Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 26 7 790 524 84 Max 35 27 8 792 539 88 Sum 1237 955 283 28475 19195 3071 bravais-lattice index = 14 lattice parameter (alat) = 8.4357 a.u. unit-cell volume = 424.4670 (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)= 8.435671 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: /users/gautes/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: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0029940 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0029940 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0029940 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0029940 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0029940 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0029940 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0029940 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0029940 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0029940 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0029940 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0029940 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0029940 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0029940 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0029940 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0029940 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0029940 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0029940 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0029940 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0029940 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0029940 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0029940 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0029940 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0029940 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0029940 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0029940 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0029940 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0029940 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0029940 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0029940 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0029940 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0029940 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0029940 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0029940 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0029940 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0029940 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0029940 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0029940 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0029940 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0029940 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0029940 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0029940 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0029940 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0029940 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0029940 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0029940 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0029940 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0029940 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0029940 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0029940 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0029940 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0029940 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0029940 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0029940 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0029940 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0029940 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0029940 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0029940 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0029940 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0029940 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0029940 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0029940 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 78) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029940 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029940 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029940 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029940 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029940 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029940 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029940 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029940 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029940 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029940 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029940 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029940 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029940 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029940 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029940 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029940 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029940 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0029940 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0029940 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0029940 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0029940 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0029940 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0029940 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0029940 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0029940 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0029940 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0029940 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0029940 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0029940 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0029940 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0029940 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0029940 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0029940 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0029940 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0029940 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0029940 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0029940 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0029940 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0029940 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0029940 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0029940 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0029940 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0029940 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0029940 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0029940 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0029940 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0029940 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0029940 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0029940 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0029940 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0029940 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0029940 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0029940 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0029940 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0029940 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0029940 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0029940 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0029940 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0029940 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0029940 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0029940 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0029940 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0029940 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0029940 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0029940 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0029940 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0029940 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0029940 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029940 k( 153) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029940 k( 154) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029940 k( 155) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029940 k( 156) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029940 k( 157) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029940 k( 158) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029940 k( 159) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029940 k( 160) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029940 k( 161) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029940 k( 162) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029940 k( 163) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029940 k( 164) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029940 k( 165) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029940 k( 166) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029940 k( 167) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029940 k( 168) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029940 k( 169) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029940 k( 170) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029940 k( 171) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029940 k( 172) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029940 k( 173) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029940 k( 174) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029940 k( 175) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029940 k( 176) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029940 k( 177) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029940 k( 178) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029940 k( 179) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029940 k( 180) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029940 k( 181) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029940 k( 182) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029940 k( 183) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029940 k( 184) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029940 k( 185) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029940 k( 186) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029940 k( 187) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029940 k( 188) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029940 k( 189) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029940 k( 190) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029940 k( 191) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029940 k( 192) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029940 k( 193) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029940 k( 194) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029940 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 196) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 197) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029940 k( 198) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029940 k( 199) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029940 k( 200) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029940 k( 201) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029940 k( 202) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029940 k( 203) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029940 k( 204) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029940 k( 205) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029940 k( 206) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029940 k( 207) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029940 k( 208) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029940 k( 209) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029940 k( 210) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029940 k( 211) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029940 k( 212) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029940 k( 213) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029940 k( 214) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029940 k( 215) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029940 k( 216) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029940 k( 217) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029940 k( 218) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029940 k( 219) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029940 k( 220) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029940 k( 221) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029940 k( 222) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029940 k( 223) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029940 k( 224) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029940 k( 225) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029940 k( 226) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029940 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 228) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 229) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029940 k( 230) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029940 k( 231) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029940 k( 232) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029940 k( 233) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029940 k( 234) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029940 k( 235) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029940 k( 236) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029940 k( 237) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029940 k( 238) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029940 k( 239) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029940 k( 240) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029940 k( 241) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029940 k( 242) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029940 k( 243) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029940 k( 244) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029940 k( 245) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029940 k( 246) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 247) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 248) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029940 k( 249) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029940 k( 250) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029940 k( 251) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029940 k( 252) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029940 k( 253) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029940 k( 254) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029940 k( 255) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029940 k( 256) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029940 k( 257) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029940 k( 258) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029940 k( 259) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029940 k( 260) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029940 k( 261) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029940 k( 262) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029940 k( 263) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029940 k( 264) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029940 