.6718 3.6718 5.3281 5.3281 5.9420 5.9466 6.7568 6.7568 9.3804 9.3804 9.7563 9.7563 9.8069 9.8116 13.5539 13.5539 k = 0.1364 0.0787 0.0557 ( 2340 PWs) bands (ev): -14.0011 -14.0002 -14.0002 -13.9989 -13.0002 -13.0002 -12.9609 -12.9609 -12.9592 -12.9566 -5.3537 -5.3537 3.5114 3.5114 5.3015 5.3015 5.9106 5.9154 6.7940 6.7940 9.4434 9.4434 9.8219 9.8219 9.8521 9.8570 13.6629 13.6629 k = 0.1477 0.0853 0.0603 ( 2343 PWs) bands (ev): -14.0011 -14.0002 -14.0002 -13.9988 -13.0001 -13.0001 -12.9611 -12.9611 -12.9590 -12.9563 -5.3267 -5.3267 3.3509 3.3509 5.2730 5.2730 5.8781 5.8831 6.8228 6.8228 9.5048 9.5048 9.8985 9.9003 9.9003 9.9036 13.7698 13.7698 k = 0.1591 0.0919 0.0649 ( 2343 PWs) bands (ev): -14.0011 -14.0002 -14.0002 -13.9987 -13.0000 -13.0000 -12.9613 -12.9613 -12.9588 -12.9559 -5.2978 -5.2978 3.1907 3.1907 5.2432 5.2432 5.8447 5.8498 6.8437 6.8437 9.5635 9.5635 9.9455 9.9508 9.9918 9.9918 13.8710 13.8710 k = 0.1705 0.0984 0.0696 ( 2343 PWs) bands (ev): -14.0010 -14.0001 -14.0001 -13.9986 -12.9998 -12.9998 -12.9616 -12.9616 -12.9586 -12.9556 -5.2670 -5.2670 3.0312 3.0312 5.2124 5.2124 5.8107 5.8159 6.8573 6.8573 9.6190 9.6190 9.9926 9.9980 10.0956 10.0956 13.9628 13.9628 k = 0.1818 0.1050 0.0742 ( 2349 PWs) bands (ev): -14.0010 -14.0001 -14.0001 -13.9985 -12.9997 -12.9997 -12.9619 -12.9619 -12.9583 -12.9553 -5.2344 -5.2344 2.8727 2.8727 5.1808 5.1808 5.7762 5.7816 6.8644 6.8644 9.6715 9.6715 10.0392 10.0448 10.2105 10.2105 14.0414 14.0414 k = 0.1932 0.1115 0.0789 ( 2355 PWs) bands (ev): -14.0010 -14.0001 -14.0001 -13.9984 -12.9996 -12.9996 -12.9621 -12.9621 -12.9581 -12.9549 -5.2000 -5.2000 2.7155 2.7155 5.1487 5.1487 5.7416 5.7470 6.8658 6.8658 9.7214 9.7214 10.0849 10.0905 10.3350 10.3350 14.1040 14.1040 k = 0.2045 0.1181 0.0835 ( 2358 PWs) bands (ev): -14.0010 -14.0001 -14.0001 -13.9983 -12.9994 -12.9994 -12.9624 -12.9624 -12.9578 -12.9546 -5.1641 -5.1641 2.5599 2.5599 5.1164 5.1164 5.7070 5.7124 6.8623 6.8623 9.7687 9.7687 10.1292 10.1349 10.4677 10.4677 14.1488 14.1488 k = 0.2159 0.1247 0.0881 ( 2346 PWs) bands (ev): -14.0009 -14.0001 -14.0001 -13.9982 -12.9993 -12.9993 -12.9627 -12.9627 -12.9575 -12.9542 -5.1266 -5.1266 2.4061 2.4061 5.0841 5.0841 5.6725 5.6780 6.8547 6.8547 9.8137 9.8137 10.1716 10.1773 10.6073 10.6073 14.1763 14.1763 k = 0.2273 0.1312 0.0928 ( 2349 PWs) bands (ev): -14.0009 -14.0000 -14.0000 -13.9981 -12.9991 -12.9991 -12.9630 -12.9630 -12.9572 -12.9539 -5.0876 -5.0876 2.2544 2.2544 5.0519 5.0519 5.6384 5.6439 6.8437 6.8437 9.8563 9.8563 10.2118 10.2175 10.7528 10.7528 14.1881 14.1881 k = 0.2386 0.1378 0.0974 ( 2349 PWs) bands (ev): -14.0008 -14.0000 -14.0000 -13.9980 -12.9990 -12.9990 -12.9633 -12.9633 -12.9569 -12.9535 -5.0473 -5.0473 2.1051 2.1051 5.0201 5.0201 5.6048 5.6102 6.8299 6.8299 9.8965 9.8965 10.2495 10.2551 10.9031 10.9031 14.1871 14.1871 k = 0.2500 0.1443 0.1021 ( 2352 PWs) bands (ev): -14.0007 -14.0000 -14.0000 -13.9979 -12.9988 -12.9988 -12.9636 -12.9636 -12.9565 -12.9532 -5.0058 -5.0058 1.9584 1.9584 4.9887 4.9887 5.5719 5.5772 6.8140 6.8140 9.9342 9.9342 10.2843 10.2898 11.0575 11.0575 14.1763 14.1763 k = 0.2614 0.1509 0.1067 ( 2358 PWs) bands (ev): -14.0007 -14.0000 -14.0000 -13.9979 -12.9987 -12.9987 -12.9639 -12.9639 -12.9562 -12.9529 -4.9632 -4.9632 1.8147 1.8147 4.9580 4.9580 5.5397 5.5449 6.7965 6.7965 9.9693 9.9693 10.3161 10.3215 11.2152 11.2152 14.1585 14.1585 k = 0.2727 0.1575 0.1113 ( 2358 PWs) bands (ev): -14.0006 -13.9999 -13.9999 -13.9978 -12.9985 -12.9985 -12.9642 -12.9642 -12.9559 -12.9525 -4.9198 -4.9198 1.6741 1.6741 4.9281 4.9281 5.5085 5.5135 6.7778 6.7778 10.0017 10.0017 10.3447 10.3501 11.3755 11.3755 14.1362 14.1362 k = 0.2841 0.1640 0.1160 ( 2358 PWs) bands (ev): -14.0005 -13.9999 -13.9999 -13.9977 -12.9984 -12.9984 -12.9645 -12.9645 -12.9555 -12.9522 -4.8755 -4.8755 1.5370 1.5370 4.8990 4.8990 5.4782 5.4831 6.7584 6.7584 10.0312 10.0312 10.3703 10.3754 11.5376 11.5376 14.1117 14.1117 k = 0.2955 0.1706 0.1206 ( 2358 PWs) bands (ev): -14.0004 -13.9999 -13.9999 -13.9977 -12.9982 -12.9982 -12.9648 -12.9648 -12.9552 -12.9519 -4.8308 -4.8308 1.4036 1.4036 4.8709 4.8709 5.4490 5.4538 6.7385 6.7385 10.0580 10.0580 10.3926 10.3976 11.7008 11.7008 14.0868 14.0868 k = 0.3068 0.1771 0.1253 ( 2358 PWs) bands (ev): -14.0003 -13.9999 -13.9999 -13.9977 -12.9981 -12.9981 -12.9651 -12.9651 -12.9548 -12.9517 -4.7857 -4.7857 1.2742 1.2742 4.8439 4.8439 5.4210 5.4256 6.7185 6.7185 10.0820 10.0820 10.4119 10.4167 11.8642 11.8642 14.0632 14.0632 k = 0.3182 0.1837 0.1299 ( 2364 PWs) bands (ev): -14.0002 -13.9999 -13.9999 -13.9976 -12.9979 -12.9979 -12.9653 -12.9653 -12.9545 -12.9514 -4.7405 -4.7405 1.1492 1.1492 4.8180 4.8180 5.3942 5.3986 6.6987 6.6987 10.1033 10.1033 10.4284 10.4330 12.0267 12.0267 14.0426 14.0426 k = 0.3295 0.1903 0.1345 ( 2370 PWs) bands (ev): -14.0001 -13.9999 -13.9999 -13.9976 -12.9978 -12.9978 -12.9656 -12.9656 -12.9541 -12.9512 -4.6955 -4.6955 1.0289 1.0289 4.7934 4.7934 5.3688 5.3730 6.6792 6.6792 10.1220 10.1220 10.4421 10.4465 12.1870 12.1870 14.0266 14.0266 k = 0.3409 0.1968 0.1392 ( 2370 PWs) bands (ev): -14.0000 -13.9998 -13.9998 -13.9976 -12.9977 -12.9977 -12.9659 -12.9659 -12.9538 -12.9509 -4.6509 -4.6509 0.9135 0.9135 4.7701 4.7701 5.3447 5.3487 6.6603 6.6603 10.1382 10.1382 10.4533 10.4575 12.3434 12.3434 14.0170 14.0170 k = 0.3523 0.2034 0.1438 ( 2367 PWs) bands (ev): -13.9999 -13.9998 -13.9998 -13.9976 -12.9975 -12.9975 -12.9661 -12.9661 -12.9534 -12.9507 -4.6070 -4.6070 0.8035 0.8035 4.7481 4.7481 5.3221 5.3259 6.6421 6.6421 10.1522 10.1522 10.4624 10.4662 12.4938 12.4938 14.0163 14.0163 k = 0.3636 0.2099 0.1485 ( 2364 PWs) bands (ev): -13.9998 -13.9998 -13.9998 -13.9976 -12.9974 -12.9974 -12.9664 -12.9664 -12.9531 -12.9505 -4.5641 -4.5641 0.6993 0.6993 4.7276 4.7276 5.3010 5.3046 6.6249 6.6249 10.1640 10.1640 10.4694 10.4730 12.6355 12.6355 14.0268 14.0268 k = 0.3750 0.2165 0.1531 ( 2364 PWs) bands (ev): -13.9998 -13.9998 -13.9996 -13.9976 -12.9973 -12.9973 -12.9666 -12.9666 -12.9528 -12.9504 -4.5227 -4.5227 0.6012 0.6012 4.7085 4.7085 5.2815 5.2848 6.6086 6.6086 10.1739 10.1739 10.4748 10.4781 12.7651 12.7651 14.0518 14.0518 k = 0.3864 0.2231 0.1577 ( 2352 PWs) bands (ev): -13.9998 -13.9998 -13.9995 -13.9977 -12.9972 -12.9972 -12.9668 -12.9668 -12.9524 -12.9502 -4.4830 -4.4830 0.5096 0.5096 4.6910 4.6910 5.2635 5.2665 6.5935 6.5935 10.1821 10.1821 10.4787 10.4817 12.8793 12.8793 14.0941 14.0941 k = 0.3977 0.2296 0.1624 ( 2352 PWs) bands (ev): -13.9998 -13.9998 -13.9994 -13.9977 -12.9971 -12.9971 -12.9670 -12.9670 -12.9521 -12.9501 -4.4454 -4.4454 0.4250 0.4250 4.6750 4.6750 5.2472 5.2499 6.5795 6.5795 10.1889 10.1889 10.4814 10.4842 12.9754 12.9754 14.1561 14.1561 k = 0.4091 0.2362 0.1670 ( 2358 PWs) bands (ev): -13.9998 -13.9998 -13.9993 -13.9978 -12.9970 -12.9970 -12.9672 -12.9672 -12.9519 -12.9500 -4.4103 -4.4103 0.3477 0.3477 4.6606 4.6606 5.2325 5.2350 6.5669 6.5669 10.1943 10.1943 10.4832 10.4857 13.0521 13.0521 14.2379 14.2379 k = 0.4205 0.2427 0.1716 ( 2358 PWs) bands (ev): -13.9998 -13.9998 -13.9992 -13.9978 -12.9969 -12.9969 -12.9673 -12.9673 -12.9516 -12.9500 -4.3782 -4.3782 0.2783 0.2783 4.6478 4.6478 5.2195 5.2217 6.5556 6.5556 10.1986 10.1986 10.4843 10.4865 13.1103 13.1103 14.3375 14.3375 k = 0.4318 0.2493 0.1763 ( 2355 PWs) bands (ev): -13.9998 -13.9998 -13.9990 -13.9979 -12.9968 -12.9968 -12.9675 -12.9675 -12.9513 -12.9499 -4.3493 -4.3493 0.2171 0.2171 4.6367 4.6367 5.2082 5.2101 6.5457 6.5457 10.2020 10.2020 10.4848 10.4867 13.1526 13.1526 14.4505 14.4505 k = 0.4432 0.2559 0.1809 ( 2356 PWs) bands (ev): -13.9998 -13.9998 -13.9989 -13.9979 -12.9968 -12.9968 -12.9676 -12.9676 -12.9511 -12.9499 -4.3242 -4.3242 0.1645 0.1645 4.6273 4.6273 5.1987 5.2002 6.5372 6.5372 10.2046 10.2046 10.4850 10.4866 13.1822 13.1822 14.5708 14.5708 k = 0.4545 0.2624 0.1856 ( 2368 PWs) bands (ev): -13.9998 -13.9998 -13.9988 -13.9980 -12.9967 -12.9967 -12.9677 -12.9677 -12.9509 -12.9499 -4.3031 -4.3031 0.1209 0.1209 4.6195 4.6195 5.1908 5.1921 6.5303 6.5303 10.2065 10.2065 10.4850 10.4863 13.2023 13.2023 14.6913 14.6913 k = 0.4659 0.2690 0.1902 ( 2368 PWs) bands (ev): -13.9998 -13.9998 -13.9987 -13.9981 -12.9967 -12.9967 -12.9678 -12.9678 -12.9507 -12.9500 -4.2863 -4.2863 0.0866 0.0866 4.6135 4.6135 5.1848 5.1857 6.5248 6.5248 10.2079 10.2079 10.4849 10.4858 13.2156 13.2156 14.8034 14.8034 k = 0.4773 0.2756 0.1948 ( 2362 PWs) bands (ev): -13.9998 -13.9998 -13.9986 -13.9982 -12.9966 -12.9966 -12.9678 -12.9678 -12.9505 -12.9500 -4.2741 -4.2741 0.0619 0.0619 4.6091 4.6091 5.1805 5.1811 6.5209 6.5209 10.2088 10.2088 10.4848 10.4854 13.2238 13.2238 14.8970 14.8970 k = 0.4886 0.2821 0.1995 ( 2362 PWs) bands (ev): -13.9998 -13.9998 -13.9985 -13.9983 -12.9966 -12.9966 -12.9679 -12.9679 -12.9503 -12.9501 -4.2667 -4.2667 0.0471 0.0471 4.6066 4.6066 5.1780 5.1783 6.5186 6.5186 10.2094 10.2094 10.4848 10.4851 13.2283 13.2283 14.9604 14.9604 k = 0.5000 0.2887 0.2041 ( 2362 PWs) bands (ev): -13.9998 -13.9998 -13.9984 -13.9984 -12.9966 -12.9966 -12.9679 -12.9679 -12.9502 -12.9502 -4.2642 -4.2642 0.0421 0.0421 4.6057 4.6057 5.1773 5.1773 6.5178 6.5178 10.2095 10.2095 10.4849 10.4849 13.2297 13.2297 14.9830 14.9830 k = 0.5000 0.2887 0.2041 ( 2362 PWs) bands (ev): -13.9998 -13.9998 -13.9984 -13.9984 -12.9966 -12.9966 -12.9679 -12.9679 -12.9502 -12.9502 -4.2642 -4.2642 0.0421 0.0421 4.6057 4.6057 5.1773 5.1773 6.5178 6.5178 10.2095 10.2095 10.4849 10.4849 13.2297 13.2297 14.9830 14.9830 k = 0.5040 0.2770 0.2107 ( 2362 PWs) bands (ev): -14.0002 -13.9995 -13.9983 -13.9983 -12.9974 -12.9959 -12.9681 -12.9676 -12.9502 -12.9502 -4.2636 -4.2631 0.0393 0.0449 4.5874 4.6106 5.1671 5.1675 6.5223 6.5447 10.2101 10.2111 10.4852 10.4852 13.2299 13.2343 14.9782 14.9800 k = 0.5081 0.2654 0.2173 ( 2357 PWs) bands (ev): -14.0008 -13.9994 -13.9982 -13.9979 -12.9982 -12.9951 -12.9683 -12.9674 -12.9502 -12.9502 -4.2611 -4.2601 0.0365 0.0477 4.5556 4.6020 5.1378 5.1410 6.5573 6.6001 10.2122 10.2143 10.4868 10.4870 13.2342 13.2432 14.9670 14.9690 k = 0.5121 0.2538 0.2239 ( 2356 PWs) bands (ev): -14.0013 -13.9995 -13.9980 -13.9974 -12.9989 -12.9943 -12.9685 -12.9671 -12.9502 -12.9502 -4.2568 -4.2553 0.0336 0.0506 4.5098 4.5796 5.0941 5.1032 6.6185 6.6786 10.2145 10.2179 10.4915 10.4921 13.2413 13.2549 14.9510 14.9516 k = 0.5161 0.2421 0.2305 ( 2352 PWs) bands (ev): -14.0019 -13.9996 -13.9978 -13.9969 -12.9997 -12.9936 -12.9687 -12.9668 -12.9503 -12.9503 -4.2508 -4.2487 0.0307 0.0533 4.4503 4.5426 5.0424 5.0596 6.7003 6.7745 10.2150 10.2197 10.5019 10.5033 13.2486 13.2670 14.9279 14.9351 k = 0.5202 0.2305 0.2370 ( 2354 PWs) bands (ev): -14.0025 -13.9998 -13.9976 -13.9963 -13.0004 -12.9928 -12.9688 -12.9665 -12.9503 -12.9503 -4.2430 -4.2403 0.0277 0.0560 4.3781 4.4908 4.9885 5.0143 6.7970 6.8826 10.2120 10.2180 10.5211 10.5232 13.2532 13.2765 14.9017 14.9203 k = 0.5242 0.2188 0.2436 ( 2350 PWs) bands (ev): -14.0031 -13.9999 -13.9974 -13.9958 -13.0012 -12.9921 -12.9689 -12.9662 -12.9504 -12.9504 -4.2334 -4.2302 0.0244 0.0585 4.2951 4.4248 4.9364 4.9695 6.9036 6.9985 10.2050 10.2120 10.5507 10.5536 13.2517 13.2795 14.8742 14.9097 k = 0.5282 0.2072 0.2502 ( 2353 PWs) bands (ev): -14.0036 -14.0001 -13.9971 -13.9952 -13.0019 -12.9914 -12.9691 -12.9659 -12.9504 -12.9504 -4.2222 -4.2184 0.0207 0.0607 4.2037 4.3467 4.8878 4.9260 7.0161 7.1189 10.1950 10.2023 10.5914 10.5949 13.2408 13.2724 14.8461 14.9039 k = 0.5323 0.1956 0.2568 ( 2352 PWs) bands (ev): -14.0042 -14.0002 -13.9969 -13.9947 -13.0026 -12.9907 -12.9691 -12.9656 -12.9505 -12.9505 -4.2093 -4.2049 0.0167 0.0624 4.1063 4.2594 4.8426 4.8838 7.1315 7.2408 10.1839 10.1908 10.6426 10.6464 13.2181 13.2520 14.8158 14.9010 k = 0.5363 0.1839 0.2634 ( 2351 PWs) bands (ev): -14.0047 -14.0003 -13.9967 -13.9941 -13.0033 -12.9901 -12.9692 -12.9652 -12.9506 -12.9505 -4.1948 -4.1898 0.0120 0.0637 4.0052 4.1659 4.8001 4.8425 7.2469 7.3617 10.1743 10.1798 10.7033 10.7073 13.1820 13.2161 14.7801 14.8951 k = 0.5403 0.1723 0.2700 ( 2355 PWs) bands (ev): -14.0053 -14.0005 -13.9965 -13.9936 -13.0040 -12.9894 -12.9693 -12.9649 -12.9507 -12.9506 -4.1788 -4.1732 0.0066 0.0642 3.9023 4.0691 4.7593 4.8019 7.3601 7.4794 10.1684 10.1715 10.7725 10.7766 13.1324 13.1641 14.7354 14.8776 k = 0.5444 0.1606 0.2766 ( 2353 PWs) bands (ev): -14.0058 -14.0006 -13.9963 -13.9931 -13.0047 -12.9888 -12.9693 -12.9645 -12.9508 -12.9506 -4.1614 -4.1552 0.0004 0.0639 3.7994 3.9711 4.7195 4.7615 7.4688 7.5917 10.1681 10.1688 10.8493 10.8534 13.0701 13.0967 14.6801 14.8412 k = 0.5484 0.1490 0.2831 ( 2351 PWs) bands (ev): -14.0063 -14.0007 -13.9960 -13.9927 -13.0053 -12.9882 -12.9693 -12.9642 -12.9509 -12.9507 -4.1426 -4.1357 -0.0069 0.0625 3.6979 3.8738 4.6801 4.7214 7.5712 7.6965 10.1712 10.1776 10.9329 10.9369 12.9971 13.0157 14.6152 14.7852 k = 0.5524 0.1374 0.2897 ( 2355 PWs) bands (ev): -14.0067 -14.0008 -13.9958 -13.9922 -13.0059 -12.9877 -12.9692 -12.9638 -12.9510 -12.9508 -4.1225 -4.1150 -0.0153 0.0599 3.5987 3.7785 4.6410 4.6813 7.6654 7.7921 10.1824 10.1966 11.0228 11.0264 12.9154 12.9236 14.5433 14.7141 k = 0.5565 0.1257 0.2963 ( 2355 PWs) bands (ev): -14.0072 -14.0009 -13.9956 -13.9918 -13.0065 -12.9872 -12.9692 -12.9635 -12.9511 -12.9508 -4.1013 -4.0931 -0.0251 0.0559 3.5030 3.6863 4.6021 4.6413 7.7501 7.8767 10.2026 10.2273 11.1181 11.1212 12.8229 12.8277 14.4672 14.6339 k = 0.5605 0.1141 0.3029 ( 2359 PWs) bands (ev): -14.0076 -14.0010 -13.9954 -13.9914 -13.0070 -12.9867 -12.9691 -12.9632 -12.9512 -12.9509 -4.0790 -4.0702 -0.0363 0.0503 3.4116 3.5982 4.5632 4.6014 7.8240 7.9494 10.2323 10.2704 11.2184 11.2206 12.7166 12.7365 14.3890 14.5493 k = 0.5645 0.1024 0.3095 ( 2357 PWs) bands (ev): -14.0080 -14.0011 -13.9952 -13.9910 -13.0075 -12.9863 -12.9690 -12.9628 -12.9513 -12.9510 -4.0558 -4.0464 -0.0490 0.0429 3.3252 3.5149 4.5244 4.5617 7.8867 8.0094 10.2708 10.3258 11.3230 11.3240 12.6073 12.6447 14.3104 14.4631 k = 0.5685 0.0908 0.3161 ( 2357 PWs) bands (ev): -14.0084 -14.0012 -13.9950 -13.9907 -13.0080 -12.9860 -12.9689 -12.9625 -12.9515 -12.9510 -4.0319 -4.0218 -0.0634 0.0337 3.2444 3.4371 4.4859 4.5224 7.9378 8.0568 10.3169 10.3923 11.4303 11.4313 12.4983 12.5552 14.2324 14.3775 k = 0.5726 0.0792 0.3226 ( 2347 PWs) bands (ev): -14.0088 -14.0013 -13.9948 -13.9903 -13.0085 -12.9857 -12.9687 -12.9622 -12.9516 -12.9511 -4.0075 -3.9966 -0.0794 0.0225 3.1698 3.3652 4.4478 4.4836 7.9778 8.0923 10.3680 10.4676 11.5385 11.5426 12.3933 12.4713 14.1558 14.2936 k = 0.5766 0.0675 0.3292 ( 2350 PWs) bands (ev): -14.0091 -14.0014 -13.9946 -13.9900 -13.0089 -12.9854 -12.9685 -12.9619 -12.9517 -12.9511 -3.9826 -3.9710 -0.0970 0.0093 3.1018 3.2996 4.4102 4.4455 8.0075 8.1169 10.4204 10.5477 11.6468 11.6563 12.2970 12.3971 14.0811 14.2121 k = 0.5806 0.0559 0.3358 ( 2346 PWs) bands (ev): -14.0094 -14.0014 -13.9944 -13.9898 -13.0093 -12.9852 -12.9683 -12.9616 -12.9518 -12.9512 -3.9575 -3.9452 -0.1162 -0.0059 3.0408 3.2407 4.3733 4.4081 8.0279 8.1320 10.4693 10.6271 11.7522 11.7715 12.2172 12.3368 14.0090 14.1338 k = 0.5847 0.0442 0.3424 ( 2348 PWs) bands (ev): -14.0097 -14.0015 -13.9942 -13.9895 -13.0096 -12.9851 -12.9680 -12.9613 -12.9520 -12.9512 -3.9325 -3.9195 -0.1368 -0.0230 2.9871 3.1888 4.3372 4.3716 8.0403 8.1392 10.5094 10.6982 11.8475 11.8873 12.1666 12.2954 13.9397 14.0592 k = 0.5887 0.0326 0.3490 ( 2350 PWs) bands (ev): -14.0099 -14.0015 -13.9941 -13.9893 -13.0099 -12.9850 -12.9677 -12.9611 -12.9521 -12.9513 -3.9077 -3.8941 -0.1585 -0.0419 2.9408 3.1438 4.3020 4.3362 8.0461 8.1399 10.5351 10.7517 11.9199 12.0023 12.1655 12.2778 13.8738 13.9888 k = 0.5927 0.0210 0.3556 ( 2348 PWs) bands (ev): -14.0101 -14.0016 -13.9939 -13.9891 -13.0102 -12.9850 -12.9675 -12.9608 -12.9522 -12.9513 -3.8835 -3.8693 -0.1811 -0.0621 2.9021 3.1060 4.2679 4.3021 8.0465 8.1355 10.5420 10.7784 11.9681 12.1145 12.2220 12.2884 13.8118 13.9233 k = 0.5968 0.0093 0.3622 ( 2349 PWs) bands (ev): -14.0103 -14.0016 -13.9938 -13.9890 -13.0104 -12.9850 -12.9671 -12.9606 -12.9523 -12.9513 -3.8601 -3.8453 -0.2042 -0.0835 2.8709 3.0753 4.2351 4.2692 8.0427 8.1273 10.5278 10.7726 12.0197 12.2197 12.3121 12.3308 13.7545 13.8635 k = 0.6008-0.0023 0.3687 ( 2347 PWs) bands (ev): -14.0105 -14.0017 -13.9936 -13.9888 -13.0106 -12.9851 -12.9668 -12.9604 -12.9525 -12.9513 -3.8379 -3.8225 -0.2273 -0.1055 2.8472 3.0516 4.2036 4.2378 8.0357 8.1163 10.4928 10.7350 12.0928 12.3147 12.4050 12.4137 13.7029 13.8109 k = 0.6048-0.0140 0.3753 ( 2338 PWs) bands (ev): -14.0106 -14.0017 -13.9935 -13.9887 -13.0107 -12.9852 -12.9665 -12.9602 -12.9526 -12.9513 -3.8171 -3.8013 -0.2499 -0.1276 2.8307 3.0348 4.1736 4.2081 8.0264 8.1034 10.4395 10.6712 12.1878 12.4048 12.4997 12.5178 13.6587 13.7673 k = 0.6089-0.0256 0.3819 ( 2339 PWs) bands (ev): -14.0107 -14.0018 -13.9934 -13.9887 -13.0108 -12.9854 -12.9661 -12.9600 -12.9527 -12.9514 -3.7981 -3.7818 -0.2715 -0.1493 2.8212 3.0247 4.1452 4.1800 8.0156 8.0895 10.3712 10.5886 12.2973 12.4963 12.6006 12.6201 13.6242 13.7355 k = 0.6129-0.0372 0.3885 ( 2339 PWs) bands (ev): -14.0108 -14.0018 -13.9933 -13.9886 -13.0109 -12.9856 -12.9657 -12.9599 -12.9528 -12.9514 -3.7811 -3.7646 -0.2915 -0.1698 2.8186 3.0210 4.1184 4.1537 8.0040 8.0751 10.2914 10.4934 12.4120 12.5867 12.7007 12.7182 13.6031 13.7198 k = 0.6169-0.0489 0.3951 ( 2337 PWs) bands (ev): -14.0109 -14.0019 -13.9932 -13.9886 -13.0109 -12.9858 -12.9654 -12.9597 -12.9529 -12.9514 -3.7667 -3.7499 -0.3091 -0.1886 2.8223 3.0235 4.0934 4.1292 7.9920 8.0607 10.2032 10.3902 12.5223 12.6696 12.7960 12.8102 13.6007 13.7257 k = 0.6210-0.0605 0.4017 ( 2330 PWs) bands (ev): -14.0109 -14.0019 -13.9931 -13.9886 -13.0109 -12.9861 -12.9650 -12.9596 -12.9530 -12.9514 -3.7550 -3.7382 -0.3238 -0.2049 2.8320 3.0317 4.0703 4.1068 7.9800 8.0468 10.1094 10.2822 12.6186 12.7382 12.8830 12.8941 13.6238 13.7593 k = 0.6250-0.0722 0.4082 ( 2330 PWs) bands (ev): -14.0109 -14.0019 -13.9931 -13.9886 -13.0109 -12.9865 -12.9646 -12.9595 -12.9531 -12.9514 -3.7464 -3.7296 -0.3350 -0.2181 2.8475 3.0455 4.0492 4.0865 7.9685 8.0336 10.0120 10.1718 12.6929 12.7879 12.9587 12.9682 13.6786 13.8249 k = 0.6250-0.0722 0.4082 ( 2330 PWs) bands (ev): -14.0109 -14.0019 -13.9931 -13.9886 -13.0109 -12.9865 -12.9646 -12.9595 -12.9531 -12.9514 -3.7464 -3.7296 -0.3350 -0.2181 2.8475 3.0455 4.0492 4.0865 7.9685 8.0336 10.0120 10.1718 12.6929 12.7879 12.9587 12.9682 13.6786 13.8249 k = 0.6181-0.0682 0.4196 ( 2330 PWs) bands (ev): -14.0109 -14.0019 -13.9931 -13.9886 -13.0109 -12.9864 -12.9647 -12.9595 -12.9531 -12.9514 -3.7460 -3.7292 -0.3352 -0.2182 2.8482 3.0465 4.0436 4.0818 7.9775 8.0443 10.0125 10.1723 12.6712 12.7814 12.9060 12.9786 13.7010 13.8542 k = 0.6111-0.0642 0.4309 ( 2337 PWs) bands (ev): -14.0109 -14.0019 -13.9930 -13.9886 -13.0109 -12.9863 -12.9647 -12.9595 -12.9531 -12.9514 -3.7448 -3.7280 -0.3359 -0.2186 2.8504 3.0494 4.0270 4.0679 8.0042 8.0762 10.0143 10.1738 12.6115 12.7578 12.8197 12.9517 13.7650 13.9314 k = 0.6042-0.0601 0.4423 ( 2339 PWs) bands (ev): -14.0110 -14.0018 -13.9930 -13.9886 -13.0110 -12.9861 -12.9648 -12.9595 -12.9530 -12.9514 -3.7429 -3.7259 -0.3371 -0.2191 2.8541 3.0544 4.0003 4.0450 8.0483 8.1281 10.0172 10.1762 12.5234 12.6947 12.7362 12.8958 13.8599 14.0383 k = 0.5972-0.0561 0.4536 ( 2346 PWs) bands (ev): -14.0111 -14.0018 -13.9929 -13.9886 -13.0112 -12.9859 -12.9650 -12.9595 -12.9530 -12.9515 -3.7403 -3.7231 -0.3387 -0.2199 2.8592 3.0614 3.9651 4.0139 8.1090 8.1988 10.0213 10.1795 12.4155 12.5799 12.6766 12.8222 13.9736 14.1620 k = 0.5903-0.0521 0.4649 ( 2347 PWs) bands (ev): -14.0112 -14.0017 -13.9929 -13.9886 -13.0113 -12.9855 -12.9652 -12.9594 -12.9530 -12.9515 -3.7370 -3.7196 -0.3407 -0.2210 2.8657 3.0703 3.9226 3.9756 8.1851 8.2866 10.0268 10.1837 12.2948 12.4522 12.6095 12.7377 14.0978 14.2954 k = 0.5833-0.0481 0.4763 ( 2349 PWs) bands (ev): -14.0113 -14.0016 -13.9928 -13.9887 -13.0115 -12.9852 -12.9654 -12.9594 -12.9530 -12.9515 -3.7331 -3.7154 -0.3432 -0.2223 2.8734 3.0811 3.8746 3.9311 8.2749 8.3898 10.0337 10.1886 12.1664 12.3189 12.5332 12.6456 14.2271 14.4341 k = 0.5764-0.0441 0.4876 ( 2348 PWs) bands (ev): -14.0115 -14.0016 -13.9927 -13.9887 -13.0117 -12.9848 -12.9656 -12.9593 -12.9530 -12.9515 -3.7287 -3.7107 -0.3461 -0.2238 2.8822 3.0939 3.8227 3.8818 8.3766 8.5068 10.0425 10.1942 12.0334 12.1827 12.4500 12.5485 14.3584 14.5754 k = 0.5694-0.0401 0.4990 ( 2350 PWs) bands (ev): -14.0116 -14.0015 -13.9926 -13.9887 -13.0120 -12.9843 -12.9659 -12.9593 -12.9529 -12.9515 -3.7239 -3.7056 -0.3493 -0.2256 2.8920 3.1085 3.7684 3.8292 8.4878 8.6357 10.0534 10.2005 11.8980 12.0451 12.3623 12.4486 14.4894 14.7177 k = 0.5625-0.0361 0.5103 ( 2340 PWs) bands (ev): -14.0117 -14.0014 -13.9925 -13.9887 -13.0122 -12.9839 -12.9662 -12.9593 -12.9529 -12.9516 -3.7187 -3.7001 -0.3529 -0.2277 2.9026 3.1250 3.7135 3.7744 8.6059 8.7747 10.0671 10.2076 11.7615 11.9071 12.2723 12.3479 14.6182 14.8594 k = 0.5556-0.0321 0.5217 ( 2344 PWs) bands (ev): -14.0119 -14.0013 -13.9925 -13.9887 -13.0124 -12.9834 -12.9664 -12.9592 -12.9529 -12.9516 -3.7134 -3.6944 -0.3568 -0.2300 2.9136 3.1433 3.6592 3.7188 8.7279 8.9217 10.0846 10.2158 11.6249 11.7693 12.1823 12.2483 14.7431 14.9994 k = 0.5486-0.0281 0.5330 ( 2342 PWs) bands (ev): -14.0120 -14.0013 -13.9924 -13.9887 -13.0126 -12.9829 -12.9667 -12.9592 -12.9529 -12.9516 -3.7080 -3.6886 -0.3608 -0.2325 2.9248 3.1633 3.6071 3.6635 8.8501 9.0745 10.1072 10.2258 11.4888 11.6323 12.0940 12.1519 14.8626 15.1363 k = 0.5417-0.0241 0.5443 ( 2342 PWs) bands (ev): -14.0121 -14.0012 -13.9923 -13.9887 -13.0128 -12.9825 -12.9670 -12.9592 -12.9528 -12.9516 -3.7027 -3.6830 -0.3649 -0.2351 2.9358 3.1850 3.5584 3.6094 8.9681 9.2301 10.1360 10.2397 11.3537 11.4966 12.0096 12.0604 14.9746 15.2689 k = 0.5347-0.0200 0.5557 ( 2347 PWs) bands (ev): -14.0122 -14.0011 -13.9922 -13.9887 -13.0129 -12.9821 -12.9673 -12.9591 -12.9528 -12.9516 -3.6977 -3.6776 -0.3690 -0.2378 2.9460 3.2083 3.5146 3.5576 9.0768 9.3843 10.1716 10.2621 11.2203 11.3625 11.9309 11.9759 15.0769 15.3953 k = 0.5278-0.0160 0.5670 ( 2351 PWs) bands (ev): -14.0123 -14.0011 -13.9922 -13.9887 -13.0131 -12.9817 -12.9675 -12.9591 -12.9528 -12.9517 -3.6931 -3.6727 -0.3728 -0.2404 2.9549 3.2331 3.4769 3.5088 9.1705 9.5302 10.2125 10.3015 11.0889 11.2304 11.8605 11.9002 15.1669 15.5129 k = 0.5208-0.0120 0.5784 ( 2341 PWs) bands (ev): -14.0124 -14.0011 -13.9921 -13.9887 -13.0132 -12.9814 -12.9677 -12.9591 -12.9527 -12.9517 -3.6892 -3.6686 -0.3762 -0.2428 2.9621 3.2591 3.4460 3.4641 9.2446 9.6575 10.2604 10.3656 10.9604 11.1011 11.8008 11.8353 15.2417 15.6179 k = 0.5139-0.0080 0.5897 ( 2343 PWs) bands (ev): -14.0125 -14.0011 -13.9921 -13.9887 -13.0133 -12.9812 -12.9679 -12.9591 -12.9527 -12.9517 -3.6861 -3.6653 -0.3790 -0.2448 2.9670 3.2859 3.4194 3.4279 9.2963 9.7524 10.3249 10.4518 10.8367 10.9763 11.7551 11.7832 15.2979 15.7040 k = 0.5069-0.0040 0.6010 ( 2345 PWs) bands (ev): -14.0125 -14.0010 -13.9920 -13.9886 -13.0133 -12.9810 -12.9680 -12.9591 -12.9527 -12.9517 -3.6841 -3.6632 -0.3809 -0.2462 2.9697 3.3116 3.3880 3.4118 9.3258 9.8061 10.4070 10.5483 10.7245 10.8624 11.7269 11.7469 15.3327 15.7623 k = 0.5000-0.0000 0.6124 ( 2352 PWs) bands (ev): -14.0125 -14.0010 -13.9920 -13.9886 -13.0134 -12.9810 -12.9680 -12.9591 -12.9527 -12.9517 -3.6834 -3.6625 -0.3816 -0.2467 2.9704 3.3264 3.3710 3.4069 9.3349 9.8219 10.4610 10.6080 10.6632 10.7991 11.7180 11.7320 15.3444 15.7831 k = 0.5000-0.0000 0.6124 ( 2352 PWs) bands (ev): -14.0125 -14.0010 -13.9920 -13.9886 -13.0134 -12.9810 -12.9680 -12.9591 -12.9527 -12.9517 -3.6834 -3.6625 -0.3816 -0.2467 2.9704 3.3264 3.3710 3.4069 9.3349 9.8219 10.4610 10.6080 10.6632 10.7991 11.7180 11.7320 15.3444 15.7831 k = 0.5000 0.0080 0.6010 ( 2346 PWs) bands (ev): -14.0125 -14.0010 -13.9921 -13.9886 -13.0133 -12.9810 -12.9680 -12.9591 -12.9527 -12.9517 -3.6849 -3.6639 -0.3799 -0.2451 2.9674 3.3021 3.3962 3.4160 9.3287 9.8097 10.4640 10.6083 10.6675 10.7988 11.7201 11.7494 15.3218 15.7431 k = 0.5000 0.0160 0.5897 ( 2342 PWs) bands (ev): -14.0125 -14.0010 -13.9921 -13.9886 -13.0133 -12.9810 -12.9680 -12.9591 -12.9527 -12.9517 -3.6891 -3.6684 -0.3749 -0.2402 2.9590 3.2669 3.4260 3.4504 9.3106 9.7755 10.4667 10.6117 10.6775 10.8031 11.7370 11.7892 15.2563 15.6374 k = 0.5000 0.0241 0.5784 ( 2342 PWs) bands (ev): -14.0124 -14.0010 -13.9921 -13.9886 -13.0132 -12.9811 -12.9681 -12.9592 -12.9527 -12.9517 -3.6962 -3.6757 -0.3666 -0.2321 2.9470 3.2340 3.4568 3.4989 9.2816 9.7243 10.4586 10.6135 10.6938 10.8245 11.7709 11.8452 15.1541 15.4904 k = 0.5000 0.0321 0.5670 ( 2342 PWs) bands (ev): -14.0123 -14.0011 -13.9922 -13.9887 -13.0131 -12.9812 -12.9681 -12.9592 -12.9526 -12.9517 -3.7059 -3.6857 -0.3554 -0.2212 2.9336 3.2050 3.4951 3.5516 9.2430 9.6612 10.4368 10.5965 10.7296 10.8680 11.8196 11.9141 15.0230 15.3190 k = 0.5000 0.0401 0.5557 ( 2342 PWs) bands (ev): -14.0122 -14.0011 -13.9923 -13.9887 -13.0130 -12.9813 -12.9681 -12.9593 -12.9526 -12.9517 -3.7182 -3.6984 -0.3414 -0.2076 2.9207 3.1805 3.5396 3.6069 9.1966 9.5901 10.4054 10.5617 10.7836 10.9290 11.8802 11.9931 14.8710 15.1335 k = 0.5000 0.0481 0.5443 ( 2344 PWs) bands (ev): -14.0121 -14.0011 -13.9925 -13.9887 -13.0128 -12.9815 -12.9682 -12.9594 -12.9526 -12.9517 -3.7328 -3.7135 -0.3249 -0.1917 2.9098 3.1610 3.5891 3.6643 9.1435 9.5136 10.3686 10.5178 10.8480 11.0021 11.9499 12.0800 14.7050 14.9406 k = 0.5000 0.0561 0.5330 ( 2340 PWs) bands (ev): -14.0120 -14.0011 -13.9926 -13.9887 -13.0126 -12.9816 -12.9683 -12.9595 -12.9525 -12.9517 -3.7496 -3.7308 -0.3064 -0.1739 2.9023 3.1468 3.6425 3.7234 9.0852 9.4334 10.3294 10.4699 10.9184 11.0833 12.0261 12.1725 14.5310 14.7452 k = 0.5000 0.0642 0.5217 ( 2350 PWs) bands (ev): -14.0118 -14.0011 -13.9927 -13.9888 -13.0124 -12.9818 -12.9683 -12.9597 -12.9524 -12.9516 -3.7683 -3.7501 -0.2861 -0.1546 2.8990 3.1384 3.6989 3.7838 9.0225 9.3504 10.2897 10.4208 10.9923 11.1698 12.1061 12.2688 14.3546 14.5514 k = 0.5000 0.0722 0.5103 ( 2348 PWs) bands (ev): -14.0116 -14.0011 -13.9929 -13.9888 -13.0122 -12.9820 -12.9684 -12.9598 -12.9524 -12.9516 -3.7887 -3.7711 -0.2646 -0.1344 2.9008 3.1360 3.7576 3.8453 8.9561 9.2654 10.2510 10.3724 11.0680 11.2595 12.1872 12.3667 14.1808 14.3633 k = 0.5000 0.0802 0.4990 ( 2350 PWs) bands (ev): -14.0114 -14.0011 -13.9931 -13.9889 -13.0119 -12.9823 -12.9685 -12.9600 -12.9523 -12.9516 -3.8105 -3.7937 -0.2422 -0.1136 2.9083 3.1399 3.8180 3.9075 8.8866 9.1785 10.2140 10.3258 11.1438 11.3503 12.2661 12.4638 14.0153 14.1853 k = 0.5000 0.0882 0.4876 ( 2352 PWs) bands (ev): -14.0112 -14.0011 -13.9933 -13.9890 -13.0116 -12.9825 -12.9686 -12.9602 -12.9522 -12.9515 -3.8336 -3.8175 -0.2194 -0.0926 2.9220 3.1503 3.8796 3.9702 8.8142 9.0900 10.1797 10.2819 11.2178 11.4401 12.3387 12.5566 13.8648 14.0229 k = 0.5000 0.0962 0.4763 ( 2346 PWs) bands (ev): -14.0109 -14.0011 -13.9935 -13.9892 -13.0113 -12.9828 -12.9686 -12.9605 -12.9521 -12.9515 -3.8576 -3.8422 -0.1965 -0.0721 2.9423 3.1676 3.9419 4.0330 8.7391 9.0000 10.1486 10.2413 11.2877 11.5260 12.4001 12.6400 13.7378 13.8833 k = 0.5000 0.1042 0.4649 ( 2358 PWs) bands (ev): -14.0106 -14.0012 -13.9937 -13.9893 -13.0109 -12.9831 -12.9687 -12.9607 -12.9520 -12.9515 -3.8824 -3.8677 -0.1739 -0.0523 2.9695 3.1918 4.0047 4.0957 8.6614 8.9082 10.1211 10.2046 11.3507 11.6041 12.4450 12.7071 13.6444 13.7759 k = 0.5000 0.1123 0.4536 ( 2356 PWs) bands (ev): -14.0103 -14.0011 -13.9939 -13.9895 -13.0105 -12.9835 -12.9688 -12.9610 -12.9519 -12.9514 -3.9076 -3.8937 -0.1521 -0.0335 3.0038 3.2232 4.0675 4.1579 8.5809 8.8146 10.0975 10.1721 11.4029 11.6682 12.4712 12.7504 13.5939 13.7108 k = 0.5000 0.1203 0.4423 ( 2354 PWs) bands (ev): -14.0100 -14.0011 -13.9941 -13.9897 -13.0101 -12.9838 -12.9689 -12.9612 -12.9518 -12.9514 -3.9331 -3.9199 -0.1311 -0.0162 3.0454 3.2616 4.1300 4.2196 8.4977 8.7191 10.0781 10.1442 11.4401 11.7094 12.4843 12.7678 13.5899 13.6948 k = 0.5000 0.1283 0.4309 ( 2348 PWs) bands (ev): -14.0097 -14.0011 -13.9943 -13.9899 -13.0097 -12.9842 -12.9690 -12.9615 -12.9517 -12.9513 -3.9586 -3.9462 -0.1114 -0.0004 3.0943 3.3071 4.1919 4.2803 8.4116 8.6214 10.0629 10.1210 11.4574 11.7178 12.4983 12.7672 13.6267 13.7263 k = 0.5000 0.1363 0.4196 ( 2348 PWs) bands (ev): -14.0093 -14.0011 -13.9945 -13.9902 -13.0092 -12.9846 -12.9691 -12.9618 -12.9516 -12.9512 -3.9840 -3.9724 -0.0930 0.0136 3.1503 3.3597 4.2530 4.3398 8.3223 8.5213 10.0522 10.1027 11.4512 11.6874 12.5276 12.7634 13.6939 13.7955 k = 0.5000 0.1443 0.4082 ( 2342 PWs) bands (ev): -14.0089 -14.0011 -13.9947 -13.9905 -13.0087 -12.9851 -12.9691 -12.9621 -12.9515 -12.9512 -4.0091 -3.9982 -0.0761 0.0258 3.2132 3.4190 4.3129 4.3980 8.2298 8.4186 10.0460 10.0894 11.4201 11.6221 12.5774 12.7691 13.7824 13.8908 k = 0.5000 0.1524 0.3969 ( 2348 PWs) bands (ev): -14.0085 -14.0010 -13.9949 -13.9908 -13.0082 -12.9855 -12.9692 -12.9625 -12.9514 -12.9511 -4.0337 -4.0235 -0.0607 0.0362 3.2829 3.4849 4.3716 4.4546 8.1338 8.3131 10.0440 10.0811 11.3663 11.5318 12.6442 12.7904 13.8855 14.0027 k = 0.5000 0.1604 0.3856 ( 2348 PWs) bands (ev): -14.0081 -14.0010 -13.9951 -13.9911 -13.0077 -12.9860 -12.9693 -12.9628 -12.9513 -12.9510 -4.0576 -4.0481 -0.0469 0.0447 3.3589 3.5570 4.4288 4.5095 8.0343 8.2046 10.0464 10.0778 11.2948 11.4272 12.7218 12.8272 13.9983 14.1249 k = 0.5000 0.1684 0.3742 ( 2356 PWs) bands (ev): -14.0077 -14.0009 -13.9954 -13.9915 -13.0071 -12.9865 -12.9693 -12.9632 -12.9512 -12.9510 -4.0807 -4.0719 -0.0347 0.0515 3.4407 3.6347 4.4844 4.5626 7.9312 8.0931 10.0527 10.0792 11.2115 11.3162 12.8045 12.8765 14.1171 14.2528 k = 0.5000 0.1764 0.3629 ( 2354 PWs) bands (ev): -14.0072 -14.0008 -13.9956 -13.9919 -13.0065 -12.9870 -12.9693 -12.9635 -12.9511 -12.9509 -4.1028 -4.0947 -0.0238 0.0567 3.5278 3.7176 4.5382 4.6138 7.8245 7.9785 10.0627 10.0851 11.1218 11.2044 12.8877 12.9346 14.2388 14.3827 k = 0.5000 0.1844 0.3515 ( 2356 PWs) bands (ev): -14.0068 -14.0007 -13.9958 -13.9923 -13.0059 -12.9876 -12.9693 -12.9639 -12.9509 -12.9508 -4.1239 -4.1165 -0.0144 0.0604 3.6195 3.8049 4.5904 4.6630 7.7144 7.8609 10.0761 10.0951 11.0303 11.0954 12.9670 12.9977 14.3602 14.5107 k = 0.5000 0.1925 0.3402 ( 2364 PWs) bands (ev): -14.0063 -14.0007 -13.9960 -13.9927 -13.0053 -12.9882 -12.9693 -12.9642 -12.9508 -12.9507 -4.1438 -4.1370 -0.0062 0.0628 3.7150 3.8958 4.6408 4.7104 7.6012 7.7405 10.0922 10.1087 10.9404 10.9917 13.0382 13.0634 14.4772 14.6315 k = 0.5000 0.2005 0.3289 ( 2360 PWs) bands (ev): -14.0058 -14.0005 -13.9963 -13.9932 -13.0046 -12.9888 -12.9693 -12.9646 -12.9508 -12.9507 -4.1625 -4.1563 0.0009 0.0640 3.8134 3.9891 4.6899 4.7560 7.4854 7.6178 10.1106 10.1251 10.8547 10.8952 13.0998 13.1269 14.5853 14.7371 k = 0.5000 0.2085 0.3175 ( 2358 PWs) bands (ev): -14.0053 -14.0004 -13.9965 -13.9937 -13.0040 -12.9894 -12.9693 -12.9649 -12.9507 -12.9506 -4.1797 -4.1742 0.0070 0.0642 3.9134 4.0833 4.7378 4.8003 7.3676 7.4932 