k( 265) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029940 k( 266) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029940 k( 267) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029940 k( 268) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029940 k( 269) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029940 k( 270) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029940 k( 271) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029940 k( 272) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029940 k( 273) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029940 k( 274) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029940 k( 275) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029940 k( 276) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029940 k( 277) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029940 k( 278) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029940 k( 279) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029940 k( 280) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029940 k( 281) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029940 k( 282) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029940 k( 283) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 284) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 285) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029940 k( 286) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029940 k( 287) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029940 k( 288) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029940 k( 289) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029940 k( 290) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029940 k( 291) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029940 k( 292) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029940 k( 293) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029940 k( 294) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029940 k( 295) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029940 k( 296) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029940 k( 297) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029940 k( 298) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029940 k( 299) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029940 k( 300) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029940 k( 301) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029940 k( 302) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029940 k( 303) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029940 k( 304) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029940 k( 305) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029940 k( 306) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029940 k( 307) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029940 k( 308) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029940 k( 309) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029940 k( 310) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029940 k( 311) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029940 k( 312) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029940 k( 313) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029940 k( 314) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029940 k( 315) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 316) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 317) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029940 k( 318) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029940 k( 319) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029940 k( 320) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029940 k( 321) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029940 k( 322) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029940 k( 323) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029940 k( 324) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029940 k( 325) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029940 k( 326) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029940 k( 327) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029940 k( 328) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029940 k( 329) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029940 k( 330) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029940 k( 331) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029940 k( 332) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029940 k( 333) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029940 k( 334) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 0.0000000 0.0100000), wk = 0.0029940 k( 3) = ( 0.0200000 0.0000000 0.0200000), wk = 0.0029940 k( 4) = ( 0.0300000 0.0000000 0.0300000), wk = 0.0029940 k( 5) = ( 0.0400000 0.0000000 0.0400000), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0029940 k( 7) = ( 0.0600000 0.0000000 0.0600000), wk = 0.0029940 k( 8) = ( 0.0700000 0.0000000 0.0700000), wk = 0.0029940 k( 9) = ( 0.0800000 0.0000000 0.0800000), wk = 0.0029940 k( 10) = ( 0.0900000 -0.0000000 0.0900000), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0029940 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0029940 k( 13) = ( 0.1200000 0.0000000 0.1200000), wk = 0.0029940 k( 14) = ( 0.1300000 0.0000000 0.1300000), wk = 0.0029940 k( 15) = ( 0.1400000 0.0000000 0.1400000), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0029940 k( 17) = ( 0.1600000 0.0000000 0.1600000), wk = 0.0029940 k( 18) = ( 0.1700000 -0.0000000 0.1700000), wk = 0.0029940 k( 19) = ( 0.1800000 -0.0000000 0.1800000), wk = 0.0029940 k( 20) = ( 0.1900000 0.0000000 0.1900000), wk = 0.0029940 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0029940 k( 22) = ( 0.2100000 -0.0000000 0.2100000), wk = 0.0029940 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0029940 k( 24) = ( 0.2300000 0.0000000 0.2300000), wk = 0.0029940 k( 25) = ( 0.2400000 0.0000000 0.2400000), wk = 0.0029940 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0029940 k( 27) = ( 0.2600000 0.0000000 0.2600000), wk = 0.0029940 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0029940 k( 29) = ( 0.2800000 0.0000000 0.2800000), wk = 0.0029940 k( 30) = ( 0.2900000 -0.0000000 0.2900000), wk = 0.0029940 k( 31) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0029940 k( 32) = ( 0.3100000 -0.0000000 0.3100000), wk = 0.0029940 k( 33) = ( 0.3200000 0.0000000 0.3200000), wk = 0.0029940 k( 34) = ( 0.3300000 -0.0000000 0.3300000), wk = 0.0029940 k( 35) = ( 0.3400000 -0.0000000 0.3400000), wk = 0.0029940 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0029940 k( 37) = ( 0.3600000 -0.0000000 0.3600000), wk = 0.0029940 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0029940 k( 39) = ( 0.3800000 0.0000000 0.3800000), wk = 0.0029940 k( 40) = ( 0.3900000 0.0000000 0.3900000), wk = 0.0029940 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0029940 k( 42) = ( 0.4100000 0.0000000 0.4100000), wk = 0.0029940 k( 43) = ( 0.4200000 -0.0000000 0.4200000), wk = 0.0029940 k( 44) = ( 0.4300000 -0.0000000 0.4300000), wk = 0.0029940 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0029940 k( 46) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0029940 k( 47) = ( 0.4600000 0.0000000 0.4600000), wk = 0.0029940 k( 48) = ( 0.4700000 -0.0000000 0.4700000), wk = 0.0029940 k( 49) = ( 0.4800000 0.0000000 0.4800000), wk = 0.0029940 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0029940 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0029940 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0029940 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0029940 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0029940 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0029940 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0029940 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0029940 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0029940 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0029940 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0029940 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0029940 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0029940 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0029940 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0029940 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0029940 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0029940 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0029940 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0029940 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0029940 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0029940 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0029940 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0029940 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0029940 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0029940 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029940 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029940 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029940 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029940 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029940 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029940 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029940 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029940 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029940 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029940 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029940 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029940 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029940 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029940 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029940 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029940 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029940 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0029940 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0029940 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0029940 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0029940 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0029940 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0029940 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0029940 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0029940 k( 106) = ( 0.3113207 0.3113207 0.6226415), wk = 0.0029940 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0029940 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0029940 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0029940 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0029940 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0029940 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0029940 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0029940 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0029940 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0029940 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0029940 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0029940 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0029940 k( 119) = ( 0.2193396 0.2193396 0.4386793), wk = 0.0029940 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0029940 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0029940 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0029940 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0029940 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0029940 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0029940 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0029940 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0029940 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0029940 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0029940 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0029940 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0029940 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0029940 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0029940 k( 134) = ( 0.1132076 0.1132075 0.2264151), wk = 0.0029940 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0029940 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0029940 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0029940 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0029940 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0029940 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0029940 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0029940 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0029940 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0029940 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0029940 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0029940 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0029940 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0029940 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0029940 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029940 k( 153) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029940 k( 154) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029940 k( 155) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029940 k( 156) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029940 k( 157) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029940 k( 158) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029940 k( 159) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029940 k( 160) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029940 k( 161) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029940 k( 162) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029940 k( 163) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029940 k( 164) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029940 k( 165) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029940 k( 166) = ( 0.1704546 0.1704545 0.1704546), wk = 0.0029940 k( 167) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029940 k( 168) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029940 k( 169) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029940 k( 170) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029940 k( 171) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029940 k( 172) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029940 k( 173) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 174) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029940 k( 175) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029940 k( 176) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029940 k( 177) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029940 k( 178) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029940 k( 179) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029940 k( 180) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029940 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029940 k( 182) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029940 k( 183) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029940 k( 184) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029940 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029940 k( 186) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029940 k( 187) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029940 k( 188) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029940 k( 189) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029940 k( 190) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029940 k( 191) = ( 0.4545455 0.4545454 0.4545455), wk = 0.0029940 k( 192) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029940 k( 193) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029940 k( 194) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029940 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 197) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029940 k( 198) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029940 k( 199) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0029940 k( 200) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029940 k( 201) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029940 k( 202) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029940 k( 203) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029940 k( 204) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029940 k( 205) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029940 k( 206) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029940 k( 207) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029940 k( 208) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029940 k( 209) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029940 k( 210) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029940 k( 211) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029940 k( 212) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029940 k( 213) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029940 k( 214) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0029940 k( 215) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029940 k( 216) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029940 k( 217) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029940 k( 218) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029940 k( 219) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029940 k( 220) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029940 k( 221) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029940 k( 222) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029940 k( 223) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029940 k( 224) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0029940 k( 225) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029940 k( 226) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029940 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 228) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 229) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029940 k( 230) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029940 k( 231) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029940 k( 232) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029940 k( 233) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029940 k( 234) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029940 k( 235) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029940 k( 236) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029940 k( 237) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029940 k( 238) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029940 k( 239) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029940 k( 240) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029940 k( 241) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029940 k( 242) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029940 k( 243) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029940 k( 244) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029940 k( 245) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029940 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 247) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 248) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029940 k( 249) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029940 k( 250) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029940 k( 251) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029940 k( 252) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029940 k( 253) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029940 k( 254) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029940 k( 255) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029940 k( 256) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029940 k( 257) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029940 k( 258) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029940 k( 259) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029940 k( 260) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029940 k( 261) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029940 k( 262) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029940 k( 263) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029940 k( 264) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029940 k( 265) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029940 k( 266) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029940 k( 267) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029940 k( 268) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029940 k( 269) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029940 k( 270) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029940 k( 271) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029940 k( 272) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029940 k( 273) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029940 k( 274) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029940 k( 275) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029940 k( 276) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029940 k( 277) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029940 k( 278) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029940 k( 279) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029940 k( 280) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029940 k( 281) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029940 k( 282) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029940 k( 283) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 285) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029940 k( 286) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029940 k( 287) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029940 k( 288) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029940 k( 289) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029940 k( 290) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029940 k( 291) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029940 k( 292) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029940 k( 293) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029940 k( 294) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029940 k( 295) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029940 k( 296) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029940 k( 297) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029940 k( 298) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029940 k( 299) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029940 k( 300) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029940 k( 301) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029940 k( 302) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029940 k( 303) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029940 k( 304) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029940 k( 305) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029940 k( 306) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029940 k( 307) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029940 k( 308) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029940 k( 309) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029940 k( 310) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029940 k( 311) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029940 k( 312) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029940 k( 313) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029940 k( 314) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029940 k( 315) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 316) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 317) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029940 k( 318) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029940 k( 319) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029940 k( 320) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029940 k( 321) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029940 k( 322) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029940 k( 323) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029940 k( 324) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029940 k( 325) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029940 k( 326) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029940 k( 327) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029940 k( 328) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029940 k( 329) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029940 k( 330) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029940 k( 331) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029940 k( 332) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029940 k( 333) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029940 k( 334) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 Dense grid: 28475 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 130, 28) NL pseudopotentials 0.07 Mb ( 65, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 791) G-vector shells 0.00 Mb ( 248) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 130, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) 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 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.6 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.2 secs Computing kpt #: 8 total cpu time spent up to now is 3.4 secs Computing kpt #: 9 total cpu time spent up to now is 3.6 secs Computing kpt #: 10 total cpu time spent up to now is 3.7 secs Computing kpt #: 11 total cpu time spent up to now is 3.8 secs Computing kpt #: 12 total cpu time spent up to now is 4.0 secs Computing kpt #: 13 total cpu time spent up to now is 4.1 secs Computing kpt #: 14 total cpu time spent up to now is 4.2 secs Computing kpt #: 15 total cpu time spent up to now is 4.4 secs Computing kpt #: 16 total cpu time spent up to now is 4.5 secs Computing kpt #: 17 total cpu time spent up to now is 4.6 secs Computing kpt #: 18 total cpu time spent up to now is 4.8 secs Computing kpt #: 19 total cpu time spent up to now is 4.9 secs Computing kpt #: 20 total cpu time spent up to now is 5.0 secs Computing kpt #: 21 total cpu time spent up to now is 5.3 secs Computing kpt #: 22 total cpu time spent up to now is 5.4 secs Computing kpt #: 23 total cpu time spent up to now is 5.5 secs Computing kpt #: 24 total cpu time spent up to now is 5.7 secs Computing kpt #: 25 total cpu time spent up to now is 5.8 secs Computing kpt #: 26 total cpu time spent up to now is 5.9 secs Computing kpt #: 27 total cpu time spent up to now is 6.0 secs Computing kpt #: 28 total cpu time spent up to now is 6.2 secs Computing kpt #: 29 total cpu time spent up to now is 6.3 secs Computing kpt #: 30 total cpu time spent up to now is 6.4 secs Computing kpt #: 31 total cpu time spent up to now is 6.5 secs Computing kpt #: 32 total cpu time spent up to now is 6.7 secs Computing kpt #: 33 total cpu time spent up to now is 6.8 secs Computing kpt #: 34 total cpu time spent up to now is 6.9 secs Computing kpt #: 35 total cpu time spent up to now is 7.0 secs Computing kpt #: 36 total cpu time spent up to now is 7.1 secs Computing kpt #: 37 total cpu time spent up to now is 7.2 secs Computing kpt #: 38 total cpu time spent up to now is 7.4 secs Computing kpt #: 39 total cpu time spent up to now is 7.5 secs Computing kpt #: 40 total cpu time spent up to now is 7.6 secs Computing kpt #: 41 total cpu time spent up to now is 7.7 secs Computing kpt #: 42 total cpu time spent up to now is 7.8 secs Computing kpt #: 43 total cpu time spent up to now is 7.9 secs Computing kpt #: 44 total cpu time spent up to now is 8.1 secs Computing kpt #: 45 total cpu time spent up to now is 8.2 secs Computing kpt #: 46 total cpu time spent up to now is 8.3 secs Computing kpt #: 47 total cpu time spent up to now is 8.4 secs Computing kpt #: 48 total cpu time spent up to now is 8.5 secs Computing kpt #: 49 total cpu time spent up to now is 8.6 secs Computing kpt #: 50 total cpu time spent up to now is 8.7 secs Computing kpt #: 51 total cpu time spent up to now is 8.9 secs Computing kpt #: 52 total cpu time spent up to now is 9.0 secs Computing kpt #: 53 total cpu time spent up to now is 9.1 secs Computing kpt #: 54 total cpu time spent up to now is 9.2 secs Computing kpt #: 55 total cpu time spent up to now is 9.3 secs Computing kpt #: 56 total cpu time spent up to now is 9.4 secs Computing kpt #: 57 total cpu time spent up to now is 9.5 secs Computing kpt #: 58 total cpu time spent up to now is 9.7 secs Computing kpt #: 59 total cpu time spent up to now is 9.8 secs Computing kpt #: 60 total cpu time spent up to now is 9.9 secs Computing kpt #: 61 total cpu time spent up to now is 10.0 secs Computing kpt #: 62 total cpu time spent up to now is 10.2 secs Computing kpt #: 63 total cpu time spent up to now is 10.3 secs Computing kpt #: 64 total cpu time spent up to now is 10.4 secs Computing kpt #: 65 total cpu time spent up to now is 10.6 secs Computing kpt #: 66 total cpu time spent up to now is 10.7 secs Computing kpt #: 67 total cpu time spent up to now is 10.8 secs Computing kpt #: 68 total cpu time spent up to now is 11.0 secs Computing kpt #: 69 total cpu time spent up to now is 11.1 secs Computing kpt #: 70 total cpu time spent up to now is 11.2 secs Computing kpt #: 71 total cpu time spent up to now is 11.4 secs Computing kpt #: 72 total cpu time spent up to now is 11.5 secs Computing kpt #: 73 total cpu time spent up to now is 11.7 secs Computing kpt #: 74 total cpu time spent up to now is 11.8 secs Computing kpt #: 75 total cpu time spent up to now is 11.9 secs Computing kpt #: 76 total cpu time spent up to now is 12.1 secs Computing kpt #: 77 total cpu time spent up to now is 12.2 secs Computing kpt #: 78 total cpu time spent up to now is 12.4 secs Computing kpt #: 79 total cpu time spent up to now is 12.5 secs Computing kpt #: 80 total cpu time spent up to now is 12.7 secs Computing kpt #: 81 total cpu time spent up to now is 12.8 secs Computing kpt #: 82 total cpu time spent up to now is 12.9 secs Computing kpt #: 83 total cpu time spent up to now is 13.1 secs Computing kpt #: 84 total cpu time spent up to now is 13.2 secs Computing kpt #: 85 total cpu time spent up to now is 13.3 secs Computing kpt #: 86 total cpu time spent up to now is 13.6 secs Computing kpt #: 87 total cpu time spent up to now is 13.7 secs Computing kpt #: 88 total cpu time spent up to now is 13.9 secs Computing kpt #: 89 total cpu time spent up to now is 14.0 secs Computing kpt #: 90 total cpu time spent up to now is 14.2 secs Computing kpt #: 91 total cpu time spent up to now is 14.3 secs Computing kpt #: 92 total cpu time spent up to now is 14.4 secs Computing kpt #: 93 total cpu time spent up to now is 14.6 secs Computing kpt #: 94 total cpu time spent up to now is 14.7 secs Computing kpt #: 95 total cpu time spent up to now is 14.8 secs Computing kpt #: 96 total cpu time spent up to now is 14.9 secs Computing kpt #: 97 total cpu time spent up to now is 15.1 secs Computing kpt #: 98 total cpu time spent up to now is 15.2 secs Computing kpt #: 99 total cpu time spent up to now is 15.3 secs Computing kpt #: 100 total cpu time spent up to now is 15.5 secs Computing kpt #: 101 total cpu time spent up to now is 15.6 secs Computing kpt #: 102 total cpu time spent up to now is 15.7 secs Computing kpt #: 103 total cpu time spent up to now is 15.9 secs Computing kpt #: 104 total cpu time spent up to now is 16.0 secs Computing kpt #: 105 total cpu time spent up to now is 16.2 secs Computing kpt #: 106 total cpu time spent up to now is 16.3 secs Computing kpt #: 107 total cpu time spent up to now is 16.5 secs Computing kpt #: 108 total cpu time spent up to now is 16.7 secs Computing kpt #: 109 total cpu time spent up to now is 16.9 secs Computing kpt #: 110 total cpu time spent up to now is 17.1 secs Computing kpt #: 111 total cpu time spent up to now is 17.3 secs Computing kpt #: 112 total cpu time spent up to now is 17.5 secs Computing kpt #: 113 total cpu time spent up to now is 17.6 secs Computing kpt #: 114 total cpu time spent up to now is 17.8 secs Computing kpt #: 115 total cpu time spent up to now is 18.0 secs Computing kpt #: 116 total cpu time spent up to now is 18.2 secs Computing kpt #: 117 total cpu time spent up to now is 18.4 secs Computing kpt #: 118 total cpu time spent up to now is 18.5 secs Computing kpt 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secs Computing kpt #: 150 total cpu time spent up to now is 25.1 secs Computing kpt #: 151 total cpu time spent up to now is 25.2 secs Computing kpt #: 152 total cpu time spent up to now is 25.6 secs Computing kpt #: 153 total cpu time spent up to now is 25.8 secs Computing kpt #: 154 total cpu time spent up to now is 26.1 secs Computing kpt #: 155 total cpu time spent up to now is 26.3 secs Computing kpt #: 156 total cpu time spent up to now is 26.6 secs Computing kpt #: 157 total cpu time spent up to now is 26.9 secs Computing kpt #: 158 total cpu time spent up to now is 27.1 secs Computing kpt #: 159 total cpu time spent up to now is 27.3 secs Computing kpt #: 160 total cpu time spent up to now is 27.5 secs Computing kpt #: 161 total cpu time spent up to now is 27.7 secs Computing kpt #: 162 total cpu time spent up to now is 27.9 secs Computing kpt #: 163 total cpu time spent up to now is 28.1 secs Computing kpt #: 164 total cpu time spent up to now is 28.3 secs Computing kpt #: 165 total cpu time spent up to now is 28.4 secs Computing kpt #: 166 total cpu time spent up to now is 28.6 secs Computing kpt #: 167 total cpu time spent up to now is 28.8 secs Computing kpt #: 168 total cpu time spent up to now is 29.0 secs Computing kpt #: 169 total cpu time spent up to now is 29.1 secs Computing kpt #: 170 total cpu time spent up to now is 29.3 secs Computing kpt #: 171 total cpu time spent up to now is 29.4 secs Computing kpt #: 172 total cpu time spent up to now is 29.6 secs Computing kpt #: 173 total cpu time spent up to now is 29.8 secs Computing kpt #: 174 total cpu time spent up to now is 29.9 secs Computing kpt #: 175 total cpu time spent up to now is 30.1 secs Computing kpt #: 176 total cpu time spent up to now is 30.2 secs Computing kpt #: 177 total cpu time spent up to now is 30.4 secs Computing kpt #: 178 total cpu time spent up to now is 30.5 secs Computing kpt #: 179 total cpu time spent up to now is 30.6 secs Computing kpt #: 180 total cpu time spent up to now is 30.8 secs Computing kpt #: 181 total cpu time spent up to now is 30.9 secs Computing kpt #: 182 total cpu time spent up to now is 31.1 secs Computing kpt #: 183 total cpu time spent up to now is 31.2 secs Computing kpt #: 184 total cpu time spent up to now is 31.4 secs Computing kpt #: 185 total cpu time spent up to now is 31.5 secs Computing kpt #: 186 total cpu time spent up to now is 31.7 secs Computing kpt #: 187 total cpu time spent up to now is 31.8 secs Computing kpt #: 188 total cpu time spent up to now is 31.9 secs Computing kpt #: 189 total cpu time spent up to now is 32.1 secs Computing kpt #: 190 total cpu time spent up to now is 32.2 secs Computing kpt #: 191 total cpu time spent up to now is 32.4 secs Computing kpt #: 192 total cpu time spent up to now is 32.5 secs Computing kpt #: 193 total cpu time spent up to now is 32.7 secs Computing kpt #: 194 total cpu time spent up to now is 32.8 secs Computing kpt #: 195 total cpu time spent up to now is 33.0 secs Computing kpt #: 196 total cpu time spent up to now is 33.1 secs Computing kpt #: 197 total cpu time spent up to now is 33.3 secs Computing kpt #: 198 total cpu time spent up to now is 33.4 secs Computing kpt #: 199 total cpu time spent up to now is 33.5 secs Computing kpt #: 200 total cpu time spent up to now is 33.7 secs Computing kpt #: 201 total cpu time spent up to now is 33.8 secs Computing kpt #: 202 total cpu time spent up to now is 34.0 secs Computing kpt #: 203 total cpu time spent up to now is 34.1 secs Computing kpt #: 204 total cpu time spent up to now is 34.3 secs Computing kpt #: 205 total cpu time spent up to now is 34.4 secs Computing kpt #: 206 total cpu time spent up to now is 34.6 secs Computing kpt #: 207 total cpu time spent up to now is 34.7 secs Computing kpt #: 208 total cpu time spent up to now is 34.9 secs Computing kpt #: 209 total cpu time spent up to now is 35.0 secs Computing kpt #: 210 total cpu time spent up to now is 35.2 secs Computing kpt #: 211 total cpu time spent up to now is 35.4 secs Computing kpt #: 212 total cpu time spent up to now is 35.5 secs Computing kpt #: 213 total cpu time spent up to now is 35.7 secs Computing kpt #: 214 total cpu time spent up to now is 35.8 secs Computing kpt #: 215 total cpu time spent up to now is 36.0 secs Computing kpt #: 216 total cpu time spent up to now is 36.1 secs Computing kpt #: 217 total cpu time spent up to now is 36.2 secs Computing kpt #: 218 total cpu time spent up to now is 36.4 secs Computing kpt #: 219 total cpu time spent up to now is 36.5 secs Computing kpt #: 220 total cpu time spent up to now is 36.6 secs Computing kpt #: 221 total cpu time spent up to now is 36.8 secs Computing kpt #: 222 total cpu time spent up to now is 36.9 secs Computing kpt #: 223 total cpu time spent up to now is 37.0 secs Computing kpt #: 224 total cpu time spent up to now is 37.2 secs Computing kpt #: 225 total cpu time spent up to now is 37.3 secs Computing kpt #: 226 total cpu time spent up to now is 37.4 secs Computing kpt #: 227 total cpu time spent up to now is 37.5 secs Computing kpt #: 228 total cpu time spent up to now is 37.7 secs Computing kpt #: 229 total cpu time spent up to now is 37.8 secs Computing kpt #: 230 total cpu time spent up to now is 37.9 secs Computing kpt #: 231 total cpu time spent up to now is 38.1 secs Computing kpt #: 232 total cpu time spent up to now is 38.2 secs Computing kpt #: 233 total cpu time spent up to now is 38.3 secs Computing kpt #: 234 total cpu time spent up to now is 38.5 secs Computing kpt #: 235 total cpu time spent up to now is 38.6 secs Computing kpt #: 236 total cpu time spent up to now is 38.7 secs Computing kpt #: 237 total cpu time spent up to now is 38.9 secs Computing kpt #: 238 total cpu time spent up to now is 39.0 secs Computing kpt #: 239 total cpu time spent up to now is 39.1 secs Computing kpt #: 240 total cpu time spent up to now is 39.3 secs Computing kpt #: 241 total cpu time spent up to now is 39.4 secs Computing kpt #: 242 total cpu time spent up to now is 39.5 secs Computing kpt #: 243 total cpu time spent up to now is 39.7 secs Computing kpt #: 244 total cpu time spent up to now is 39.8 secs Computing kpt #: 245 total cpu time spent up to now is 40.0 secs Computing kpt #: 246 total cpu time spent up to now is 40.1 secs Computing kpt #: 247 total cpu time spent up to now is 40.3 secs Computing kpt #: 248 total cpu time spent up to now is 40.5 secs Computing kpt #: 249 total cpu time spent up to now is 40.7 secs Computing kpt #: 250 total cpu time spent up to now is 40.9 secs Computing kpt #: 251 total cpu time spent up to now is 41.1 secs Computing kpt #: 252 total cpu time spent up to now is 41.3 secs Computing kpt #: 253 total cpu time spent up to now is 41.4 secs Computing kpt #: 254 total cpu time spent up to now is 41.6 secs Computing kpt #: 255 total cpu time spent up to now is 41.8 secs Computing kpt #: 256 total cpu time spent up to now is 42.0 secs Computing kpt #: 257 total cpu time spent up to now is 42.2 secs Computing kpt #: 258 total cpu time spent up to now is 42.4 secs Computing kpt #: 259 total cpu time spent up to now is 42.6 secs Computing kpt #: 260 total cpu time spent up to now is 42.7 secs Computing kpt #: 261 total cpu time spent up to now is 42.9 secs Computing kpt #: 262 total cpu time spent up to now is 43.1 secs Computing kpt #: 263 total cpu time spent up to now is 43.2 secs Computing kpt #: 264 total cpu time spent up to now is 43.3 secs Computing kpt #: 265 total cpu time spent up to now is 43.5 secs Computing kpt #: 266 total cpu time spent up to now is 43.6 secs Computing kpt #: 267 total cpu time spent up to now is 43.8 secs Computing kpt #: 268 total cpu time spent up to now is 43.9 secs Computing kpt #: 269 total cpu time spent up to now is 44.1 secs Computing kpt #: 270 total cpu time spent up to now is 44.2 secs Computing kpt #: 271 total cpu time spent up to now is 44.4 secs Computing kpt #: 272 total cpu time spent up to now is 44.5 secs Computing kpt #: 273 total cpu time spent up to now is 44.7 secs Computing kpt #: 274 total cpu time spent up to now is 44.8 secs Computing kpt #: 275 total cpu time spent up to now is 45.0 secs Computing kpt #: 276 total cpu time spent up to now is 45.1 secs Computing kpt #: 277 total cpu time spent up to now is 45.3 secs Computing kpt #: 278 total cpu time spent up to now is 45.4 secs Computing kpt #: 279 total cpu time spent up to now is 45.6 secs Computing kpt #: 280 total cpu time spent up to now is 45.7 secs Computing kpt #: 281 total cpu time spent up to now is 45.9 secs Computing kpt #: 282 total cpu time spent up to now is 46.0 secs Computing kpt #: 283 total cpu time spent up to now is 46.2 secs Computing kpt #: 284 total cpu time spent up to now is 46.3 secs Computing kpt #: 285 total cpu time spent up to now is 46.4 secs Computing kpt #: 286 total cpu time spent up to now is 46.6 secs Computing kpt #: 287 total cpu time spent up to now is 46.7 secs Computing kpt #: 288 total cpu time spent up to now is 46.9 secs Computing kpt #: 289 total cpu time spent up to now is 47.0 secs Computing kpt #: 290 total cpu time spent up to now is 47.2 secs Computing kpt #: 291 total cpu time spent up to now is 47.3 secs Computing kpt #: 292 total cpu time spent up to now is 47.5 secs Computing kpt #: 293 total cpu time spent up to now is 47.6 secs Computing kpt #: 294 total cpu time spent up to now is 47.8 secs Computing kpt #: 295 total cpu time spent up to now is 47.9 secs Computing kpt #: 296 total cpu time spent up to now is 48.1 secs Computing kpt #: 297 total cpu time spent up to now is 48.2 secs Computing kpt #: 298 total cpu time spent up to now is 48.4 secs Computing kpt #: 299 total cpu time spent up to now is 48.5 secs Computing kpt #: 300 total cpu time spent up to now is 48.6 secs Computing kpt #: 301 total cpu time spent up to now is 48.8 secs Computing kpt #: 302 total cpu time spent up to now is 48.9 secs Computing kpt #: 303 total cpu time spent up to now is 49.1 secs Computing kpt #: 304 total cpu time spent up to now is 49.2 secs Computing kpt #: 305 total cpu time spent up to now is 49.3 secs Computing kpt #: 306 total cpu time spent up to now is 49.5 secs Computing kpt #: 307 total cpu time spent up to now is 49.6 secs Computing kpt #: 308 total cpu time spent up to now is 49.8 secs Computing kpt #: 309 total cpu time spent up to now is 49.9 secs Computing kpt #: 310 total cpu time spent up to now is 50.0 secs Computing kpt #: 311 total cpu time spent up to now is 50.1 secs Computing kpt #: 312 total cpu time spent up to now is 50.3 secs Computing kpt #: 313 total cpu time spent up to now is 50.4 secs Computing kpt #: 314 total cpu time spent up to now is 50.5 secs Computing kpt #: 315 total cpu time spent up to now is 50.7 secs Computing kpt #: 316 total cpu time spent up to now is 50.8 secs Computing kpt #: 317 total cpu time spent up to now is 50.9 secs Computing kpt #: 318 total cpu time spent up to now is 51.1 secs Computing kpt #: 319 total cpu time spent up to now is 51.2 secs Computing kpt #: 320 total cpu time spent up to now is 51.3 secs Computing kpt #: 321 total cpu time spent up to now is 51.4 secs Computing kpt #: 322 total cpu time spent up to now is 51.6 secs Computing kpt #: 323 total cpu time spent up to now is 51.7 secs Computing kpt #: 324 total cpu time spent up to now is 51.8 secs Computing kpt #: 325 total cpu time spent up to now is 51.9 secs Computing kpt #: 326 total cpu time spent up to now is 52.1 secs Computing kpt #: 327 total cpu time spent up to now is 52.2 secs Computing kpt #: 328 total cpu time spent up to now is 52.3 secs Computing kpt #: 329 total cpu time spent up to now is 52.4 secs Computing kpt #: 330 total cpu time spent up to now is 52.5 secs Computing kpt #: 331 total cpu time spent up to now is 52.7 secs Computing kpt #: 332 total cpu time spent up to now is 52.8 secs Computing kpt #: 333 total cpu time spent up to now is 52.9 secs Computing kpt #: 334 total cpu time spent up to now is 53.0 secs ethr = 5.00E-08, avg # of iterations = 16.3 total cpu time spent up to now is 53.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -14.3299 -14.3299 -14.3299 -14.3299 -13.2949 -13.2949 -13.2949 -13.2949 -13.2918 -13.2918 -4.6042 -4.6042 3.4672 3.4672 5.4563 5.4563 6.2986 6.2986 6.2986 6.2986 10.9477 10.9477 11.7987 11.7987 11.7987 11.7987 12.9203 12.9203 k = 0.0100-0.0058 0.0082 ( 2421 PWs) bands (ev): -14.3299 -14.3299 -14.3299 -14.3299 -13.2949 -13.2949 -13.2949 -13.2949 -13.2918 -13.2918 -4.6031 -4.6031 3.4596 3.4596 5.4589 5.4589 6.2963 6.2963 6.3045 6.3045 10.9415 10.9415 11.7824 11.7824 11.7984 11.7984 12.9165 12.9165 k = 0.0200-0.0115 0.0163 ( 2421 PWs) bands (ev): -14.3299 -14.3299 -14.3299 -14.3299 -13.2949 -13.2949 -13.2949 -13.2949 -13.2918 -13.2918 -4.5997 -4.5997 3.4372 3.4372 5.4658 5.4658 6.2895 6.2895 6.3223 6.3223 10.9218 10.9218 11.7365 11.7365 11.7976 11.7976 12.8997 12.8997 k = 0.0300-0.0173 0.0245 ( 2417 PWs) bands (ev): -14.3299 -14.3299 -14.3298 -14.3298 -13.2949 -13.2949 -13.2949 -13.2949 -13.2918 -13.2918 -4.5941 -4.5941 3.4012 3.4012 5.4753 5.4753 6.2781 6.2781 6.3527 6.3527 10.8857 10.8857 11.6690 11.6690 11.7966 11.7966 12.8660 12.8660 k = 0.0400-0.0231 0.0327 ( 2413 PWs) bands (ev): -14.3299 -14.3299 -14.3298 -14.3298 -13.2950 -13.2950 -13.2948 -13.2948 -13.2917 -13.2917 -4.5862 -4.5862 3.3532 3.3532 5.4849 5.4849 6.2624 6.2624 6.3966 6.3966 10.8286 10.8286 11.5915 11.5915 11.7958 11.7958 12.8181 12.8181 k = 0.0500-0.0289 0.0408 ( 2393 PWs) bands (ev): -14.3299 -14.3299 -14.3298 -14.3298 -13.2950 -13.2950 -13.2948 -13.2948 -13.2917 -13.2917 -4.5761 -4.5761 3.2951 3.2951 5.4921 5.4921 6.2425 6.2425 6.4543 6.4543 10.7453 10.7453 11.5164 11.5164 11.7957 11.7957 12.7591 12.7591 k = 0.0600-0.0346 0.0490 ( 2385 PWs) bands (ev): -14.3298 -14.3298 -14.3298 -14.3298 -13.2951 -13.2951 -13.2948 -13.2948 -13.2916 -13.2916 -4.5637 -4.5637 3.2289 3.2289 5.4950 5.4950 6.2185 6.2185 6.5256 6.5256 10.6330 10.6330 11.4531 11.4531 11.7969 11.7969 12.6916 12.6916 k = 0.0700-0.0404 0.0572 ( 2389 PWs) bands (ev): -14.3298 -14.3298 -14.3298 -14.3298 -13.2951 -13.2951 -13.2947 -13.2947 -13.2915 -13.2915 -4.5492 -4.5492 3.1563 3.1563 5.4923 5.4923 6.1908 6.1908 6.6098 6.6098 10.4933 10.4933 11.4056 11.4056 11.7997 11.7997 12.6177 12.6177 k = 0.0800-0.0462 0.0653 ( 2381 PWs) bands (ev): -14.3298 -14.3298 -14.3297 -14.3297 -13.2952 -13.2952 -13.2947 -13.2947 -13.2914 -13.2914 -4.5325 -4.5325 3.0791 3.0791 5.4835 5.4835 6.1594 6.1594 6.7051 6.7051 10.3319 10.3319 11.3732 11.3732 11.8047 11.8047 12.5389 12.5389 k = 0.0900-0.0520 0.0735 ( 2381 PWs) bands (ev): -14.3298 -14.3298 -14.3297 -14.3297 -13.2953 -13.2953 -13.2947 -13.2947 -13.2913 -13.2913 -4.5135 -4.5135 2.9985 2.9985 5.4689 5.4689 6.1247 6.1247 6.8092 6.8092 10.1559 10.1559 11.3532 11.3532 11.8122 11.8122 12.4569 12.4569 k = 0.1000-0.0577 0.0816 ( 2381 PWs) bands (ev): -14.3298 -14.3298 -14.3297 -14.3297 -13.2954 -13.2954 -13.2946 -13.2946 -13.2912 -13.2912 -4.4925 -4.4925 2.9158 2.9158 5.4487 5.4487 6.0871 6.0871 6.9195 6.9195 9.9718 9.9718 11.3429 11.3429 11.8224 11.8224 12.3726 12.3726 k = 0.1100-0.0635 0.0898 ( 2373 PWs) bands (ev): -14.3298 -14.3298 -14.3296 -14.3296 -13.2955 -13.2955 -13.2946 -13.2946 -13.2911 -13.2911 -4.4693 -4.4693 2.8318 2.8318 5.4237 5.4237 6.0466 6.0466 7.0323 7.0323 9.7861 9.7861 11.3401 11.3401 11.8355 11.8355 12.2869 12.2869 k = 0.1200-0.0693 0.0980 ( 2381 PWs) bands (ev): -14.3298 -14.3298 -14.3296 -14.3296 -13.2956 -13.2956 -13.2945 -13.2945 -13.2909 -13.2909 -4.4441 -4.4441 2.7475 2.7475 5.3944 5.3944 6.0038 6.0038 7.1435 7.1435 9.6047 9.6047 11.3435 11.3435 11.8517 11.8517 12.2007 12.2007 k = 0.1300-0.0751 0.1061 ( 2373 PWs) bands (ev): -14.3298 -14.3298 -14.3295 -14.3295 -13.2957 -13.2957 -13.2945 -13.2945 -13.2908 -13.2908 -4.4168 -4.4168 2.6635 2.6635 5.3614 5.3614 5.9588 5.9588 7.2470 7.2470 9.4347 9.4347 11.3522 11.3522 11.8709 11.8709 12.1144 12.1144 k = 0.1400-0.0808 0.1143 ( 2381 PWs) bands (ev): -14.3298 -14.3298 -14.3295 -14.3295 -13.2958 -13.2958 -13.2945 -13.2945 -13.2906 -13.2906 -4.3874 -4.3874 2.5802 2.5802 5.3253 5.3253 5.9120 5.9120 7.3348 7.3348 9.2851 9.2851 11.3654 11.3654 11.8932 11.8932 12.0286 12.0286 k = 0.1500-0.0866 0.1225 ( 2385 PWs) bands (ev): -14.3298 -14.3298 -14.3294 -14.3294 -13.2960 -13.2960 -13.2944 -13.2944 -13.2904 -13.2904 -4.3562 -4.3562 2.4982 2.4982 5.2866 5.2866 5.8636 5.8636 7.3960 7.3960 9.1671 9.1671 11.3826 11.3826 11.9178 11.9178 11.9444 11.9444 k = 0.1600-0.0924 0.1306 ( 2377 PWs) bands (ev): -14.3298 -14.3298 -14.3294 -14.3294 -13.2961 -13.2961 -13.2944 -13.2944 -13.2902 -13.2902 -4.3230 -4.3230 2.4179 2.4179 5.2456 5.2456 5.8139 5.8139 7.4183 7.4183 9.0933 9.0933 11.4036 11.4036 11.8591 11.8591 11.9478 11.9478 k = 0.1700-0.0981 0.1388 ( 2377 PWs) bands (ev): -14.3298 -14.3298 -14.3293 -14.3293 -13.2963 -13.2963 -13.2943 -13.2943 -13.2899 -13.2899 -4.2880 -4.2880 2.3395 2.3395 5.2028 5.2028 5.7633 5.7633 7.3924 7.3924 9.0734 9.0734 11.4281 11.4281 11.7767 11.7767 11.9792 11.9792 k = 0.1800-0.1039 0.1470 ( 2385 PWs) bands (ev): -14.3298 -14.3298 -14.3292 -14.3292 -13.2964 -13.2964 -13.2943 -13.2943 -13.2897 -13.2897 -4.2511 -4.2511 2.2634 2.2634 5.1586 5.1586 5.7119 5.7119 7.3172 7.3172 9.1085 9.1085 11.4558 11.4558 11.6957 11.6957 12.0137 12.0137 k = 0.1900-0.1097 0.1551 ( 2377 PWs) bands (ev): -14.3298 -14.3298 -14.3292 -14.3292 -13.2966 -13.2966 -13.2943 -13.2943 -13.2894 -13.2894 -4.2126 -4.2126 2.1898 2.1898 5.1133 5.1133 5.6600 5.6600 7.2003 7.2003 9.1910 9.1910 11.4865 11.4865 11.6165 11.6165 12.0510 12.0510 k = 0.2000-0.1155 0.1633 ( 2385 PWs) bands (ev): -14.3298 -14.3298 -14.3291 -14.3291 -13.2968 -13.2968 -13.2942 -13.2942 -13.2892 -13.2892 -4.1724 -4.1724 2.1188 2.1188 5.0672 5.0672 5.6079 5.6079 7.0529 7.0529 9.3098 9.3098 11.5200 11.5200 11.5391 11.5391 12.0910 12.0910 k = 0.2100-0.1212 0.1715 ( 2385 PWs) bands (ev): -14.3298 -14.3298 -14.3290 -14.3290 -13.2969 -13.2969 -13.2942 -13.2942 -13.2889 -13.2889 -4.1307 -4.1307 2.0508 2.0508 5.0204 5.0204 5.5557 5.5557 6.8852 6.8852 9.4549 9.4549 11.4637 11.4637 11.5562 11.5562 12.1335 12.1335 k = 0.2200-0.1270 0.1796 ( 2401 PWs) bands (ev): -14.3298 -14.3298 -14.3290 -14.3290 -13.2971 -13.2971 -13.2942 -13.2942 -13.2886 -13.2886 -4.0875 -4.0875 1.9858 1.9858 4.9734 4.9734 5.5038 5.5038 6.7043 6.7043 9.6189 9.6189 11.3904 11.3904 11.5948 11.5948 12.1785 12.1785 k = 0.2300-0.1328 0.1878 ( 2405 PWs) bands (ev): -14.3298 -14.3298 -14.3289 -14.3289 -13.2973 -13.2973 -13.2942 -13.2942 -13.2884 -13.2884 -4.0430 -4.0430 1.9240 1.9240 4.9263 4.9263 5.4522 5.4522 6.5156 6.5156 9.7967 9.7967 11.3194 11.3194 11.6357 11.6357 12.2257 12.2257 k = 0.2400-0.1386 0.1960 ( 2413 PWs) bands (ev): -14.3298 -14.3298 -14.3288 -14.3288 -13.2975 -13.2975 -13.2942 -13.2942 -13.2881 -13.2881 -3.9973 -3.9973 1.8655 1.8655 4.8791 4.8791 5.4012 5.4012 6.3223 6.3223 9.9848 9.9848 11.2505 11.2505 11.6787 11.6787 12.2751 12.2751 k = 0.2500-0.1443 0.2041 ( 2413 PWs) bands (ev): -14.3298 -14.3298 -14.3287 -14.3287 -13.2977 -13.2977 -13.2941 -13.2941 -13.2878 -13.2878 -3.9504 -3.9504 1.8106 1.8106 4.8322 4.8322 5.3509 5.3509 6.1269 6.1269 10.1809 10.1809 11.1840 11.1840 11.7236 11.7236 12.3263 12.3263 k = 0.2600-0.1501 0.2123 ( 2413 PWs) bands (ev): -14.3298 -14.3298 -14.3287 -14.3287 -13.2979 -13.2979 -13.2941 -13.2941 -13.2875 -13.2875 -3.9026 -3.9026 1.7592 1.7592 4.7856 4.7856 5.3015 5.3015 5.9312 5.9312 10.3831 10.3831 11.1198 11.1198 11.7702 11.7702 12.3793 12.3793 k = 0.2700-0.1559 0.2205 ( 2409 PWs) bands (ev): -14.3298 -14.3298 -14.3286 -14.3286 -13.2982 -13.2982 -13.2941 -13.2941 -13.2872 -13.2872 -3.8540 -3.8540 1.7117 1.7117 4.7393 4.7393 5.2532 5.2532 5.7364 5.7364 10.5901 10.5901 11.0581 11.0581 11.8183 11.8183 12.4339 12.4339 k = 0.2800-0.1617 0.2286 ( 2393 PWs) bands (ev): -14.3298 -14.3298 -14.3285 -14.3285 -13.2984 -13.2984 -13.2941 -13.2941 -13.2869 -13.2869 -3.8047 -3.8047 1.6679 1.6679 4.6932 4.6932 5.2061 5.2061 5.5436 5.5436 10.8010 10.8010 10.9988 10.9988 11.8678 11.8678 12.4897 12.4897 k = 0.2900-0.1674 0.2368 ( 2393 PWs) bands (ev): -14.3298 -14.3298 -14.3285 -14.3285 -13.2986 -13.2986 -13.2941 -13.2941 -13.2866 -13.2866 -3.7550 -3.7550 1.6282 1.6282 4.6471 4.6471 5.1603 5.1603 5.3539 5.3539 10.9420 10.9420 11.0149 11.0149 11.9183 11.9183 12.5467 12.5467 k = 0.3000-0.1732 0.2449 ( 2393 PWs) bands (ev): -14.3298 -14.3298 -14.3284 -14.3284 -13.2988 -13.2988 -13.2941 -13.2941 -13.2863 -13.2863 -3.7050 -3.7050 1.5926 1.5926 4.6003 4.6003 5.1160 5.1160 5.1688 5.1688 10.8877 10.8877 11.2308 11.2308 11.9697 11.9697 12.6045 12.6045 k = 0.3100-0.1790 0.2531 ( 2397 PWs) bands (ev): -14.3299 -14.3299 -14.3283 -14.3283 -13.2990 -13.2990 -13.2940 -13.2940 -13.2860 -13.2860 -3.6549 -3.6549 1.5612 1.5612 4.5511 4.5511 4.9904 4.9904 5.0731 5.0731 10.8360 10.8360 11.4481 11.4481 12.0219 12.0219 12.6629 12.6629 k = 0.3200-0.1848 0.2613 ( 2397 PWs) bands (ev): -14.3299 -14.3299 -14.3282 -14.3282 -13.2992 -13.2992 -13.2940 -13.2940 -13.2858 -13.2858 -3.6050 -3.6050 1.5342 1.5342 4.4955 4.4955 4.8234 4.8234 5.0320 5.0320 10.7868 10.7868 11.6656 11.6656 12.0750 12.0750 12.7216 12.7216 k = 0.3300-0.1905 0.2694 ( 2397 PWs) bands (ev): -14.3299 -14.3299 -14.3282 -14.3282 -13.2994 -13.2994 -13.2940 -13.2940 -13.2855 -13.2855 -3.5555 -3.5555 1.5116 1.5116 4.4234 4.4234 4.6783 4.6783 4.9926 4.9926 10.7402 10.7402 11.8815 11.8815 12.1297 12.1297 12.7804 12.7804 k = 0.3400-0.1963 0.2776 ( 2397 PWs) bands (ev): -14.3299 -14.3299 -14.3281 -14.3281 -13.2996 -13.2996 -13.2940 -13.2940 -13.2852 -13.2852 -3.5066 -3.5066 1.4937 1.4937 4.3191 4.3191 4.5711 4.5711 4.9550 4.9550 10.6962 10.6962 12.0867 12.0867 12.1943 12.1943 12.8389 12.8389 k = 0.3500-0.2021 0.2858 ( 2397 PWs) bands (ev): -14.3299 -14.3299 -14.3281 -14.3281 -13.2998 -13.2998 -13.2940 -13.2940 -13.2850 -13.2850 -3.4587 -3.4587 1.4803 1.4803 4.1837 4.1837 4.5012 4.5012 4.9193 4.9193 10.6548 10.6548 12.2088 12.2088 12.3399 12.3399 12.8967 12.8967 k = 0.3600-0.2078 0.2939 ( 2393 PWs) bands (ev): -14.3300 -14.3300 -14.3280 -14.3280 -13.3000 -13.3000 -13.2940 -13.2940 -13.2847 -13.2847 -3.4119 -3.4119 1.4718 1.4718 4.0343 4.0343 4.4520 4.4520 4.8857 4.8857 10.6160 10.6160 12.2676 12.2676 12.5457 12.5457 12.9536 12.9536 k = 0.3700-0.2136 0.3021 ( 2393 PWs) bands (ev): -14.3300 -14.3300 -14.3279 -14.3279 -13.3002 -13.3002 -13.2940 -13.2940 -13.2845 -13.2845 -3.3666 -3.3666 1.4680 1.4680 3.8820 3.8820 4.4128 4.4128 4.8541 4.8541 10.5798 10.5798 12.3186 12.3186 12.7548 12.7548 13.0091 13.0091 k = 0.3800-0.2194 0.3103 ( 2377 PWs) bands (ev): -14.3300 -14.3300 -14.3279 -14.3279 -13.3004 -13.3004 -13.2940 -13.2940 -13.2843 -13.2843 -3.3230 -3.3230 1.4691 1.4691 3.7315 3.7315 4.3793 4.3793 4.8246 4.8246 10.5463 10.5463 12.3666 12.3666 12.9608 12.9608 13.0629 13.0629 k = 0.3900-0.2252 0.3184 ( 2377 PWs) bands (ev): -14.3300 -14.3300 -14.3278 -14.3278 -13.3005 -13.3005 -13.2940 -13.2940 -13.2841 -13.2841 -3.2815 -3.2815 1.4749 1.4749 3.5849 3.5849 4.3498 4.3498 4.7972 4.7972 10.5155 10.5155 12.4121 12.4121 13.1146 13.1146 13.1618 13.1618 k = 0.4000-0.2309 0.3266 ( 2369 PWs) bands (ev): -14.3300 -14.3300 -14.3278 -14.3278 -13.3007 -13.3007 -13.2940 -13.2940 -13.2839 -13.2839 -3.2423 -3.2423 1.4855 1.4855 3.4435 3.4435 4.3234 4.3234 4.7721 4.7721 10.4873 10.4873 12.4551 12.4551 13.1637 13.1637 13.3560 13.3560 k = 0.4100-0.2367 0.3348 ( 2377 PWs) bands (ev): -14.3301 -14.3301 -14.3278 -14.3278 -13.3008 -13.3008 -13.2940 -13.2940 -13.2837 -13.2837 -3.2058 -3.2058 1.5007 1.5007 3.3084 3.3084 4.2999 4.2999 4.7492 4.7492 10.4618 10.4618 12.4952 12.4952 13.2099 13.2099 13.5417 13.5417 k = 0.4200-0.2425 0.3429 ( 2377 PWs) bands (ev): -14.3301 -14.3301 -14.3277 -14.3277 -13.3009 -13.3009 -13.2940 -13.2940 -13.2835 -13.2835 -3.1722 -3.1722 1.5201 1.5201 3.1803 3.1803 4.2791 4.2791 4.7287 4.7287 10.4389 10.4389 12.5323 12.5323 13.2526 13.2526 13.7171 13.7171 k = 0.4300-0.2483 0.3511 ( 2374 PWs) bands (ev): -14.3301 -14.3301 -14.3277 -14.3277 -13.3011 -13.3011 -13.2940 -13.2940 -13.2834 -13.2834 -3.1418 -3.1418 1.5432 1.5432 3.0602 3.0602 4.2608 4.2608 4.7105 4.7105 10.4188 10.4188 12.5659 12.5659 13.2916 13.2916 13.8800 13.8800 k = 0.4400-0.2540 0.3593 ( 2382 PWs) bands (ev): -14.3301 -14.3301 -14.3277 -14.3277 -13.3012 -13.3012 -13.2940 -13.2940 -13.2833 -13.2833 -3.1149 -3.1149 1.5694 1.5694 2.9493 2.9493 4.2450 4.2450 4.6946 4.6946 10.4013 10.4013 12.5957 12.5957 13.3263 13.3263 14.0284 14.0284 k = 0.4500-0.2598 0.3674 ( 2382 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3012 -13.3012 -13.2940 -13.2940 -13.2832 -13.2832 -3.0917 -3.0917 1.5976 1.5976 2.8489 2.8489 4.2316 4.2316 4.6812 4.6812 10.3865 10.3865 12.6215 12.6215 13.3564 13.3564 14.1598 14.1598 k = 0.4600-0.2656 0.3756 ( 2382 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3013 -13.3013 -13.2939 -13.2939 -13.2831 -13.2831 -3.0724 -3.0724 1.6261 1.6261 2.7609 2.7609 4.2207 4.2207 4.6701 4.6701 10.3744 10.3744 12.6430 12.6430 13.3816 13.3816 14.2718 14.2718 k = 0.4700-0.2714 0.3838 ( 2382 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2830 -13.2830 -3.0572 -3.0572 1.6529 1.6529 2.6876 2.6876 4.2122 4.2122 4.6615 4.6615 10.3650 10.3650 12.6600 12.6600 13.4015 13.4015 14.3619 14.3619 k = 0.4800-0.2771 0.3919 ( 2374 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2830 -13.2830 -3.0463 -3.0463 1.6753 1.6753 2.6318 2.6318 4.2061 4.2061 4.6554 4.6554 10.3582 10.3582 12.6723 12.6723 13.4159 13.4159 14.4281 14.4281 k = 0.4900-0.2829 0.4001 ( 2374 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2829 -13.2829 -3.0397 -3.0397 1.6904 1.6904 2.5967 2.5967 4.2025 4.2025 4.6517 4.6517 10.3542 10.3542 12.6797 12.6797 13.4246 13.4246 14.4686 14.4686 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2829 -13.2829 -3.0375 -3.0375 1.6957 1.6957 2.5846 2.5846 4.2012 4.2012 4.6505 4.6505 10.3528 10.3528 12.6822 12.6822 13.4275 13.4275 14.4822 14.4822 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2829 -13.2829 -3.0375 -3.0375 1.6957 1.6957 2.5846 2.5846 4.2012 4.2012 4.6505 4.6505 10.3528 10.3528 12.6822 12.6822 13.4275 13.4275 14.4822 14.4822 k = 0.5000-0.2771 0.4164 ( 2376 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2829 -13.2829 -3.0371 -3.0371 1.6905 1.6905 2.5860 2.5860 4.2046 4.2046 4.6536 4.6536 10.3581 10.3581 12.6747 12.6747 13.4185 13.4185 14.4792 14.4792 k = 0.5000-0.2656 0.4246 ( 2380 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2829 -13.2829 -3.0362 -3.0362 1.6749 1.6749 2.5899 2.5899 4.2138 4.2138 4.6639 4.6639 10.3739 10.3739 12.6512 12.6512 13.3936 13.3936 14.4703 14.4703 k = 0.5000-0.2540 0.4327 ( 2384 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2830 -13.2830 -3.0346 -3.0346 1.6498 1.6498 2.5966 2.5966 4.2255 4.2255 4.6839 4.6839 10.4002 10.4002 12.6084 12.6084 13.3585 13.3585 14.4555 14.4555 k = 0.5000-0.2425 0.4409 ( 2392 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3013 -13.3013 -13.2939 -13.2939 -13.2830 -13.2830 -3.0324 -3.0324 1.6162 1.6162 2.6058 2.6058 4.2355 4.2355 4.7170 4.7170 10.4366 10.4366 12.5423 12.5423 13.3210 13.3210 14.4350 14.4350 k = 0.5000-0.2309 0.4491 ( 2396 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3013 -13.3013 -13.2939 -13.2939 -13.2831 -13.2831 -3.0296 -3.0296 1.5755 1.5755 2.6175 2.6175 4.2396 4.2396 4.7664 4.7664 10.4830 10.4830 12.4496 12.4496 13.2886 13.2886 14.4088 14.4088 k = 0.5000-0.2194 0.4572 ( 2394 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3012 -13.3012 -13.2939 -13.2939 -13.2832 -13.2832 -3.0262 -3.0262 1.5290 1.5290 2.6318 2.6318 4.2349 4.2349 4.8337 4.8337 10.5390 10.5390 12.3298 12.3298 13.2661 13.2661 14.3772 14.3772 k = 0.5000-0.2078 0.4654 ( 2392 PWs) bands (ev): -14.3300 -14.3300 -14.3276 -14.3276 -13.3011 -13.3011 -13.2939 -13.2939 -13.2833 -13.2833 -3.0224 -3.0224 1.4783 1.4783 2.6485 2.6485 4.2210 4.2210 4.9183 4.9183 10.6043 10.6043 12.1853 12.1853 13.2550 13.2550 14.3404 14.3404 k = 0.5000-0.1963 0.4736 ( 2392 PWs) bands (ev): -14.3300 -14.3300 -14.3277 -14.3277 -13.3010 -13.3010 -13.2939 -13.2939 -13.2834 -13.2834 -3.0181 -3.0181 1.4245 1.4245 2.6677 2.6677 4.1986 4.1986 5.0185 5.0185 10.6782 10.6782 12.0204 12.0204 13.2547 13.2547 14.2984 14.2984 k = 0.5000-0.1848 0.4817 ( 2382 PWs) bands (ev): -14.3300 -14.3300 -14.3277 -14.3277 -13.3009 -13.3009 -13.2939 -13.2939 -13.2835 -13.2835 -3.0134 -3.0134 1.3690 1.3690 2.6892 2.6892 4.1689 4.1689 5.1321 5.1321 10.7604 10.7604 11.8397 11.8397 13.2636 13.2636 14.2515 14.2515 k = 0.5000-0.1732 0.4899 ( 2384 PWs) bands (ev): -14.3300 -14.3300 -14.3277 -14.3277 -13.3008 -13.3008 -13.2939 -13.2939 -13.2836 -13.2836 -3.0084 -3.0084 1.3128 1.3128 2.7131 2.7131 4.1333 4.1333 5.2571 5.2571 10.8499 10.8499 11.6473 11.6473 13.2803 13.2803 14.1998 14.1998 k = 0.5000-0.1617 0.4981 ( 2378 PWs) bands (ev): -14.3299 -14.3299 -14.3277 -14.3277 -13.3006 -13.3006 -13.2938 -13.2938 -13.2838 -13.2838 -3.0031 -3.0031 1.2568 1.2568 2.7393 2.7393 4.0928 4.0928 5.3918 5.3918 10.9453 10.9453 11.4477 11.4477 13.3037 13.3037 14.1434 14.1434 k = 0.5000-0.1501 0.5062 ( 2378 PWs) bands (ev): -14.3299 -14.3299 -14.3278 -14.3278 -13.3005 -13.3005 -13.2938 -13.2938 -13.2839 -13.2839 -2.9977 -2.9977 1.2019 1.2019 2.7678 2.7678 4.0485 4.0485 5.5347 5.5347 11.0383 11.0383 11.2511 11.2511 13.3329 13.3329 14.0825 14.0825 k = 0.5000-0.1386 0.5144 ( 2382 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.3004 -13.3004 -13.2938 -13.2938 -13.2840 -13.2840 -2.9922 -2.9922 1.1487 1.1487 2.7986 2.7986 4.0009 4.0009 5.6844 5.6844 10.9957 10.9957 11.1925 11.1925 13.3672 13.3672 14.0173 14.0173 k = 0.5000-0.1270 0.5226 ( 2386 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.3003 -13.3003 -13.2938 -13.2938 -13.2842 -13.2842 -2.9867 -2.9867 1.0979 1.0979 2.8314 2.8314 3.9508 3.9508 5.8398 5.8398 10.7949 10.7949 11.2957 11.2957 13.4062 13.4062 13.9478 13.9478 k = 0.5000-0.1155 0.5307 ( 2378 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.3001 -13.3001 -13.2937 -13.2937 -13.2843 -13.2843 -2.9813 -2.9813 1.0499 1.0499 2.8664 2.8664 3.8988 3.8988 5.9999 5.9999 10.5824 10.5824 11.4153 11.4153 13.4492 13.4492 13.8745 13.8745 k = 0.5000-0.1039 0.5389 ( 2374 PWs) bands (ev): -14.3297 -14.3297 -14.3279 -14.3279 -13.3000 -13.3000 -13.2937 -13.2937 -13.2845 -13.2845 -2.9760 -2.9760 1.0053 1.0053 2.9033 2.9033 3.8454 3.8454 6.1634 6.1634 10.3690 10.3690 11.5415 11.5415 13.4948 13.4948 13.7985 13.7985 k = 0.5000-0.0924 0.5471 ( 2378 PWs) bands (ev): -14.3297 -14.3297 -14.3279 -14.3279 -13.2999 -13.2999 -13.2937 -13.2937 -13.2846 -13.2846 -2.9710 -2.9710 0.9644 0.9644 2.9421 2.9421 3.7909 3.7909 6.3290 6.3290 10.1576 10.1576 11.6723 11.6723 13.5381 13.5381 13.7246 13.7246 k = 0.5000-0.0808 0.5552 ( 2382 PWs) bands (ev): -14.3296 -14.3296 -14.3279 -14.3279 -13.2998 -13.2998 -13.2936 -13.2936 -13.2847 -13.2847 -2.9664 -2.9664 0.9276 0.9276 2.9826 2.9826 3.7360 3.7360 6.4951 6.4951 9.9505 9.9505 11.8066 11.8066 13.5508 13.5508 13.6811 13.6811 k = 0.5000-0.0693 0.5634 ( 2382 PWs) bands (ev): -14.3296 -14.3296 -14.3279 -14.3279 -13.2997 -13.2997 -13.2936 -13.2936 -13.2848 -13.2848 -2.9621 -2.9621 0.8951 0.8951 3.0246 3.0246 3.6810 3.6810 6.6597 6.6597 9.7499 9.7499 11.9436 11.9436 13.4904 13.4904 13.7102 13.7102 k = 0.5000-0.0577 0.5715 ( 2366 PWs) bands (ev): -14.3296 -14.3296 -14.3280 -14.3280 -13.2996 -13.2996 -13.2936 -13.2936 -13.2849 -13.2849 -2.9584 -2.9584 0.8672 0.8672 3.0679 3.0679 3.6264 3.6264 6.8198 6.8198 9.5591 9.5591 12.0821 12.0821 13.3980 13.3980 13.7713 13.7713 k = 0.5000-0.0462 0.5797 ( 2372 PWs) bands (ev): -14.3296 -14.3296 -14.3280 -14.3280 -13.2996 -13.2996 -13.2936 -13.2936 -13.2850 -13.2850 -2.9553 -2.9553 0.8441 0.8441 3.1118 3.1118 3.5729 3.5729 6.9710 6.9710 9.3826 9.3826 12.2210 12.2210 13.2946 13.2946 13.8437 13.8437 k = 0.5000-0.0346 0.5879 ( 2372 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2995 -13.2995 -13.2935 -13.2935 -13.2851 -13.2851 -2.9528 -2.9528 0.8260 0.8260 3.1555 3.1555 3.5217 3.5217 7.1070 7.1070 9.2268 9.2268 12.3585 12.3585 13.1846 13.1846 13.9239 13.9239 k = 0.5000-0.0231 0.5960 ( 2372 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2995 -13.2995 -13.2935 -13.2935 -13.2852 -13.2852 -2.9510 -2.9510 0.8130 0.8130 3.1968 3.1968 3.4750 3.4750 7.2185 7.2185 9.1011 9.1011 12.4917 12.4917 13.0715 13.0715 14.0104 14.0104 k = 0.5000-0.0115 0.6042 ( 2368 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9499 -2.9499 0.8051 0.8051 3.2305 3.2305 3.4380 3.4380 7.2934 7.2934 9.0176 9.0176 12.6115 12.6115 12.9639 12.9639 14.0991 14.0992 k = 0.5000-0.0000 0.6124 ( 2352 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9495 -2.9495 0.8025 0.8025 3.2448 3.2448 3.4225 3.4225 7.3201 7.3201 8.9881 8.9881 12.6748 12.6748 12.9046 12.9046 14.1559 14.1559 k = 0.5000-0.0000 0.6124 ( 2352 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9495 -2.9495 0.8025 0.8025 3.2448 3.2448 3.4225 3.4225 7.3201 7.3201 8.9881 8.9881 12.6748 12.6748 12.9046 12.9046 14.1559 14.1559 k = 0.4931 0.0120 0.6124 ( 2366 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9501 -2.9501 0.8022 0.8022 3.2392 3.2392 3.4333 3.4333 7.3066 7.3066 9.0019 9.0019 12.6410 12.6410 12.9366 12.9366 14.1191 14.1191 k = 0.4861 0.0241 0.6124 ( 2368 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9517 -2.9517 0.8011 0.8011 3.2236 3.2236 3.4645 3.4645 7.2668 7.2668 9.0428 9.0428 12.5689 12.5689 13.0038 13.0038 14.0431 14.0431 k = 0.4792 0.0361 0.6124 ( 2368 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9541 -2.9541 0.7994 0.7994 3.2020 3.2020 3.5117 3.5117 7.2031 7.2031 9.1083 9.1083 12.4860 12.4860 13.0796 13.0796 13.9513 13.9513 k = 0.4722 0.0481 0.6124 ( 2370 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2995 -13.2995 -13.2935 -13.2935 -13.2852 -13.2852 -2.9572 -2.9572 0.7969 0.7969 3.1780 3.1780 3.5712 3.5712 7.1195 7.1195 9.1945 9.1945 12.4012 12.4012 13.1555 13.1555 13.8485 13.8485 k = 0.4653 0.0601 0.6124 ( 2372 PWs) bands (ev): -14.3296 -14.3296 -14.3280 -14.3280 -13.2995 -13.2995 -13.2936 -13.2936 -13.2851 -13.2851 -2.9609 -2.9609 0.7937 0.7937 3.1536 3.1536 3.6407 3.6407 7.0199 7.0199 9.2975 9.2975 12.3177 12.3177 13.2282 13.2282 13.7368 13.7368 k = 0.4583 0.0722 0.6124 ( 2379 PWs) bands (ev): -14.3296 -14.3296 -14.3280 -14.3280 -13.2995 -13.2995 -13.2936 -13.2936 -13.2851 -13.2851 -2.9649 -2.9649 0.7900 0.7900 3.1298 3.1298 3.7188 3.7188 6.9080 6.9080 9.4137 9.4137 12.2369 12.2369 13.2954 13.2954 13.6181 13.6181 k = 0.4514 0.0842 0.6124 ( 2377 PWs) bands (ev): -14.3296 -14.3296 -14.3279 -14.3279 -13.2995 -13.2995 -13.2936 -13.2936 -13.2851 -13.2851 -2.9691 -2.9691 0.7858 0.7858 3.1071 3.1071 3.8045 3.8045 6.7869 6.7869 9.5402 9.5402 12.1595 12.1595 13.3523 13.3523 13.4979 13.4979 k = 0.4444 0.0962 0.6124 ( 2374 PWs) bands (ev): -14.3296 -14.3296 -14.3279 -14.3279 -13.2995 -13.2995 -13.2936 -13.2936 -13.2850 -13.2850 -2.9734 -2.9734 0.7813 0.7813 3.0859 3.0859 3.8968 3.8968 6.6591 6.6591 9.6745 9.6745 12.0855 12.0855 13.3357 13.3357 13.4406 13.4406 k = 0.4375 0.1083 0.6124 ( 2371 PWs) bands (ev): -14.3296 -14.3296 -14.3279 -14.3279 -13.2995 -13.2995 -13.2936 -13.2936 -13.2850 -13.2850 -2.9777 -2.9777 0.7768 0.7768 3.0665 3.0665 3.9952 3.9952 6.5264 6.5264 9.8148 9.8148 12.0147 12.0147 13.2131 13.2131 13.4803 13.4803 k = 0.4306 0.1203 0.6124 ( 2371 PWs) bands (ev): -14.3297 -14.3297 -14.3279 -14.3279 -13.2996 -13.2996 -13.2937 -13.2937 -13.2850 -13.2850 -2.9818 -2.9818 0.7722 0.7722 3.0488 3.0488 4.0987 4.0987 6.3907 6.3907 9.9593 9.9593 11.9464 11.9464 13.0800 13.0800 13.5238 13.5238 k = 0.4236 0.1323 0.6124 ( 2372 PWs) bands (ev): -14.3297 -14.3297 -14.3279 -14.3279 -13.2996 -13.2996 -13.2937 -13.2937 -13.2849 -13.2849 -2.9857 -2.9857 0.7678 0.7678 3.0331 3.0331 4.2065 4.2065 6.2535 6.2535 10.1066 10.1066 11.8796 11.8796 12.9476 12.9476 13.5628 13.5628 k = 0.4167 0.1443 0.6124 ( 2364 PWs) bands (ev): -14.3297 -14.3297 -14.3279 -14.3279 -13.2996 -13.2996 -13.2937 -13.2937 -13.2849 -13.2849 -2.9892 -2.9892 0.7637 0.7637 3.0194 3.0194 4.3176 4.3176 6.1163 6.1163 10.2551 10.2551 11.8127 11.8127 12.8200 12.8200 13.5963 13.5963 k = 0.4097 0.1564 0.6124 ( 2370 PWs) bands (ev): -14.3297 -14.3297 -14.3278 -14.3278 -13.2996 -13.2996 -13.2937 -13.2937 -13.2849 -13.2849 -2.9923 -2.9923 0.7600 0.7600 3.0077 3.0077 4.4305 4.4305 5.9808 5.9808 10.4031 10.4031 11.7438 11.7438 12.7013 12.7013 13.6244 13.6244 k = 0.4028 0.1684 0.6124 ( 2370 PWs) bands (ev): -14.3297 -14.3297 -14.3278 -14.3278 -13.2996 -13.2996 -13.2937 -13.2937 -13.2848 -13.2848 -2.9950 -2.9950 0.7568 0.7568 2.9981 2.9981 4.5429 4.5429 5.8496 5.8496 10.5482 10.5482 11.6712 11.6712 12.5961 12.5961 13.6471 13.6471 k = 0.3958 0.1804 0.6124 ( 2368 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9971 -2.9971 0.7543 0.7543 2.9907 2.9907 4.6512 4.6512 5.7265 5.7265 10.6867 10.6867 11.5941 11.5941 12.5091 12.5091 13.6646 13.6646 k = 0.3889 0.1925 0.6124 ( 2368 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9986 -2.9986 0.7524 0.7524 2.9853 2.9853 4.7484 4.7484 5.6188 5.6188 10.8118 10.8118 11.5154 11.5154 12.4442 12.4442 13.6770 13.6770 k = 0.3819 0.2045 0.6124 ( 2373 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9995 -2.9995 0.7512 0.7512 2.9821 2.9821 4.8211 4.8211 5.5396 5.5396 10.9086 10.9086 11.4473 11.4473 12.4044 12.4044 13.6844 13.6844 k = 0.3750 0.2165 0.6124 ( 2364 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9998 -2.9998 0.7509 0.7509 2.9810 2.9810 4.8494 4.8494 5.5093 5.5093 10.9481 10.9481 11.4175 11.4175 12.3910 12.3910 13.6869 13.6869 k = 0.3750 0.2165 0.6124 ( 2364 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9998 -2.9998 0.7509 0.7509 2.9810 2.9810 4.8494 4.8494 5.5093 5.5093 10.9481 10.9481 11.4175 11.4175 12.3910 12.3910 13.6869 13.6869 k = 0.3679 0.2124 0.6008 ( 2366 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2995 -13.2995 -13.2938 -13.2938 -13.2849 -13.2849 -3.0038 -3.0038 0.6934 0.6934 3.0257 3.0257 4.9082 4.9082 5.5916 5.5916 10.8294 10.8294 11.3318 11.3318 12.5074 12.5074 13.6101 13.6101 k = 0.3608 0.2083 0.5893 ( 2366 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2993 -13.2993 -13.2937 -13.2937 -13.2851 -13.2851 -3.0098 -3.0098 0.6403 0.6403 3.0726 3.0726 4.9692 4.9692 5.6757 5.6757 10.7049 10.7049 11.2312 11.2312 12.6517 12.6517 13.5327 13.5327 k = 0.3538 0.2043 0.5777 ( 2378 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2992 -13.2992 -13.2937 -13.2937 -13.2852 -13.2852 -3.0180 -3.0180 0.5921 0.5921 3.1217 3.1217 5.0324 5.0324 5.7614 5.7614 10.5780 10.5780 11.1213 11.1213 12.8142 12.8142 13.4562 13.4562 k = 0.3467 0.2002 0.5662 ( 2377 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2991 -13.2991 -13.2937 -13.2937 -13.2854 -13.2854 -3.0287 -3.0287 0.5492 0.5492 3.1728 3.1728 5.0976 5.0976 5.8486 5.8486 10.4503 10.4503 11.0058 11.0058 12.9857 12.9857 13.3850 13.3850 k = 0.3396 0.1961 0.5546 ( 2377 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2990 -13.2990 -13.2937 -13.2937 -13.2855 -13.2855 -3.0421 -3.0421 0.5119 0.5119 3.2260 3.2260 5.1648 5.1648 5.9373 5.9373 10.3230 10.3230 10.8869 10.8869 13.1360 13.1360 13.3464 13.3464 k = 0.3325 0.1920 0.5430 ( 2381 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2988 -13.2988 -13.2937 -13.2937 -13.2857 -13.2857 -3.0582 -3.0582 0.4807 0.4807 3.2812 3.2812 5.2340 5.2340 6.0276 6.0276 10.1968 10.1968 10.7663 10.7663 13.1550 13.1550 13.4487 13.4487 k = 0.3255 0.1879 0.5315 ( 2377 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2987 -13.2987 -13.2937 -13.2937 -13.2858 -13.2858 -3.0772 -3.0772 0.4558 0.4558 3.3383 3.3383 5.3049 5.3049 6.1192 6.1192 10.0723 10.0723 10.6449 10.6449 13.0923 13.0923 13.6409 13.6409 k = 0.3184 0.1838 0.5199 ( 2367 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2986 -13.2986 -13.2936 -13.2936 -13.2859 -13.2859 -3.0992 -3.0992 0.4374 0.4374 3.3973 3.3973 5.3775 5.3775 6.2124 6.2124 9.9500 9.9500 10.5235 10.5235 13.0165 13.0165 13.8536 13.8536 k = 0.3113 0.1797 0.5084 ( 2363 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2985 -13.2985 -13.2936 -13.2936 -13.2861 -13.2861 -3.1242 -3.1242 0.4257 0.4257 3.4581 3.4581 5.4516 5.4516 6.3070 6.3070 9.8303 9.8303 10.4025 10.4025 12.9377 12.9377 14.0757 14.0757 k = 0.3042 0.1757 0.4968 ( 2369 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2984 -13.2984 -13.2936 -13.2936 -13.2862 -13.2862 -3.1522 -3.1522 0.4208 0.4208 3.5206 3.5206 5.5270 5.5270 6.4030 6.4030 9.7138 9.7138 10.2824 10.2824 12.8584 12.8584 14.3033 14.3033 k = 0.2972 0.1716 0.4853 ( 2369 PWs) bands (ev): -14.3299 -14.3299 -14.3278 -14.3278 -13.2984 -13.2984 -13.2936 -13.2936 -13.2863 -13.2863 -3.1831 -3.1831 0.4226 0.4226 3.5847 3.5847 5.6033 5.6033 6.5004 6.5004 9.6007 9.6007 10.1634 10.1634 12.7794 12.7794 14.5310 14.5310 k = 0.2901 0.1675 0.4737 ( 2369 PWs) bands (ev): -14.3299 -14.3299 -14.3278 -14.3278 -13.2983 -13.2983 -13.2936 -13.2936 -13.2864 -13.2864 -3.2168 -3.2168 0.4313 0.4313 3.6505 3.6505 5.6805 5.6805 6.5992 6.5992 9.4915 9.4915 10.0459 10.0459 12.7011 12.7011 14.6999 14.6999 k = 0.2830 0.1634 0.4622 ( 2369 PWs) bands (ev): -14.3299 -14.3299 -14.3278 -14.3278 -13.2982 -13.2982 -13.2936 -13.2936 -13.2866 -13.2866 -3.2531 -3.2531 0.4466 0.4466 3.7177 3.7177 5.7579 5.7579 6.6994 6.6994 9.3866 9.3866 9.9301 9.9301 12.6241 12.6241 14.6400 14.6400 k = 0.2759 0.1593 0.4506 ( 2369 PWs) bands (ev): -14.3299 -14.3299 -14.3278 -14.3278 -13.2981 -13.2981 -13.2936 -13.2936 -13.2867 -13.2867 -3.2918 -3.2918 0.4685 0.4685 3.7862 3.7862 5.8354 5.8354 6.8008 6.8008 9.2864 9.2864 9.8164 9.8164 12.5485 12.5485 14.5369 14.5369 k = 0.2689 0.1552 0.4391 ( 2377 PWs) bands (ev): -14.3300 -14.3300 -14.3278 -14.3278 -13.2981 -13.2981 -13.2936 -13.2936 -13.2868 -13.2868 -3.3327 -3.3327 0.4968 0.4968 3.8561 3.8561 5.9123 5.9123 6.9033 6.9033 9.1915 9.1915 9.7050 9.7050 12.4746 12.4746 14.4318 14.4318 k = 0.2618 0.1511 0.4275 ( 2385 PWs) bands (ev): -14.3300 -14.3300 -14.3278 -14.3278 -13.2980 -13.2980 -13.2936 -13.2936 -13.2869 -13.2869 -3.3757 -3.3757 0.5312 0.5312 3.9271 3.9271 5.9881 5.9881 7.0068 7.0068 9.1022 9.1022 9.5964 9.5964 12.4025 12.4025 14.3281 14.3281 k = 0.2547 0.1471 0.4160 ( 2385 PWs) bands (ev): -14.3300 -14.3300 -14.3278 -14.3278 -13.2979 -13.2979 -13.2936 -13.2936 -13.2870 -13.2870 -3.4203 -3.4203 0.5717 0.5717 3.9991 3.9991 6.0622 6.0622 7.1110 7.1110 9.0192 9.0192 9.4911 9.4911 12.3326 12.3326 14.2266 14.2266 k = 0.2476 0.1430 0.4044 ( 2385 PWs) bands (ev): -14.3300 -14.3300 -14.3278 -14.3278 -13.2979 -13.2979 -13.2936 -13.2936 -13.2872 -13.2872 -3.4664 -3.4664 0.6179 0.6179 4.0720 4.0720 6.1338 6.1338 7.2156 7.2156 8.9428 8.9428 9.3898 9.3898 12.2649 12.2649 14.1277 14.1277 k = 0.2406 0.1389 0.3928 ( 2385 PWs) bands (ev): -14.3300 -14.3300 -14.3279 -14.3279 -13.2978 -13.2978 -13.2936 -13.2936 -13.2873 -13.2873 -3.5137 -3.5137 0.6695 0.6695 4.1457 4.1457 6.2019 6.2019 7.3201 7.3201 8.8735 8.8735 9.2936 9.2936 12.1996 12.1996 14.0314 14.0314 k = 0.2335 0.1348 0.3813 ( 2389 PWs) bands (ev): -14.3300 -14.3300 -14.3279 -14.3279 -13.2978 -13.2978 -13.2936 -13.2936 -13.2874 -13.2874 -3.5619 -3.5619 0.7264 0.7264 4.2200 4.2200 6.2658 6.2658 7.4237 7.4237 8.8113 8.8113 9.2041 9.2041 12.1370 12.1370 13.9380 13.9380 k = 0.2264 0.1307 0.3697 ( 2389 PWs) bands (ev): -14.3301 -14.3301 -14.3279 -14.3279 -13.2977 -13.2977 -13.2936 -13.2936 -13.2875 -13.2875 -3.6108 -3.6108 0.7882 0.7882 4.2948 4.2948 6.3243 6.3243 7.5254 7.5254 8.7561 8.7561 9.1234 9.1234 12.0770 12.0770 13.8474 13.8474 k = 0.2193 0.1266 0.3582 ( 2385 PWs) bands (ev): -14.3301 -14.3301 -14.3280 -14.3280 -13.2976 -13.2976 -13.2936 -13.2936 -13.2877 -13.2877 -3.6601 -3.6601 0.8547 0.8547 4.3699 4.3699 6.3766 6.3766 7.6234 7.6234 8.7076 8.7076 9.0547 9.0547 12.0200 12.0200 13.7599 13.7599 k = 0.2123 0.1226 0.3466 ( 2393 PWs) bands (ev): -14.3301 -14.3301 -14.3280 -14.3280 -13.2975 -13.2975 -13.2936 -13.2936 -13.2878 -13.2878 -3.7096 -3.7096 0.9257 0.9257 4.4451 4.4451 6.4216 6.4216 7.7151 7.7151 8.6652 8.6652 9.0020 9.0020 11.9659 11.9659 13.6754 13.6754 k = 0.2052 0.1185 0.3351 ( 2395 PWs) bands (ev): -14.3301 -14.3301 -14.3281 -14.3281 -13.2975 -13.2975 -13.2937 -13.2937 -13.2880 -13.2880 -3.7591 -3.7591 1.0009 1.0009 4.5202 4.5202 6.4587 6.4587 7.7961 7.7961 8.6303 8.6303 8.9690 8.9690 11.9150 11.9150 13.5941 13.5941 k = 0.1981 0.1144 0.3235 ( 2391 PWs) bands (ev): -14.3301 -14.3301 -14.3281 -14.3281 -13.2974 -13.2974 -13.2937 -13.2937 -13.2882 -13.2882 -3.8083 -3.8083 1.0799 1.0799 4.5950 4.5950 6.4872 6.4872 7.8601 7.8601 8.6071 8.6071 8.9583 8.9583 11.8673 11.8673 13.5161 13.5161 k = 0.1910 0.1103 0.3120 ( 2391 PWs) bands (ev): -14.3301 -14.3301 -14.3282 -14.3282 -13.2973 -13.2973 -13.2937 -13.2937 -13.2883 -13.2883 -3.8571 -3.8571 1.1627 1.1627 4.6693 4.6693 6.5071 6.5071 7.8992 7.8992 8.6032 8.6032 8.9701 8.9701 11.8230 11.8230 13.4414 13.4414 k = 0.1840 0.1062 0.3004 ( 2391 PWs) bands (ev): -14.3301 -14.3301 -14.3283 -14.3283 -13.2972 -13.2972 -13.2937 -13.2937 -13.2885 -13.2885 -3.9053 -3.9053 1.2489 1.2489 4.7429 4.7429 6.5186 6.5186 7.9075 7.9075 8.6254 8.6254 9.0035 9.0035 11.7821 11.7821 13.3702 13.3702 k = 0.1769 0.1021 0.2889 ( 2391 PWs) bands (ev): -14.3301 -14.3301 -14.3284 -14.3284 -13.2971 -13.2971 -13.2938 -13.2938 -13.2887 -13.2887 -3.9528 -3.9528 1.3383 1.3383 4.8154 4.8154 6.5221 6.5221 7.8856 7.8856 8.6745 8.6745 9.0562 9.0562 11.7447 11.7447 13.3025 13.3025 k = 0.1698 0.0980 0.2773 ( 2391 PWs) bands (ev): -14.3301 -14.3301 -14.3284 -14.3284 -13.2970 -13.2970 -13.2938 -13.2938 -13.2889 -13.2889 -3.9993 -3.9993 1.4306 1.4306 4.8867 4.8867 6.5184 6.5184 7.8400 7.8400 8.7452 8.7452 9.1262 9.1262 11.7109 11.7109 13.2386 13.2386 k = 0.1627 0.0940 0.2657 ( 2391 PWs) bands (ev): -14.3301 -14.3301 -14.3285 -14.3285 -13.2969 -13.2969 -13.2939 -13.2939 -13.2891 -13.2891 -4.0447 -4.0447 1.5257 1.5257 4.9563 4.9563 6.5086 6.5086 7.7782 7.7782 8.8312 8.8312 9.2111 9.2111 11.6807 11.6807 13.1784 13.1784 k = 0.1557 0.0899 0.2542 ( 2399 PWs) bands (ev): -14.3301 -14.3301 -14.3286 -14.3286 -13.2968 -13.2968 -13.2939 -13.2939 -13.2892 -13.2892 -4.0889 -4.0889 1.6231 1.6231 5.0241 5.0241 6.4938 6.4938 7.7060 7.7060 8.9276 8.9276 9.3086 9.3086 11.6542 11.6542 13.1222 13.1222 k = 0.1486 0.0858 0.2426 ( 2383 PWs) bands (ev): -14.3301 -14.3301 -14.3287 -14.3287 -13.2966 -13.2966 -13.2939 -13.2939 -13.2894 -13.2894 -4.1319 -4.1319 1.7227 1.7227 5.0896 5.0896 6.4752 6.4752 7.6271 7.6271 9.0315 9.0315 9.4166 9.4166 