10.1303 10.1436 10.7753 10.8071 13.1518 13.1825 14.6784 14.8175 k = 0.5000 0.2165 0.3062 ( 2358 PWs) bands (ev): -14.0047 -14.0003 -13.9967 -13.9942 -13.0033 -12.9901 -12.9692 -12.9652 -12.9506 -12.9505 -4.1956 -4.1906 0.0123 0.0637 4.0138 4.1769 4.7853 4.8435 7.2488 7.3675 10.1506 10.1628 10.7037 10.7285 13.1937 13.2266 14.7517 14.8665 k = 0.5000 0.2245 0.2948 ( 2362 PWs) bands (ev): -14.0042 -14.0002 -13.9969 -13.9947 -13.0026 -12.9907 -12.9691 -12.9656 -12.9505 -12.9505 -4.2099 -4.2055 0.0169 0.0624 4.1128 4.2675 4.8332 4.8861 7.1302 7.2418 10.1701 10.1814 10.6413 10.6603 13.2245 13.2574 14.8050 14.8898 k = 0.5000 0.2325 0.2835 ( 2358 PWs) bands (ev): -14.0036 -14.0000 -13.9971 -13.9952 -13.0019 -12.9914 -12.9691 -12.9659 -12.9504 -12.9504 -4.2227 -4.2189 0.0209 0.0606 4.2085 4.3523 4.8824 4.9289 7.0134 7.1174 10.1876 10.1977 10.5892 10.6033 13.2439 13.2748 14.8436 14.9004 k = 0.5000 0.2406 0.2722 ( 2356 PWs) bands (ev): -14.0031 -13.9999 -13.9974 -13.9958 -13.0012 -12.9921 -12.9689 -12.9662 -12.9504 -12.9504 -4.2338 -4.2305 0.0245 0.0584 4.2986 4.4285 4.9339 4.9723 6.9005 6.9960 10.2015 10.2101 10.5484 10.5583 13.2529 13.2803 14.8746 14.9090 k = 0.5000 0.2486 0.2608 ( 2358 PWs) bands (ev): -14.0025 -13.9998 -13.9976 -13.9963 -13.0004 -12.9929 -12.9688 -12.9665 -12.9503 -12.9503 -4.2432 -4.2405 0.0278 0.0559 4.3805 4.4930 4.9878 5.0166 6.7943 6.8800 10.2106 10.2174 10.5192 10.5255 13.2535 13.2765 14.9025 14.9205 k = 0.5000 0.2566 0.2495 ( 2356 PWs) bands (ev): -14.0019 -13.9996 -13.9978 -13.9969 -12.9997 -12.9936 -12.9687 -12.9668 -12.9503 -12.9503 -4.2509 -4.2488 0.0308 0.0533 4.4518 4.5438 5.0426 5.0613 6.6983 6.7724 10.2145 10.2196 10.5008 10.5043 13.2485 13.2668 14.9285 14.9355 k = 0.5000 0.2646 0.2381 ( 2356 PWs) bands (ev): -14.0013 -13.9995 -13.9980 -13.9974 -12.9989 -12.9943 -12.9685 -12.9671 -12.9502 -12.9502 -4.2569 -4.2553 0.0337 0.0505 4.5107 4.5801 5.0946 5.1042 6.6173 6.6772 10.2144 10.2178 10.4909 10.4925 13.2411 13.2547 14.9514 14.9519 k = 0.5000 0.2726 0.2268 ( 2352 PWs) bands (ev): -14.0008 -13.9994 -13.9982 -13.9979 -12.9982 -12.9951 -12.9683 -12.9674 -12.9502 -12.9502 -4.2612 -4.2601 0.0365 0.0477 4.5560 4.6022 5.1381 5.1415 6.5567 6.5993 10.2122 10.2143 10.4866 10.4871 13.2342 13.2430 14.9671 14.9692 k = 0.5000 0.2807 0.2155 ( 2362 PWs) bands (ev): -14.0002 -13.9995 -13.9983 -13.9983 -12.9974 -12.9959 -12.9681 -12.9676 -12.9502 -12.9502 -4.2636 -4.2631 0.0393 0.0449 4.5876 4.6106 5.1672 5.1676 6.5222 6.5445 10.2101 10.2111 10.4852 10.4852 13.2299 13.2342 14.9783 14.9800 k = 0.5000 0.2887 0.2041 ( 2362 PWs) bands (ev): -13.9998 -13.9998 -13.9984 -13.9984 -12.9966 -12.9966 -12.9679 -12.9679 -12.9502 -12.9502 -4.2642 -4.2642 0.0421 0.0421 4.6057 4.6057 5.1773 5.1773 6.5178 6.5178 10.2095 10.2095 10.4849 10.4849 13.2297 13.2297 14.9830 14.9830 k = 0.5000 0.2887 0.2041 ( 2362 PWs) bands (ev): -13.9998 -13.9998 -13.9984 -13.9984 -12.9966 -12.9966 -12.9679 -12.9679 -12.9502 -12.9502 -4.2642 -4.2642 0.0421 0.0421 4.6057 4.6057 5.1773 5.1773 6.5178 6.5178 10.2095 10.2095 10.4849 10.4849 13.2297 13.2297 14.9830 14.9830 k = 0.4960 0.2863 0.2173 ( 2362 PWs) bands (ev): -14.0002 -13.9995 -13.9983 -13.9983 -12.9974 -12.9959 -12.9681 -12.9676 -12.9502 -12.9502 -4.2636 -4.2631 0.0393 0.0449 4.5874 4.6106 5.1671 5.1675 6.5223 6.5447 10.2101 10.2111 10.4852 10.4852 13.2299 13.2343 14.9782 14.9800 k = 0.4919 0.2840 0.2305 ( 2357 PWs) bands (ev): -14.0008 -13.9994 -13.9982 -13.9979 -12.9982 -12.9951 -12.9683 -12.9674 -12.9502 -12.9502 -4.2611 -4.2601 0.0365 0.0477 4.5556 4.6020 5.1378 5.1410 6.5573 6.6001 10.2122 10.2143 10.4868 10.4870 13.2342 13.2432 14.9670 14.9690 k = 0.4879 0.2817 0.2436 ( 2356 PWs) bands (ev): -14.0013 -13.9995 -13.9980 -13.9974 -12.9989 -12.9943 -12.9685 -12.9671 -12.9502 -12.9502 -4.2568 -4.2553 0.0336 0.0506 4.5098 4.5796 5.0941 5.1032 6.6185 6.6786 10.2145 10.2179 10.4915 10.4921 13.2413 13.2549 14.9510 14.9516 k = 0.4839 0.2794 0.2568 ( 2352 PWs) bands (ev): -14.0019 -13.9996 -13.9978 -13.9969 -12.9997 -12.9936 -12.9687 -12.9668 -12.9503 -12.9503 -4.2508 -4.2487 0.0307 0.0533 4.4503 4.5426 5.0424 5.0596 6.7003 6.7745 10.2150 10.2197 10.5019 10.5033 13.2486 13.2670 14.9279 14.9351 k = 0.4798 0.2770 0.2700 ( 2354 PWs) bands (ev): -14.0025 -13.9998 -13.9976 -13.9963 -13.0004 -12.9928 -12.9688 -12.9665 -12.9503 -12.9503 -4.2430 -4.2403 0.0277 0.0560 4.3781 4.4908 4.9885 5.0143 6.7970 6.8826 10.2120 10.2180 10.5211 10.5232 13.2532 13.2765 14.9017 14.9203 k = 0.4758 0.2747 0.2831 ( 2350 PWs) bands (ev): -14.0031 -13.9999 -13.9974 -13.9958 -13.0012 -12.9921 -12.9689 -12.9662 -12.9504 -12.9504 -4.2334 -4.2302 0.0244 0.0585 4.2951 4.4248 4.9364 4.9695 6.9036 6.9985 10.2050 10.2120 10.5507 10.5536 13.2517 13.2795 14.8742 14.9097 k = 0.4718 0.2724 0.2963 ( 2353 PWs) bands (ev): -14.0036 -14.0001 -13.9971 -13.9952 -13.0019 -12.9914 -12.9691 -12.9659 -12.9504 -12.9504 -4.2222 -4.2184 0.0207 0.0607 4.2037 4.3467 4.8878 4.9260 7.0161 7.1189 10.1950 10.2023 10.5914 10.5949 13.2408 13.2724 14.8461 14.9039 k = 0.4677 0.2701 0.3095 ( 2352 PWs) bands (ev): -14.0042 -14.0002 -13.9969 -13.9947 -13.0026 -12.9907 -12.9691 -12.9656 -12.9505 -12.9505 -4.2093 -4.2049 0.0167 0.0624 4.1063 4.2594 4.8426 4.8838 7.1315 7.2408 10.1839 10.1908 10.6426 10.6464 13.2181 13.2520 14.8158 14.9010 k = 0.4637 0.2677 0.3226 ( 2351 PWs) bands (ev): -14.0047 -14.0003 -13.9967 -13.9941 -13.0033 -12.9901 -12.9692 -12.9652 -12.9506 -12.9505 -4.1948 -4.1898 0.0120 0.0637 4.0052 4.1659 4.8001 4.8425 7.2469 7.3617 10.1743 10.1798 10.7033 10.7073 13.1820 13.2161 14.7801 14.8951 k = 0.4597 0.2654 0.3358 ( 2355 PWs) bands (ev): -14.0053 -14.0005 -13.9965 -13.9936 -13.0040 -12.9894 -12.9693 -12.9649 -12.9507 -12.9506 -4.1788 -4.1732 0.0066 0.0642 3.9023 4.0691 4.7593 4.8019 7.3601 7.4794 10.1684 10.1715 10.7725 10.7766 13.1324 13.1641 14.7354 14.8776 k = 0.4556 0.2631 0.3490 ( 2353 PWs) bands (ev): -14.0058 -14.0006 -13.9963 -13.9931 -13.0047 -12.9888 -12.9693 -12.9645 -12.9508 -12.9506 -4.1614 -4.1552 0.0004 0.0639 3.7994 3.9711 4.7195 4.7615 7.4688 7.5917 10.1681 10.1688 10.8493 10.8534 13.0701 13.0967 14.6801 14.8412 k = 0.4516 0.2607 