11.6314 11.6314 13.0702 13.0702 k = 0.1415 0.0817 0.2311 ( 2383 PWs) bands (ev): -14.3301 -14.3301 -14.3287 -14.3287 -13.2965 -13.2965 -13.2940 -13.2940 -13.2896 -13.2896 -4.1734 -4.1734 1.8243 1.8243 5.1524 5.1524 6.4537 6.4537 7.5442 7.5442 9.1410 9.1410 9.5332 9.5332 11.6122 11.6122 13.0224 13.0224 k = 0.1344 0.0776 0.2195 ( 2391 PWs) bands (ev): -14.3301 -14.3301 -14.3288 -14.3288 -13.2964 -13.2964 -13.2940 -13.2940 -13.2898 -13.2898 -4.2133 -4.2133 1.9274 1.9274 5.2122 5.2122 6.4305 6.4305 7.4587 7.4587 9.2550 9.2550 9.6567 9.6567 11.5966 11.5966 12.9790 12.9790 k = 0.1274 0.0735 0.2080 ( 2391 PWs) bands (ev): -14.3300 -14.3300 -14.3289 -14.3289 -13.2963 -13.2963 -13.2941 -13.2941 -13.2900 -13.2900 -4.2517 -4.2517 2.0318 2.0318 5.2685 5.2685 6.4066 6.4066 7.3717 7.3717 9.3725 9.3725 9.7857 9.7857 11.5846 11.5846 12.9402 12.9402 k = 0.1203 0.0694 0.1964 ( 2393 PWs) bands (ev): -14.3300 -14.3300 -14.3290 -14.3290 -13.2962 -13.2962 -13.2941 -13.2941 -13.2902 -13.2902 -4.2884 -4.2884 2.1373 2.1373 5.3208 5.3208 6.3828 6.3828 7.2840 7.2840 9.4927 9.4927 9.9190 9.9190 11.5761 11.5761 12.9062 12.9062 k = 0.1132 0.0654 0.1849 ( 2393 PWs) bands (ev): -14.3300 -14.3300 -14.3291 -14.3291 -13.2960 -13.2960 -13.2942 -13.2942 -13.2904 -13.2904 -4.3233 -4.3233 2.2433 2.2433 5.3687 5.3687 6.3599 6.3599 7.1963 7.1963 9.6148 9.6148 10.0558 10.0558 11.5710 11.5710 12.8772 12.8772 k = 0.1061 0.0613 0.1733 ( 2383 PWs) bands (ev): -14.3300 -14.3300 -14.3292 -14.3292 -13.2959 -13.2959 -13.2943 -13.2943 -13.2905 -13.2905 -4.3564 -4.3564 2.3496 2.3496 5.4114 5.4114 6.3387 6.3387 7.1090 7.1090 9.7382 9.7382 10.1950 10.1950 11.5693 11.5693 12.8532 12.8532 k = 0.0991 0.0572 0.1618 ( 2387 PWs) bands (ev): -14.3300 -14.3300 -14.3292 -14.3292 -13.2958 -13.2958 -13.2943 -13.2943 -13.2907 -13.2907 -4.3876 -4.3876 2.4556 2.4556 5.4486 5.4486 6.3198 6.3198 7.0229 7.0229 9.8617 9.8617 10.3360 10.3360 11.5707 11.5707 12.8345 12.8345 k = 0.0920 0.0531 0.1502 ( 2367 PWs) bands (ev): -14.3300 -14.3300 -14.3293 -14.3293 -13.2957 -13.2957 -13.2944 -13.2944 -13.2908 -13.2908 -4.4168 -4.4168 2.5609 2.5609 5.4797 5.4797 6.3038 6.3038 6.9384 6.9384 9.9847 9.9847 10.4778 10.4778 11.5752 11.5752 12.8212 12.8212 k = 0.0849 0.0490 0.1387 ( 2367 PWs) bands (ev): -14.3300 -14.3300 -14.3294 -14.3294 -13.2956 -13.2956 -13.2944 -13.2944 -13.2910 -13.2910 -4.4441 -4.4441 2.6650 2.6650 5.5042 5.5042 6.2911 6.2911 6.8561 6.8561 10.1059 10.1059 10.6198 10.6198 11.5827 11.5827 12.8131 12.8131 k = 0.0778 0.0449 0.1271 ( 2375 PWs) bands (ev): -14.3300 -14.3300 -14.3295 -14.3295 -13.2955 -13.2955 -13.2945 -13.2945 -13.2911 -13.2911 -4.4693 -4.4693 2.7672 2.7672 5.5221 5.5221 6.2818 6.2818 6.7767 6.7767 10.2241 10.2241 10.7609 10.7609 11.5932 11.5932 12.8103 12.8103 k = 0.0708 0.0409 0.1155 ( 2375 PWs) bands (ev): -14.3299 -14.3299 -14.3295 -14.3295 -13.2954 -13.2954 -13.2946 -13.2946 -13.2912 -13.2912 -4.4925 -4.4925 2.8667 2.8667 5.5331 5.5331 6.2761 6.2761 6.7009 6.7009 10.3380 10.3380 10.9002 10.9002 11.6067 11.6067 12.8124 12.8124 k = 0.0637 0.0368 0.1040 ( 2379 PWs) bands (ev): -14.3299 -14.3299 -14.3296 -14.3296 -13.2953 -13.2953 -13.2946 -13.2946 -13.2914 -13.2914 -4.5135 -4.5135 2.9627 2.9627 5.5375 5.5375 6.2735 6.2735 6.6296 6.6296 10.4462 10.4462 11.0365 11.0365 11.6231 11.6231 12.8192 12.8192 k = 0.0566 0.0327 0.0924 ( 2387 PWs) bands (ev): -14.3299 -14.3299 -14.3296 -14.3296 -13.2952 -13.2952 -13.2947 -13.2947 -13.2915 -13.2915 -4.5324 -4.5324 3.0542 3.0542 5.5360 5.5360 6.2737 6.2737 6.5635 6.5635 10.5471 10.5471 11.1683 11.1683 11.6424 11.6424 12.8300 12.8300 k = 0.0495 0.0286 0.0809 ( 2393 PWs) bands (ev): -14.3299 -14.3299 -14.3297 -14.3297 -13.2951 -13.2951 -13.2947 -13.2947 -13.2916 -13.2916 -4.5492 -4.5492 3.1401 3.1401 5.5293 5.5293 6.2760 6.2760 6.5035 6.5035 10.6390 10.6390 11.2941 11.2941 11.6644 11.6644 12.8439 12.8439 k = 0.0425 0.0245 0.0693 ( 2389 PWs) bands (ev): -14.3299 -14.3299 -14.3297 -14.3297 -13.2951 -13.2951 -13.2948 -13.2948 -13.2916 -13.2916 -4.5637 -4.5637 3.2192 3.2192 5.5186 5.5186 6.2797 6.2797 6.4502 6.4502 10.7204 10.7204 11.4118 11.4118 11.6887 11.6887 12.8600 12.8600 k = 0.0354 0.0204 0.0578 ( 2405 PWs) bands (ev): -14.3299 -14.3299 -14.3298 -14.3298 -13.2950 -13.2950 -13.2948 -13.2948 -13.2917 -13.2917 -4.5761 -4.5761 3.2899 3.2899 5.5053 5.5053 6.2841 6.2841 6.4044 6.4044 10.7901 10.7901 11.5191 11.5191 11.7143 11.7143 12.8769 12.8769 k = 0.0283 0.0163 0.0462 ( 2409 PWs) bands (ev): -14.3299 -14.3299 -14.3298 -14.3298 -13.2950 -13.2950 -13.2948 -13.2948 -13.2917 -13.2917 -4.5862 -4.5862 3.3508 3.3508 5.4910 5.4910 6.2886 6.2886 6.3665 6.3665 10.8473 10.8473 11.6132 11.6132 11.7397 11.7397 12.8928 12.8928 k = 0.0212 0.0123 0.0347 ( 2417 PWs) bands (ev): -14.3299 -14.3299 -14.3298 -14.3298 -13.2949 -13.2949 -13.2948 -13.2948 -13.2918 -13.2918 -4.5941 -4.5941 3.4004 3.4004 5.4774 5.4774 6.2927 6.2927 6.3369 6.3369 10.8916 10.8916 11.6911 11.6911 11.7630 11.7630 12.9059 12.9059 k = 0.0142 0.0082 0.0231 ( 2421 PWs) bands (ev): -14.3299 -14.3299 -14.3298 -14.3298 -13.2949 -13.2949 -13.2949 -13.2949 -13.2918 -13.2918 -4.5997 -4.5997 3.4370 3.4370 5.4662 5.4662 6.2959 6.2959 6.3156 6.3156 10.9229 10.9229 11.7497 11.7497 11.7820 11.7820 12.9148 12.9148 k = 0.0071 0.0041 0.0116 ( 2421 PWs) bands (ev): -14.3299 -14.3299 -14.3299 -14.3299 -13.2949 -13.2949 -13.2949 -13.2949 -13.2918 -13.2918 -4.6031 -4.6031 3.4596 3.4596 5.4589 5.4589 6.2979 6.2979 6.3029 6.3029 10.9415 10.9415 11.7863 11.7863 11.7944 11.7944 12.9191 12.9191 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -14.3299 -14.3299 -14.3299 -14.3299 -13.2949 -13.2949 -13.2949 -13.2949 -13.2918 -13.2918 -4.6042 -4.6042 3.4672 3.4672 5.4563 5.4563 6.2986 6.2986 6.2986 6.2986 10.9477 10.9477 11.7987 11.7987 11.7987 11.7987 12.9203 12.9203 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -14.3299 -14.3299 -14.3299 -14.3299 -13.2949 -13.2949 -13.2949 -13.2949 -13.2918 -13.2918 -4.6042 -4.6042 3.4672 3.4672 5.4563 5.4563 6.2986 6.2986 6.2986 6.2986 10.9477 10.9477 11.7987 11.7987 11.7987 11.7987 12.9203 12.9203 k = 0.0114 0.0066 0.0046 ( 2421 PWs) bands (ev): -14.3299 -14.3299 -14.3299 -14.3299 -13.2949 -13.2949 -13.2949 -13.2949 -13.2918 -13.2918 -4.6031 -4.6031 3.4598 3.4598 5.4588 5.4588 6.2987 6.2987 6.3019 6.3019 10.9417 10.9417 11.7905 11.7905 11.7907 11.7907 12.9203 12.9205 k = 0.0227 0.0131 0.0093 ( 2421 PWs) bands (ev): -14.3299 -14.3299 -14.3298 -14.3298 -13.2949 -13.2949 -13.2949 -13.2949 -13.2918 -13.2918 -4.5999 -4.5999 3.4379 3.4379 5.4661 5.4661 6.2991 6.2991 6.3118 6.3118 10.9240 10.9240 11.7661 11.7661 11.7670 11.7670 12.9197 12.9197 k = 0.0341 0.0197 0.0139 ( 2418 PWs) bands (ev): -14.3299 -14.3299 -14.3298 -14.3298 -13.2949 -13.2949 -13.2948 -13.2948 -13.2918 -13.2918 -4.5944 -4.5944 3.4022 3.4022 5.4775 5.4775 6.2998 6.2998 6.3281 6.3281 10.8950 10.8950 11.7267 11.7267 11.7286 11.7286 12.9177 12.9178 k = 0.0455 0.0262 0.0186 ( 2418 PWs) bands (ev): -14.3299 -14.3299 -14.3298 -14.3298 -13.2950 -13.2950 -13.2948 -13.2948 -13.2917 -13.2917 -4.5868 -4.5868 3.3537 3.3537 5.4923 5.4923 6.3008 6.3008 6.3509 6.3509 10.8554 10.8554 11.6737 11.6737 11.6769 11.6769 12.9140 12.9140 k = 0.0568 0.0328 0.0232 ( 2400 PWs) bands (ev): -14.3299 -14.3299 -14.3298 -14.3298 -13.2950 -13.2950 -13.2948 -13.2948 -13.2917 -13.2917 -4.5770 -4.5770 3.2937 3.2937 5.5094 5.5094 6.3020 6.3020 6.3797 6.3797 10.8062 10.8062 11.6088 11.6088 11.6136 11.6136 12.9088 12.9088 k = 0.0682 0.0394 0.0278 ( 2388 PWs) bands (ev): -14.3299 -14.3299 -14.3297 -14.3297 -13.2951 -13.2951 -13.2947 -13.2947 -13.2916 -13.2916 -4.5650 -4.5650 3.2234 3.2234 5.5278 5.5278 6.3036 6.3036 6.4143 6.4143 10.7482 10.7482 11.5339 11.5339 11.5405 11.5405 12.9031 12.9031 k = 0.0795 0.0459 0.0325 ( 2385 PWs) bands (ev): -14.3299 -14.3299 -14.3297 -14.3297 -13.2952 -13.2952 -13.2947 -13.2947 -13.2916 -13.2916 -4.5510 -4.5510 3.1442 3.1442 5.5469 5.5469 6.3055 6.3055 6.4542 6.4542 10.6827 10.6827 11.4508 11.4508 11.4593 11.4593 12.8978 12.8978 k = 0.0909 0.0525 0.0371 ( 2385 PWs) bands (ev): -14.3299 -14.3299 -14.3296 -14.3296 -13.2952 -13.2952 -13.2946 -13.2946 -13.2915 -13.2915 -4.5348 -4.5348 3.0573 3.0573 5.5658 5.5658 6.3078 6.3078 6.4988 6.4988 10.6107 10.6107 11.3609 11.3609 11.3715 11.3715 12.8938 12.8938 k = 0.1023 0.0590 0.0418 ( 2376 PWs) bands (ev): -14.3299 -14.3299 -14.3296 -14.3296 -13.2953 -13.2953 -13.2946 -13.2946 -13.2914 -13.2914 -4.5165 -4.5165 2.9639 2.9639 5.5843 5.5843 6.3104 6.3104 6.5473 6.5473 10.5332 10.5332 11.2658 11.2658 11.2785 11.2785 12.8921 12.8921 k = 0.1136 0.0656 0.0464 ( 2376 PWs) bands (ev): -14.3300 -14.3300 -14.3295 -14.3295 -13.2954 -13.2954 -13.2945 -13.2945 -13.2913 -13.2913 -4.4961 -4.4961 2.8650 2.8650 5.6021 5.6021 6.3135 6.3135 6.5992 6.5992 10.4511 10.4511 11.1666 11.1666 11.1815 11.1815 12.8934 12.8934 k = 0.1250 0.0722 0.0510 ( 2370 PWs) bands (ev): -14.3300 -14.3300 -14.3294 -14.3294 -13.2955 -13.2955 -13.2944 -13.2944 -13.2912 -13.2912 -4.4737 -4.4737 2.7616 2.7616 5.6192 5.6192 6.3169 6.3169 6.6536 6.6536 10.3655 10.3655 11.0645 11.0645 11.0815 11.0815 12.8985 12.8985 k = 0.1364 0.0787 0.0557 ( 2379 PWs) bands (ev): -14.3300 -14.3300 -14.3294 -14.3294 -13.2957 -13.2957 -13.2943 -13.2943 -13.2910 -13.2910 -4.4493 -4.4493 2.6543 2.6543 5.6354 5.6354 6.3209 6.3209 6.7097 6.7097 10.2770 10.2770 10.9602 10.9602 10.9794 10.9794 12.9080 12.9080 k = 0.1477 0.0853 0.0603 ( 2385 PWs) bands (ev): -14.3300 -14.3300 -14.3293 -14.3293 -13.2958 -13.2958 -13.2942 -13.2942 -13.2909 -13.2909 -4.4230 -4.4230 2.5439 2.5439 5.6509 5.6509 6.3253 6.3253 6.7671 6.7671 10.1864 10.1864 10.8546 10.8546 10.8760 10.8760 12.9226 12.9226 k = 0.1591 0.0919 0.0649 ( 2379 PWs) bands (ev): -14.3301 -14.3301 -14.3292 -14.3292 -13.2959 -13.2959 -13.2942 -13.2942 -13.2908 -13.2908 -4.3947 -4.3947 2.4311 2.4311 5.6658 5.6658 6.3303 6.3303 6.8250 6.8250 10.0943 10.0943 10.7482 10.7482 10.7717 10.7717 12.9428 12.9428 k = 0.1705 0.0984 0.0696 ( 2385 PWs) bands (ev): -14.3301 -14.3301 -14.3291 -14.3291 -13.2961 -13.2961 -13.2941 -13.2941 -13.2906 -13.2906 -4.3646 -4.3646 2.3163 2.3163 5.6802 5.6802 6.3358 6.3358 6.8830 6.8830 10.0012 10.0012 10.6417 10.6417 10.6672 10.6672 12.9688 12.9688 k = 0.1818 0.1050 0.0742 ( 2391 PWs) bands (ev): -14.3301 -14.3301 -14.3290 -14.3290 -13.2962 -13.2962 -13.2939 -13.2939 -13.2905 -13.2905 -4.3326 -4.3326 2.2001 2.2001 5.6943 5.6943 6.3418 6.3418 6.9406 6.9406 9.9078 9.9078 10.5355 10.5355 10.5628 10.5628 13.0012 13.0012 k = 0.1932 0.1115 0.0789 ( 2385 PWs) bands (ev): -14.3301 -14.3301 -14.3289 -14.3289 -13.2964 -13.2964 -13.2938 -13.2938 -13.2903 -13.2903 -4.2989 -4.2989 2.0829 2.0829 5.7081 5.7081 6.3485 6.3485 6.9975 6.9975 9.8143 9.8143 10.4300 10.4300 10.4590 10.4590 13.0400 13.0400 k = 0.2045 0.1181 0.0835 ( 2400 PWs) bands (ev): -14.3302 -14.3302 -14.3288 -14.3288 -13.2965 -13.2965 -13.2937 -13.2937 -13.2901 -13.2901 -4.2635 -4.2635 1.9650 1.9650 5.7218 5.7218 6.3557 6.3557 7.0533 7.0533 9.7212 9.7212 10.3255 10.3255 10.3559 10.3559 13.0857 13.0857 k = 0.2159 0.1247 0.0881 ( 2400 PWs) bands (ev): -14.3302 -14.3302 -14.3287 -14.3287 -13.2967 -13.2967 -13.2936 -13.2936 -13.2900 -13.2900 -4.2265 -4.2265 1.8470 1.8470 5.7355 5.7355 6.3636 6.3636 7.1079 7.1079 9.6288 9.6288 10.2223 10.2223 10.2540 10.2540 13.1381 13.1381 k = 0.2273 0.1312 0.0928 ( 2397 PWs) bands (ev): -14.3302 -14.3302 -14.3286 -14.3286 -13.2969 -13.2969 -13.2935 -13.2935 -13.2898 -13.2898 -4.1879 -4.1879 1.7291 1.7291 5.7492 5.7492 6.3721 6.3721 7.1612 7.1612 9.5375 9.5375 10.1207 10.1207 10.1533 10.1533 13.1975 13.1975 k = 0.2386 0.1378 0.0974 ( 2397 PWs) bands (ev): -14.3303 -14.3303 -14.3285 -14.3285 -13.2970 -13.2970 -13.2934 -13.2934 -13.2896 -13.2896 -4.1480 -4.1480 1.6117 1.6117 5.7629 5.7629 6.3812 6.3812 7.2130 7.2130 9.4475 9.4475 10.0210 10.0210 10.0541 10.0541 13.2639 13.2639 k = 0.2500 0.1443 0.1021 ( 2385 PWs) bands (ev): -14.3303 -14.3303 -14.3284 -14.3284 -13.2972 -13.2972 -13.2933 -13.2933 -13.2894 -13.2894 -4.1067 -4.1067 1.4950 1.4950 5.7769 5.7769 6.3909 6.3909 7.2632 7.2632 9.3591 9.3591 9.9233 9.9233 9.9565 9.9565 13.3372 13.3372 k = 0.2614 0.1509 0.1067 ( 2388 PWs) bands (ev): -14.3303 -14.3303 -14.3283 -14.3283 -13.2974 -13.2974 -13.2931 -13.2931 -13.2893 -13.2893 -4.0643 -4.0643 1.3795 1.3795 5.7909 5.7909 6.4013 6.4013 7.3120 7.3120 9.2725 9.2725 9.8280 9.8280 9.8607 9.8607 13.4174 13.4174 k = 0.2727 0.1575 0.1113 ( 2388 PWs) bands (ev): -14.3303 -14.3303 -14.3282 -14.3282 -13.2975 -13.2975 -13.2930 -13.2930 -13.2891 -13.2891 -4.0208 -4.0208 1.2654 1.2654 5.8052 5.8052 6.4122 6.4122 7.3593 7.3593 9.1880 9.1880 9.7351 9.7351 9.7668 9.7668 13.5043 13.5043 k = 0.2841 0.1640 0.1160 ( 2400 PWs) bands (ev): -14.3304 -14.3304 -14.3281 -14.3281 -13.2977 -13.2977 -13.2929 -13.2929 -13.2889 -13.2889 -3.9764 -3.9764 1.1529 1.1529 5.8196 5.8196 6.4237 6.4237 7.4053 7.4053 9.1057 9.1057 9.6448 9.6448 9.6749 9.6749 13.5978 13.5978 k = 0.2955 0.1706 0.1206 ( 2397 PWs) bands (ev): -14.3304 -14.3304 -14.3280 -14.3280 -13.2979 -13.2979 -13.2928 -13.2928 -13.2888 -13.2888 -3.9313 -3.9313 1.0426 1.0426 5.8342 5.8342 6.4357 6.4357 7.4499 7.4499 9.0260 9.0260 9.5574 9.5574 9.5850 9.5850 13.6977 13.6977 k = 0.3068 0.1771 0.1253 ( 2385 PWs) bands (ev): -14.3304 -14.3304 -14.3279 -14.3279 -13.2980 -13.2980 -13.2927 -13.2927 -13.2886 -13.2886 -3.8856 -3.8856 0.9346 0.9346 5.8489 5.8489 6.4481 6.4481 7.4934 7.4934 8.9489 8.9489 9.4730 9.4730 9.4973 9.4973 13.8039 13.8039 k = 0.3182 0.1837 0.1299 ( 2382 PWs) bands (ev): -14.3305 -14.3305 -14.3278 -14.3278 -13.2982 -13.2982 -13.2926 -13.2926 -13.2884 -13.2884 -3.8396 -3.8396 0.8292 0.8292 5.8637 5.8637 6.4610 6.4610 7.5358 7.5358 8.8747 8.8747 9.3918 9.3918 9.4118 9.4118 13.9160 13.9160 k = 0.3295 0.1903 0.1345 ( 2382 PWs) bands (ev): -14.3305 -14.3305 -14.3277 -14.3277 -13.2983 -13.2983 -13.2925 -13.2925 -13.2883 -13.2883 -3.7936 -3.7936 0.7269 0.7269 5.8786 5.8786 6.4741 6.4741 7.5773 7.5773 8.8036 8.8036 9.3140 9.3140 9.3285 9.3285 14.0340 14.0340 k = 0.3409 0.1968 0.1392 ( 2382 PWs) bands (ev): -14.3305 -14.3305 -14.3276 -14.3276 -13.2985 -13.2985 -13.2924 -13.2924 -13.2881 -13.2881 -3.7477 -3.7477 0.6280 0.6280 5.8933 5.8933 6.4875 6.4875 7.6180 7.6180 8.7359 8.7359 9.2397 9.2397 9.2476 9.2476 14.1573 14.1573 k = 0.3523 0.2034 0.1438 ( 2394 PWs) bands (ev): -14.3305 -14.3305 -14.3275 -14.3275 -13.2986 -13.2986 -13.2923 -13.2923 -13.2880 -13.2880 -3.7024 -3.7024 0.5329 0.5329 5.9080 5.9080 6.5010 6.5010 7.6580 7.6580 8.6717 8.6717 9.1691 9.1691 9.1692 9.1692 14.2858 14.2858 k = 0.3636 0.2099 0.1485 ( 2400 PWs) bands (ev): -14.3306 -14.3306 -14.3275 -14.3275 -13.2987 -13.2987 -13.2922 -13.2922 -13.2878 -13.2878 -3.6578 -3.6578 0.4420 0.4420 5.9224 5.9224 6.5145 6.5145 7.6974 7.6974 8.6113 8.6113 9.0930 9.0930 9.1026 9.1026 14.4192 14.4192 k = 0.3750 0.2165 0.1531 ( 2400 PWs) bands (ev): -14.3306 -14.3306 -14.3274 -14.3274 -13.2989 -13.2989 -13.2921 -13.2921 -13.2877 -13.2877 -3.6144 -3.6144 0.3557 0.3557 5.9364 5.9364 6.5278 6.5278 7.7363 7.7363 8.5549 8.5549 9.0193 9.0193 9.0403 9.0403 14.5569 14.5569 k = 0.3864 0.2231 0.1577 ( 2403 PWs) bands (ev): -14.3306 -14.3306 -14.3273 -14.3273 -13.2990 -13.2990 -13.2920 -13.2920 -13.2876 -13.2876 -3.5726 -3.5726 0.2745 0.2745 5.9499 5.9499 6.5408 6.5408 7.7746 7.7746 8.5030 8.5030 8.9483 8.9483 8.9822 8.9822 14.6987 14.6987 k = 0.3977 0.2296 0.1624 ( 2397 PWs) bands (ev): -14.3306 -14.3306 -14.3272 -14.3272 -13.2991 -13.2991 -13.2919 -13.2919 -13.2875 -13.2875 -3.5327 -3.5327 0.1988 0.1988 5.9628 5.9628 6.5533 6.5533 7.8124 7.8124 8.4557 8.4557 8.8798 8.8798 8.9288 8.9288 14.8438 14.8438 k = 0.4091 0.2362 0.1670 ( 2398 PWs) bands (ev): -14.3306 -14.3306 -14.3272 -14.3272 -13.2992 -13.2992 -13.2919 -13.2919 -13.2874 -13.2874 -3.4952 -3.4952 0.1292 0.1292 5.9749 5.9749 6.5653 6.5653 7.8494 