0.3622 ( 2351 PWs) bands (ev): -14.0063 -14.0007 -13.9960 -13.9927 -13.0053 -12.9882 -12.9693 -12.9642 -12.9509 -12.9507 -4.1426 -4.1357 -0.0069 0.0625 3.6979 3.8738 4.6801 4.7214 7.5712 7.6965 10.1712 10.1776 10.9329 10.9369 12.9971 13.0157 14.6152 14.7852 k = 0.4476 0.2584 0.3753 ( 2355 PWs) bands (ev): -14.0067 -14.0008 -13.9958 -13.9922 -13.0059 -12.9877 -12.9692 -12.9638 -12.9510 -12.9508 -4.1225 -4.1150 -0.0153 0.0599 3.5987 3.7785 4.6410 4.6813 7.6654 7.7921 10.1824 10.1966 11.0228 11.0264 12.9154 12.9236 14.5433 14.7141 k = 0.4435 0.2561 0.3885 ( 2355 PWs) bands (ev): -14.0072 -14.0009 -13.9956 -13.9918 -13.0065 -12.9872 -12.9692 -12.9635 -12.9511 -12.9508 -4.1013 -4.0931 -0.0251 0.0559 3.5030 3.6863 4.6021 4.6413 7.7501 7.8767 10.2026 10.2273 11.1181 11.1212 12.8229 12.8277 14.4672 14.6339 k = 0.4395 0.2538 0.4017 ( 2359 PWs) bands (ev): -14.0076 -14.0010 -13.9954 -13.9914 -13.0070 -12.9867 -12.9691 -12.9632 -12.9512 -12.9509 -4.0790 -4.0702 -0.0363 0.0503 3.4116 3.5982 4.5632 4.6014 7.8240 7.9494 10.2323 10.2704 11.2184 11.2206 12.7166 12.7365 14.3890 14.5493 k = 0.4355 0.2514 0.4148 ( 2357 PWs) bands (ev): -14.0080 -14.0011 -13.9952 -13.9910 -13.0075 -12.9863 -12.9690 -12.9628 -12.9513 -12.9510 -4.0558 -4.0464 -0.0490 0.0429 3.3252 3.5149 4.5244 4.5617 7.8867 8.0094 10.2708 10.3258 11.3230 11.3240 12.6073 12.6447 14.3104 14.4631 k = 0.4315 0.2491 0.4280 ( 2357 PWs) bands (ev): -14.0084 -14.0012 -13.9950 -13.9907 -13.0080 -12.9860 -12.9689 -12.9625 -12.9515 -12.9510 -4.0319 -4.0218 -0.0634 0.0337 3.2444 3.4371 4.4859 4.5224 7.9378 8.0568 10.3169 10.3923 11.4303 11.4313 12.4983 12.5552 14.2324 14.3775 k = 0.4274 0.2468 0.4412 ( 2347 PWs) bands (ev): -14.0088 -14.0013 -13.9948 -13.9903 -13.0085 -12.9857 -12.9687 -12.9622 -12.9516 -12.9511 -4.0075 -3.9966 -0.0794 0.0225 3.1698 3.3652 4.4478 4.4836 7.9778 8.0923 10.3680 10.4676 11.5385 11.5426 12.3933 12.4713 14.1558 14.2936 k = 0.4234 0.2444 0.4543 ( 2350 PWs) bands (ev): -14.0091 -14.0014 -13.9946 -13.9900 -13.0089 -12.9854 -12.9685 -12.9619 -12.9517 -12.9511 -3.9826 -3.9710 -0.0970 0.0093 3.1018 3.2996 4.4102 4.4455 8.0075 8.1169 10.4204 10.5477 11.6468 11.6563 12.2970 12.3971 14.0811 14.2121 k = 0.4194 0.2421 0.4675 ( 2346 PWs) bands (ev): -14.0094 -14.0014 -13.9944 -13.9898 -13.0093 -12.9852 -12.9683 -12.9616 -12.9518 -12.9512 -3.9575 -3.9452 -0.1162 -0.0059 3.0408 3.2407 4.3733 4.4081 8.0279 8.1320 10.4693 10.6271 11.7522 11.7715 12.2172 12.3368 14.0090 14.1338 k = 0.4153 0.2398 0.4807 ( 2348 PWs) bands (ev): -14.0097 -14.0015 -13.9942 -13.9895 -13.0096 -12.9851 -12.9680 -12.9613 -12.9520 -12.9512 -3.9325 -3.9195 -0.1368 -0.0230 2.9871 3.1888 4.3372 4.3716 8.0403 8.1392 10.5094 10.6982 11.8475 11.8873 12.1666 12.2954 13.9397 14.0592 k = 0.4113 0.2375 0.4938 ( 2350 PWs) bands (ev): -14.0099 -14.0015 -13.9941 -13.9893 -13.0099 -12.9850 -12.9677 -12.9611 -12.9521 -12.9513 -3.9077 -3.8941 -0.1585 -0.0419 2.9408 3.1438 4.3020 4.3362 8.0461 8.1399 10.5351 10.7517 11.9199 12.0023 12.1655 12.2778 13.8738 13.9888 k = 0.4073 0.2351 0.5070 ( 2348 PWs) bands (ev): -14.0101 -14.0016 -13.9939 -13.9891 -13.0102 -12.9850 -12.9675 -12.9608 -12.9522 -12.9513 -3.8835 -3.8693 -0.1811 -0.0621 2.9021 3.1060 4.2679 4.3021 8.0465 8.1355 10.5420 10.7784 11.9681 12.1145 12.2220 12.2884 13.8118 13.9233 k = 0.4032 0.2328 0.5202 ( 2349 PWs) bands (ev): -14.0103 -14.0016 -13.9938 -13.9890 -13.0104 -12.9850 -12.9671 -12.9606 -12.9523 -12.9513 -3.8601 -3.8453 -0.2042 -0.0835 2.8709 3.0753 4.2351 4.2692 8.0427 8.1273 10.5278 10.7726 12.0197 12.2197 12.3121 12.3308 13.7545 13.8635 k = 0.3992 0.2305 0.5334 ( 2347 PWs) bands (ev): -14.0105 -14.0017 -13.9936 -13.9888 -13.0106 -12.9851 -12.9668 -12.9604 -12.9525 -12.9513 -3.8379 -3.8225 -0.2273 -0.1055 2.8472 3.0516 4.2036 4.2378 8.0357 8.1163 10.4928 10.7350 12.0928 12.3147 12.4050 12.4137 13.7029 13.8109 k = 0.3952 0.2281 0.5465 ( 2338 PWs) bands (ev): -14.0106 -14.0017 -13.9935 -13.9887 -13.0107 -12.9852 -12.9665 -12.9602 -12.9526 -12.9513 -3.8171 -3.8013 -0.2499 -0.1276 2.8307 3.0348 4.1736 4.2081 8.0264 8.1034 10.4395 10.6712 12.1878 12.4048 12.4997 12.5178 13.6587 13.7673 k = 0.3911 0.2258 0.5597 ( 2339 PWs) bands (ev): -14.0107 -14.0018 -13.9934 -13.9887 -13.0108 -12.9854 -12.9661 -12.9600 -12.9527 -12.9514 -3.7981 -3.7818 -0.2715 -0.1493 2.8212 3.0247 4.1452 4.1800 8.0156 8.0895 10.3712 10.5886 12.2973 12.4963 12.6006 12.6201 13.6242 13.7355 k = 0.3871 0.2235 0.5729 ( 2339 PWs) bands (ev): -14.0108 -14.0018 -13.9933 -13.9886 -13.0109 -12.9856 -12.9657 -12.9599 -12.9528 -12.9514 -3.7811 -3.7646 -0.2915 -0.1698 2.8186 3.0210 4.1184 4.1537 8.0040 8.0751 10.2914 10.4934 12.4120 12.5867 12.7007 12.7182 13.6031 13.7198 k = 0.3831 0.2212 0.5860 ( 2337 PWs) bands (ev): -14.0109 -14.0019 -13.9932 -13.9886 -13.0109 -12.9858 -12.9654 -12.9597 -12.9529 -12.9514 -3.7667 -3.7499 -0.3091 -0.1886 2.8223 3.0235 4.0934 4.1292 7.9920 8.0607 10.2032 10.3902 12.5223 12.6696 12.7960 12.8102 13.6007 13.7257 k = 0.3790 0.2188 0.5992 ( 2330 PWs) bands (ev): -14.0109 -14.0019 -13.9931 -13.9886 -13.0109 -12.9861 -12.9650 -12.9596 -12.9530 -12.9514 -3.7550 -3.7382 -0.3238 -0.2049 2.8320 3.0317 4.0703 4.1068 7.9800 8.0468 10.1094 10.2822 12.6186 12.7382 12.8830 12.8941 13.6238 13.7593 k = 0.3750 0.2165 0.6124 ( 2330 PWs) bands (ev): -14.0109 -14.0019 -13.9931 -13.9886 -13.0109 -12.9865 -12.9646 -12.9595 -12.9531 -12.9514 -3.7464 -3.7296 -0.3350 -0.2181 2.8475 3.0455 4.0492 4.0865 7.9685 8.0336 10.0120 10.1718 12.6929 12.7879 12.9587 12.9682 13.6786 13.8249 k = 0.6250-0.0722 0.4082 ( 2330 PWs) bands (ev): -14.0109 -14.0019 -13.9931 -13.9886 -13.0109 -12.9865 -12.9646 -12.9595 -12.9531 -12.9514 -3.7464 -3.7296 -0.3350 -0.2181 2.8475 3.0455 4.0492 4.0865 7.9685 8.0336 10.0120 10.1718 12.6929 12.7879 12.9587 12.9682 13.6786 13.8249 k = 0.6181-0.0842 0.4082 ( 2330 PWs) bands (ev): -14.0108 -14.0020 -13.9929 -13.9887 -13.0107 -12.9871 -12.9640 -12.9594 -12.9532 -12.9515 -3.7354 -3.7189 -0.3497 -0.2370 2.8813 3.0762 4.0153 4.0541 7.9491 8.0119 9.8396 9.9796 12.8006 12.8602 13.0792 13.0867 13.8054 13.9685 k = 0.6111-0.0962 0.4082 ( 2334 PWs) bands (ev): -14.0108 -14.0021 -13.9928 -13.9888 -13.0105 -12.9877 -12.9634 -12.9592 -12.9534 -12.9516 -3.7262 -3.7101 -0.3624 -0.2542 2.9202 3.1117 3.9830 4.0236 7.9298 7.9905 9.6642 9.7872 12.9120 12.9409 13.2003 13.2055 13.9370 14.1157 k = 0.6042-0.1083 0.4082 ( 2334 PWs) bands (ev): -14.0106 -14.0022 -13.9927 -13.9889 -13.0103 -12.9884 -12.9627 -12.9590 -12.9536 -12.9516 -3.7187 -3.7030 -0.3731 -0.2699 2.9637 3.1516 3.9525 3.9950 7.9106 7.9696 9.4883 9.5963 13.0266 13.0291 13.3212 13.3242 14.0718 14.2653 k = 0.5972-0.1203 0.4082 ( 2332 PWs) bands (ev): -14.0105 -14.0023 -13.9926 -13.9890 -13.0100 -12.9892 -12.9621 -12.9588 -12.9537 -12.9517 -3.7127 -3.6976 -0.3822 -0.2844 3.0114 3.1955 3.9237 3.9684 7.8917 7.9494 9.3138 9.4086 13.1236 13.1439 13.4412 13.4421 14.2084 14.4164 k = 0.5903-0.1323 0.4082 ( 2344 PWs) bands (ev): -14.0103 -14.0025 -13.9925 -13.9891 -13.0096 -12.9900 -12.9615 -12.9587 -12.9539 -12.9518 -3.7079 -3.6935 -0.3897 -0.2977 3.0625 3.2427 3.8968 3.9439 7.8732 7.9300 9.1426 9.2252 13.2231 13.2635 13.5586 13.5600 14.3455 14.5681 k = 0.5833-0.1443 0.4082 ( 2350 PWs) bands (ev): -14.0102 -14.0027 -13.9924 -13.9893 -13.0092 -12.9908 -12.9608 -12.9585 -12.9541 -12.9519 -3.7042 -3.6906 -0.3959 -0.3100 3.1164 3.2925 3.8718 3.9217 7.8552 7.9115 8.9763 9.0475 13.3266 13.3846 13.6731 13.6767 14.4819 14.7190 k = 0.5764-0.1564 0.4082 ( 2354 PWs) bands (ev): -14.0099 -14.0029 -13.9923 -13.9894 -13.0088 -12.9916 -12.9602 -12.9583 -12.9543 -12.9521 -3.7015 -3.6888 -0.4010 -0.3215 3.1723 3.3440 3.8490 3.9018 7.8376 7.8939 8.8164 8.8766 13.4332 13.5067 13.7846 13.7906 14.6159 14.8680 k = 0.5694-0.1684 0.4082 ( 2356 PWs) bands (ev): -14.0097 -14.0031 -13.9922 -13.9896 -13.0083 -12.9924 -12.9596 -12.9581 -12.9545 -12.9522 -3.6996 -3.6878 -0.4049 -0.3320 3.2291 3.3961 3.8284 3.8845 7.8205 7.8774 8.6645 8.7138 13.5418 13.6290 13.8924 13.9010 14.7461 15.0132 k = 0.5625-0.1804 0.4082 ( 2356 PWs) bands (ev): -14.0094 -14.0033 -13.9921 -13.9897 -13.0077 -12.9933 -12.9590 -12.9580 -12.9547 -12.9524 -3.6983 -3.6875 -0.4079 -0.3419 3.2858 3.4477 3.8105 3.8699 7.8038 7.8618 8.5222 8.5603 13.6513 13.7505 13.9953 14.0067 14.8704 15.1520 k = 0.5556-0.1925 0.4082 ( 2360 PWs) bands (ev): -14.0091 -14.0036 -13.9920 -13.9899 -13.0072 -12.9942 -12.9585 -12.9578 -12.9549 -12.9525 -3.6975 -3.6878 -0.4100 -0.3510 3.3411 3.4969 3.7958 3.8581 7.7873 7.8471 8.3911 8.4176 13.7606 13.8702 14.0921 14.1068 14.9868 15.2812 k = 0.5486-0.2045 0.4082 ( 2356 PWs) bands (ev): -14.0088 -14.0039 -13.9919 -13.9900 -13.0066 -12.9951 -12.9579 -12.9576 -12.9550 -12.9527 -3.6970 -3.6884 -0.4113 -0.3594 3.3936 3.5418 3.7851 3.8493 7.7707 7.8330 8.2729 8.2872 13.8686 13.9866 14.1812 14.1999 15.0930 15.3960 k = 0.5417-0.2165 0.4082 ( 2352 PWs) bands (ev): -14.0085 -14.0042 -13.9918 -13.9902 -13.0059 -12.9960 -12.9574 -12.9574 -12.9552 -12.9530 -3.6967 -3.6893 -0.4119 -0.3672 3.4421 3.5797 3.7798 3.8437 7.7539 7.8189 8.1696 8.1711 13.9737 14.0980 14.2610 14.2845 15.1870 15.4909 k = 0.5347-0.2285 0.4082 ( 2348 PWs) bands (ev): -14.0081 -14.0045 -13.9916 -13.9904 -13.0052 -12.9969 -12.9573 -12.9569 -12.9554 -12.9532 -3.6965 -3.6903 -0.4117 -0.3743 3.4854 3.6076 3.7815 3.8409 7.7368 7.8038 8.0719 8.0826 14.0742 14.2020 14.3294 14.3590 15.2674 15.5600 k = 0.5278-0.2406 0.4082 ( 2346 PWs) bands (ev): -14.0078 -14.0048 -13.9915 -13.9905 -13.0045 -12.9978 -12.9571 -12.9564 -12.9556 -12.9535 -3.6964 -3.6914 -0.4108 -0.3809 3.5225 3.6238 3.7905 3.8407 7.7196 7.7856 7.9928 8.0132 14.1680 14.2959 14.3844 14.4216 15.3345 15.5993 k = 0.5208-0.2526 0.4082 ( 2350 PWs) bands (ev): -14.0074 -14.0052 -13.9914 -13.9906 -13.0037 -12.9987 -12.9569 -12.9560 -12.9558 -12.9537 -3.6963 -3.6925 -0.4093 -0.3868 3.5531 3.6296 3.8044 3.8419 7.7040 7.7625 7.9373 7.9612 14.2527 14.3763 14.4239 14.4704 15.3904 15.6092 k = 0.5139-0.2646 0.4082 ( 2346 PWs) bands (ev): -14.0071 -14.0056 -13.9913 -13.9908 -13.0029 -12.9995 -12.9567 -12.9560 -12.9555 -12.9541 -3.6960 -3.6935 -0.4071 -0.3921 3.5776 3.6281 3.8189 3.8431 7.6925 7.7357 7.9053 7.9251 14.3255 14.4348 14.4507 14.5033 15.4387 15.5950 k = 0.5069-0.2766 0.4082 ( 2346 PWs) bands (ev): -14.0067 -14.0059 -13.9912 -13.9909 -13.0021 -13.0004 -12.9565 -12.9562 -12.9551 -12.9544 -3.6956 -3.6944 -0.4043 -0.3968 3.5966 3.6215 3.8310 3.8427 7.6885 7.7111 7.8918 7.9026 14.3832 14.4423 14.4895 14.5184 15.4832 15.5646 k = 0.5000-0.2887 0.4082 ( 2346 PWs) bands (ev): -14.0063 -14.0063 -13.9910 -13.9910 -13.0013 -13.0013 -12.9564 -12.9564 -12.9547 -12.9547 -3.6951 -3.6951 -0.4008 -0.4008 3.6110 3.6110 3.8389 3.8389 7.6946 7.6946 7.8916 7.8916 14.4229 14.4229 14.5140 14.5140 15.5256 15.5256 Writing output data file SnTe.save init_run : 3.40s CPU 13.06s WALL ( 1 calls) electrons : 147.04s CPU 151.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.30s CPU 1.36s WALL ( 1 calls) Called by electrons: c_bands : 147.01s CPU 151.40s WALL ( 1 calls) v_of_rho : 0.06s CPU 0.87s WALL ( 1 calls) v_h : 0.04s CPU 0.04s WALL ( 1 calls) v_xc : 0.02s CPU 0.54s WALL ( 1 calls) newd : 0.26s CPU 0.42s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 335 calls) cegterg : 124.38s CPU 125.33s WALL ( 522 calls) Called by sum_band: Called by *egterg: h_psi : 64.86s CPU 69.12s WALL ( 8676 calls) s_psi : 5.27s CPU 5.75s WALL ( 8676 calls) g_psi : 0.08s CPU 0.16s WALL ( 7819 calls) cdiaghg : 36.95s CPU 35.72s WALL ( 8154 calls) cegterg:over : 10.66s CPU 9.10s WALL ( 7819 calls) cegterg:upda : 0.64s CPU 1.71s WALL ( 7819 calls) cegterg:last : 0.87s CPU 1.38s WALL ( 1521 calls) Called by h_psi: h_psi:vloc : 54.75s CPU 58.41s WALL ( 8676 calls) h_psi:vnl : 10.07s CPU 10.54s WALL ( 8676 calls) add_vuspsi : 2.32s CPU 3.92s WALL ( 8676 calls) General routines calbec : 7.74s CPU 6.55s WALL ( 8676 calls) fft : 0.13s CPU 1.32s WALL ( 19 calls) ffts : 0.01s CPU 0.06s WALL ( 4 calls) fftw : 53.08s CPU 55.65s WALL ( 490084 calls) interpolate : 0.07s CPU 0.15s WALL ( 4 calls) davcio : 0.03s CPU 1.25s WALL ( 670 calls) Parallel routines fft_scatter : 35.50s CPU 36.71s WALL ( 490107 calls) PWSCF : 2m58.77s CPU 4m45.38s WALL This run was terminated on: 0:40:37 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=