7.8494 8.4134 8.4134 8.8142 8.8142 8.8802 8.8802 14.9918 14.9918 k = 0.4205 0.2427 0.1716 ( 2392 PWs) bands (ev): -14.3307 -14.3307 -14.3271 -14.3271 -13.2993 -13.2993 -13.2918 -13.2918 -13.2873 -13.2873 -3.4607 -3.4607 0.0662 0.0662 5.9860 5.9860 6.5764 6.5764 7.8854 7.8854 8.3766 8.3766 8.7515 8.7515 8.8367 8.8367 15.1417 15.1417 k = 0.4318 0.2493 0.1763 ( 2383 PWs) bands (ev): -14.3307 -14.3307 -14.3271 -14.3271 -13.2994 -13.2994 -13.2918 -13.2918 -13.2872 -13.2872 -3.4294 -3.4294 0.0102 0.0102 5.9961 5.9961 6.5864 6.5864 7.9199 7.9199 8.3458 8.3458 8.6921 8.6921 8.7984 8.7984 15.2921 15.2921 k = 0.4432 0.2559 0.1809 ( 2383 PWs) bands (ev): -14.3307 -14.3307 -14.3271 -14.3271 -13.2994 -13.2994 -13.2917 -13.2917 -13.2871 -13.2871 -3.4020 -3.4020 -0.0382 -0.0382 6.0049 6.0049 6.5953 6.5953 7.9522 7.9522 8.3217 8.3217 8.6363 8.6363 8.7655 8.7655 15.4414 15.4414 k = 0.4545 0.2624 0.1856 ( 2386 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2995 -13.2995 -13.2917 -13.2917 -13.2871 -13.2871 -3.3789 -3.3789 -0.0786 -0.0786 6.0123 6.0123 6.6029 6.6029 7.9810 7.9810 8.3048 8.3048 8.5849 8.5849 8.7384 8.7384 15.5864 15.5864 k = 0.4659 0.2690 0.1902 ( 2380 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2995 -13.2995 -13.2917 -13.2917 -13.2871 -13.2871 -3.3604 -3.3604 -0.1105 -0.1105 6.0182 6.0182 6.6090 6.6090 8.0051 8.0051 8.2957 8.2957 8.5392 8.5392 8.7170 8.7170 15.7222 15.7222 k = 0.4773 0.2756 0.1948 ( 2386 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3470 -3.3470 -0.1335 -0.1335 6.0226 6.0226 6.6134 6.6134 8.0230 8.0230 8.2935 8.2935 8.5012 8.5012 8.7017 8.7017 15.8397 15.8397 k = 0.4886 0.2821 0.1995 ( 2386 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3388 -3.3388 -0.1475 -0.1475 6.0252 6.0252 6.6161 6.6161 8.0339 8.0339 8.2956 8.2956 8.4749 8.4749 8.6924 8.6924 15.9238 15.9238 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3361 -3.3361 -0.1522 -0.1522 6.0261 6.0261 6.6170 6.6170 8.0375 8.0375 8.2972 8.2972 8.4652 8.4652 8.6893 8.6893 15.9552 15.9552 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3361 -3.3361 -0.1522 -0.1522 6.0261 6.0261 6.6170 6.6170 8.0375 8.0375 8.2972 8.2972 8.4652 8.4652 8.6893 8.6893 15.9552 15.9552 k = 0.5040 0.2770 0.2107 ( 2387 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3354 -3.3354 -0.1509 -0.1509 6.0175 6.0175 6.6035 6.6035 8.0264 8.0264 8.2593 8.2593 8.5026 8.5026 8.7289 8.7289 15.9403 15.9403 k = 0.5081 0.2654 0.2173 ( 2383 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3334 -3.3334 -0.1472 -0.1472 5.9918 5.9918 6.5654 6.5654 7.9714 7.9714 8.2354 8.2354 8.5543 8.5543 8.8378 8.8378 15.8973 15.8973 k = 0.5121 0.2538 0.2239 ( 2381 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2995 -13.2995 -13.2917 -13.2917 -13.2870 -13.2870 -3.3301 -3.3301 -0.1411 -0.1411 5.9487 5.9487 6.5079 6.5079 7.8703 7.8703 8.2676 8.2676 8.6040 8.6040 8.9871 8.9871 15.8300 15.8300 k = 0.5161 0.2421 0.2305 ( 2387 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2995 -13.2995 -13.2917 -13.2917 -13.2870 -13.2870 -3.3256 -3.3256 -0.1326 -0.1326 5.8880 5.8880 6.4378 6.4378 7.7521 7.7521 8.3320 8.3320 8.6605 8.6605 9.1567 9.1567 15.7429 15.7429 k = 0.5202 0.2305 0.2370 ( 2390 PWs) bands (ev): -14.3306 -14.3306 -14.3270 -14.3270 -13.2995 -13.2995 -13.2918 -13.2918 -13.2869 -13.2869 -3.3198 -3.3198 -0.1216 -0.1216 5.8096 5.8096 6.3614 6.3614 7.6307 7.6307 8.4126 8.4126 8.7274 8.7274 9.3381 9.3381 15.6399 15.6399 k = 0.5242 0.2188 0.2436 ( 2390 PWs) bands (ev): -14.3306 -14.3306 -14.3271 -14.3271 -13.2994 -13.2994 -13.2918 -13.2918 -13.2869 -13.2869 -3.3127 -3.3127 -0.1082 -0.1082 5.7148 5.7148 6.2831 6.2831 7.5107 7.5107 8.5021 8.5021 8.8055 8.8055 9.5278 9.5278 15.5241 15.5241 k = 0.5282 0.2072 0.2502 ( 2392 PWs) bands (ev): -14.3306 -14.3306 -14.3271 -14.3271 -13.2994 -13.2994 -13.2919 -13.2919 -13.2869 -13.2869 -3.3045 -3.3045 -0.0925 -0.0925 5.6054 5.6054 6.2057 6.2057 7.3935 7.3935 8.5966 8.5966 8.8941 8.8941 9.7238 9.7238 15.3980 15.3980 k = 0.5323 0.1956 0.2568 ( 2392 PWs) bands (ev): -14.3306 -14.3306 -14.3271 -14.3271 -13.2993 -13.2993 -13.2920 -13.2920 -13.2868 -13.2868 -3.2951 -3.2951 -0.0744 -0.0744 5.4840 5.4840 6.1301 6.1301 7.2799 7.2799 8.6942 8.6942 8.9921 8.9921 9.9248 9.9248 15.2639 15.2639 k = 0.5363 0.1839 0.2634 ( 2386 PWs) bands (ev): -14.3305 -14.3305 -14.3271 -14.3271 -13.2993 -13.2993 -13.2921 -13.2921 -13.2868 -13.2868 -3.2846 -3.2846 -0.0540 -0.0540 5.3536 5.3536 6.0566 6.0566 7.1698 7.1698 8.7937 8.7937 9.0979 9.0979 10.1296 10.1296 15.1237 15.1237 k = 0.5403 0.1723 0.2700 ( 2384 PWs) bands (ev): -14.3305 -14.3305 -14.3272 -14.3272 -13.2992 -13.2992 -13.2922 -13.2922 -13.2867 -13.2867 -3.2731 -3.2731 -0.0314 -0.0314 5.2169 5.2169 5.9849 5.9849 7.0633 7.0633 8.8947 8.8947 9.2101 9.2101 10.3373 10.3373 14.9792 14.9792 k = 0.5444 0.1606 0.2766 ( 2382 PWs) bands (ev): -14.3304 -14.3304 -14.3272 -14.3272 -13.2992 -13.2992 -13.2923 -13.2923 -13.2867 -13.2867 -3.2606 -3.2606 -0.0065 -0.0065 5.0760 5.0760 5.9147 5.9147 6.9603 6.9603 8.9972 8.9972 9.3271 9.3271 10.5471 10.5471 14.8318 14.8318 k = 0.5484 0.1490 0.2831 ( 2380 PWs) bands (ev): -14.3304 -14.3304 -14.3273 -14.3273 -13.2991 -13.2991 -13.2924 -13.2924 -13.2866 -13.2866 -3.2473 -3.2473 0.0205 0.0205 4.9330 4.9330 5.8459 5.8459 6.8607 6.8607 9.1011 9.1011 9.4476 9.4476 10.7581 10.7581 14.6829 14.6829 k = 0.5524 0.1374 0.2897 ( 2380 PWs) bands (ev): -14.3303 -14.3303 -14.3273 -14.3273 -13.2991 -13.2991 -13.2926 -13.2926 -13.2866 -13.2866 -3.2332 -3.2332 0.0496 0.0496 4.7892 4.7892 5.7783 5.7783 6.7643 6.7643 9.2061 9.2061 9.5706 9.5706 10.9694 10.9694 14.5336 14.5336 k = 0.5565 0.1257 0.2963 ( 2373 PWs) bands (ev): -14.3303 -14.3303 -14.3273 -14.3273 -13.2990 -13.2990 -13.2927 -13.2927 -13.2865 -13.2865 -3.2183 -3.2183 0.0807 0.0807 4.6459 4.6459 5.7120 5.7120 6.6711 6.6711 9.3122 9.3122 9.6953 9.6953 11.1802 11.1802 14.3847 14.3847 k = 0.5605 0.1141 0.3029 ( 2371 PWs) bands (ev): -14.3302 -14.3302 -14.3274 -14.3274 -13.2990 -13.2990 -13.2928 -13.2928 -13.2864 -13.2864 -3.2029 -3.2029 0.1137 0.1137 4.5041 4.5041 5.6471 5.6471 6.5810 6.5810 9.4190 9.4190 9.8208 9.8208 11.3894 11.3894 14.2369 14.2369 k = 0.5645 0.1024 0.3095 ( 2374 PWs) bands (ev): -14.3302 -14.3302 -14.3274 -14.3274 -13.2989 -13.2989 -13.2929 -13.2929 -13.2863 -13.2863 -3.1870 -3.1870 0.1485 0.1485 4.3646 4.3646 5.5835 5.5835 6.4938 6.4938 9.5264 9.5264 9.9465 9.9465 11.5962 11.5962 14.0909 14.0909 k = 0.5685 0.0908 0.3161 ( 2378 PWs) bands (ev): -14.3301 -14.3301 -14.3275 -14.3275 -13.2989 -13.2989 -13.2930 -13.2930 -13.2863 -13.2863 -3.1708 -3.1708 0.1850 0.1850 4.2282 4.2282 5.5214 5.5214 6.4095 6.4095 9.6339 9.6339 10.0719 10.0719 11.7993 11.7993 13.9473 13.9473 k = 0.5726 0.0792 0.3226 ( 2378 PWs) bands (ev): -14.3301 -14.3301 -14.3275 -14.3275 -13.2989 -13.2989 -13.2931 -13.2931 -13.2862 -13.2862 -3.1544 -3.1544 0.2230 0.2230 4.0955 4.0955 5.4608 5.4608 6.3281 6.3281 9.7413 9.7413 10.1961 10.1961 11.9976 11.9976 13.8065 13.8065 k = 0.5766 0.0675 0.3292 ( 2378 PWs) bands (ev): -14.3300 -14.3300 -14.3276 -14.3276 -13.2989 -13.2989 -13.2932 -13.2932 -13.2861 -13.2861 -3.1379 -3.1379 0.2624 0.2624 3.9672 3.9672 5.4019 5.4019 6.2494 6.2494 9.8481 9.8481 10.3188 10.3188 12.1897 12.1897 13.6691 13.6691 k = 0.5806 0.0559 0.3358 ( 2382 PWs) bands (ev): -14.3300 -14.3300 -14.3276 -14.3276 -13.2989 -13.2989 -13.2933 -13.2933 -13.2860 -13.2860 -3.1214 -3.1214 0.3030 0.3030 3.8439 3.8439 5.3447 5.3447 6.1734 6.1734 9.9541 9.9541 10.4393 10.4393 12.3742 12.3742 13.5357 13.5357 k = 0.5847 0.0442 0.3424 ( 2374 PWs) bands (ev): -14.3299 -14.3299 -14.3277 -14.3277 -13.2989 -13.2989 -13.2934 -13.2934 -13.2859 -13.2859 -3.1053 -3.1053 0.3446 0.3446 3.7261 3.7261 5.2894 5.2894 6.1001 6.1001 10.0589 10.0589 10.5569 10.5569 12.5491 12.5491 13.4072 13.4072 k = 0.5887 0.0326 0.3490 ( 2377 PWs) bands (ev): -14.3299 -14.3299 -14.3277 -14.3277 -13.2990 -13.2990 -13.2935 -13.2935 -13.2857 -13.2857 -3.0895 -3.0895 0.3870 0.3870 3.6145 3.6145 5.2359 5.2359 6.0295 6.0295 10.1620 10.1620 10.6711 10.6711 12.7116 12.7116 13.2855 13.2855 k = 0.5927 0.0210 0.3556 ( 2375 PWs) bands (ev): -14.3299 -14.3299 -14.3277 -14.3277 -13.2990 -13.2990 -13.2935 -13.2935 -13.2856 -13.2856 -3.0744 -3.0744 0.4298 0.4298 3.5095 3.5095 5.1844 5.1844 5.9615 5.9615 10.2632 10.2632 10.7810 10.7810 12.8540 12.8540 13.1776 13.1776 k = 0.5968 0.0093 0.3622 ( 2376 PWs) bands (ev): -14.3298 -14.3298 -14.3277 -14.3277 -13.2991 -13.2991 -13.2936 -13.2936 -13.2855 -13.2855 -3.0601 -3.0601 0.4728 0.4728 3.4118 3.4118 5.1350 5.1350 5.8961 5.8961 10.3619 10.3619 10.8861 10.8861 12.9340 12.9340 13.1254 13.1254 k = 0.6008-0.0023 0.3687 ( 2375 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2991 -13.2991 -13.2936 -13.2936 -13.2854 -13.2854 -3.0468 -3.0468 0.5156 0.5156 3.3219 3.3219 5.0876 5.0876 5.8332 5.8332 10.4579 10.4579 10.9855 10.9855 12.8834 12.8834 13.1967 13.1967 k = 0.6048-0.0140 0.3753 ( 2373 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2992 -13.2992 -13.2937 -13.2937 -13.2853 -13.2853 -3.0347 -3.0347 0.5580 0.5580 3.2406 3.2406 5.0424 5.0424 5.7729 5.7729 10.5506 10.5506 11.0784 11.0784 12.7911 12.7911 13.3026 13.3026 k = 0.6089-0.0256 0.3819 ( 2372 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2993 -13.2993 -13.2937 -13.2937 -13.2852 -13.2852 -3.0241 -3.0241 0.5996 0.5996 3.1683 3.1683 4.9993 4.9993 5.7151 5.7151 10.6397 10.6397 11.1640 11.1640 12.6968 12.6968 13.4039 13.4039 k = 0.6129-0.0372 0.3885 ( 2368 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2994 -13.2994 -13.2937 -13.2937 -13.2851 -13.2851 -3.0151 -3.0151 0.6400 0.6400 3.1056 3.1056 4.9584 4.9584 5.6599 5.6599 10.7246 10.7246 11.2416 11.2416 12.6075 12.6075 13.4942 13.4942 k = 0.6169-0.0489 0.3951 ( 2366 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2995 -13.2995 -13.2938 -13.2938 -13.2850 -13.2850 -3.0079 -3.0079 0.6789 0.6789 3.0532 3.0532 4.9198 4.9198 5.6072 5.6072 10.8048 10.8048 11.3101 11.3101 12.5256 12.5256 13.5719 13.5719 k = 0.6210-0.0605 0.4017 ( 2370 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2849 -13.2849 -3.0028 -3.0028 0.7159 0.7159 3.0115 3.0115 4.8834 4.8834 5.5570 5.5570 10.8796 10.8796 11.3689 11.3689 12.4530 12.4530 13.6363 13.6363 k = 0.6250-0.0722 0.4082 ( 2364 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9998 -2.9998 0.7509 0.7509 2.9810 2.9810 4.8494 4.8494 5.5093 5.5093 10.9481 10.9481 11.4175 11.4175 12.3910 12.3910 13.6869 13.6869 k = 0.6250-0.0722 0.4082 ( 2364 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9998 -2.9998 0.7509 0.7509 2.9810 2.9810 4.8494 4.8494 5.5093 5.5093 10.9481 10.9481 11.4175 11.4175 12.3910 12.3910 13.6869 13.6869 k = 0.6181-0.0682 0.4196 ( 2373 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9995 -2.9995 0.7512 0.7512 2.9821 2.9821 4.8211 4.8211 5.5396 5.5396 10.9086 10.9086 11.4473 11.4473 12.4044 12.4044 13.6844 13.6844 k = 0.6111-0.0642 0.4309 ( 2368 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9986 -2.9986 0.7524 0.7524 2.9853 2.9853 4.7484 4.7484 5.6188 5.6188 10.8118 10.8118 11.5154 11.5154 12.4442 12.4442 13.6770 13.6770 k = 0.6042-0.0601 0.4423 ( 2368 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9971 -2.9971 0.7543 0.7543 2.9907 2.9907 4.6512 4.6512 5.7265 5.7265 10.6867 10.6867 11.5941 11.5941 12.5091 12.5091 13.6646 13.6646 k = 0.5972-0.0561 0.4536 ( 2370 PWs) bands (ev): -14.3297 -14.3297 -14.3278 -14.3278 -13.2996 -13.2996 -13.2937 -13.2937 -13.2848 -13.2848 -2.9950 -2.9950 0.7568 0.7568 2.9981 2.9981 4.5429 4.5429 5.8496 5.8496 10.5482 10.5482 11.6712 11.6712 12.5961 12.5961 13.6471 13.6471 k = 0.5903-0.0521 0.4649 ( 2370 PWs) bands (ev): -14.3297 -14.3297 -14.3278 -14.3278 -13.2996 -13.2996 -13.2937 -13.2937 -13.2849 -13.2849 -2.9923 -2.9923 0.7600 0.7600 3.0077 3.0077 4.4305 4.4305 5.9808 5.9808 10.4031 10.4031 11.7438 11.7438 12.7013 12.7013 13.6244 13.6244 k = 0.5833-0.0481 0.4763 ( 2364 PWs) bands (ev): -14.3297 -14.3297 -14.3279 -14.3279 -13.2996 -13.2996 -13.2937 -13.2937 -13.2849 -13.2849 -2.9892 -2.9892 0.7637 0.7637 3.0194 3.0194 4.3176 4.3176 6.1163 6.1163 10.2551 10.2551 11.8127 11.8127 12.8200 12.8200 13.5963 13.5963 k = 0.5764-0.0441 0.4876 ( 2372 PWs) bands (ev): -14.3297 -14.3297 -14.3279 -14.3279 -13.2996 -13.2996 -13.2937 -13.2937 -13.2849 -13.2849 -2.9857 -2.9857 0.7678 0.7678 3.0331 3.0331 4.2065 4.2065 6.2535 6.2535 10.1066 10.1066 11.8796 11.8796 12.9476 12.9476 13.5628 13.5628 k = 0.5694-0.0401 0.4990 ( 2371 PWs) bands (ev): -14.3297 -14.3297 -14.3279 -14.3279 -13.2996 -13.2996 -13.2937 -13.2937 -13.2850 -13.2850 -2.9818 -2.9818 0.7722 0.7722 3.0488 3.0488 4.0987 4.0987 6.3907 6.3907 9.9593 9.9593 11.9464 11.9464 13.0800 13.0800 13.5238 13.5238 k = 0.5625-0.0361 0.5103 ( 2371 PWs) bands (ev): -14.3296 -14.3296 -14.3279 -14.3279 -13.2995 -13.2995 -13.2936 -13.2936 -13.2850 -13.2850 -2.9777 -2.9777 0.7768 0.7768 3.0665 3.0665 3.9952 3.9952 6.5264 6.5264 9.8148 9.8148 12.0147 12.0147 13.2131 13.2131 13.4803 13.4803 k = 0.5556-0.0321 0.5217 ( 2374 PWs) bands (ev): -14.3296 -14.3296 -14.3279 -14.3279 -13.2995 -13.2995 -13.2936 -13.2936 -13.2850 -13.2850 -2.9734 -2.9734 0.7813 0.7813 3.0859 3.0859 3.8968 3.8968 6.6591 6.6591 9.6745 9.6745 12.0855 12.0855 13.3357 13.3357 13.4406 13.4406 k = 0.5486-0.0281 0.5330 ( 2377 PWs) bands (ev): -14.3296 -14.3296 -14.3279 -14.3279 -13.2995 -13.2995 -13.2936 -13.2936 -13.2851 -13.2851 -2.9691 -2.9691 0.7858 0.7858 3.1071 3.1071 3.8045 3.8045 6.7869 6.7869 9.5402 9.5402 12.1595 12.1595 13.3523 13.3523 13.4979 13.4979 k = 0.5417-0.0241 0.5443 ( 2379 PWs) bands (ev): -14.3296 -14.3296 -14.3280 -14.3280 -13.2995 -13.2995 -13.2936 -13.2936 -13.2851 -13.2851 -2.9649 -2.9649 0.7900 0.7900 3.1298 3.1298 3.7188 3.7188 6.9080 6.9080 9.4137 9.4137 12.2369 12.2369 13.2954 13.2954 13.6181 13.6181 k = 0.5347-0.0200 0.5557 ( 2372 PWs) bands (ev): -14.3296 -14.3296 -14.3280 -14.3280 -13.2995 -13.2995 -13.2936 -13.2936 -13.2851 -13.2851 -2.9609 -2.9609 0.7937 0.7937 3.1536 3.1536 3.6407 3.6407 7.0199 7.0199 9.2975 9.2975 12.3177 12.3177 13.2282 13.2282 13.7368 13.7368 k = 0.5278-0.0160 0.5670 ( 2370 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2995 -13.2995 -13.2935 -13.2935 -13.2852 -13.2852 -2.9572 -2.9572 0.7969 0.7969 3.1780 3.1780 3.5712 3.5712 7.1195 7.1195 9.1945 9.1945 12.4012 12.4012 13.1555 13.1555 13.8485 13.8485 k = 0.5208-0.0120 0.5784 ( 2368 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9541 -2.9541 0.7994 0.7994 3.2020 3.2020 3.5117 3.5117 7.2031 7.2031 9.1083 9.1083 12.4860 12.4860 13.0796 13.0796 13.9513 13.9513 k = 0.5139-0.0080 0.5897 ( 2368 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9517 -2.9517 0.8011 0.8011 3.2236 3.2236 3.4645 3.4645 7.2668 7.2668 9.0428 9.0428 12.5689 12.5689 13.0038 13.0038 14.0431 14.0431 k = 0.5069-0.0040 0.6010 ( 2366 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9501 -2.9501 0.8022 0.8022 3.2392 3.2392 3.4333 3.4333 7.3066 7.3066 9.0019 9.0019 12.6410 12.6410 12.9366 12.9366 14.1191 14.1191 k = 0.5000-0.0000 0.6124 ( 2352 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9495 -2.9495 0.8025 0.8025 3.2448 3.2448 3.4225 3.4225 7.3201 7.3201 8.9881 8.9881 12.6748 12.6748 12.9046 12.9046 14.1559 14.1559 k = 0.5000-0.0000 0.6124 ( 2352 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9495 -2.9495 0.8025 0.8025 3.2448 3.2448 3.4225 3.4225 7.3201 7.3201 8.9881 8.9881 12.6748 12.6748 12.9046 12.9046 14.1559 14.1559 k = 0.5000 0.0080 0.6010 ( 2368 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9503 -2.9503 0.7994 0.7994 3.2495 3.2495 3.4272 3.4272 7.3195 7.3195 8.9866 8.9866 12.6742 12.6742 12.9048 12.9048 14.1497 14.1497 k = 0.5000 0.0160 0.5897 ( 2370 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9528 -2.9528 0.7901 0.7901 3.2632 3.2632 3.4414 3.4414 7.3178 7.3178 8.9822 8.9822 12.6721 12.6721 12.9052 12.9052 14.1315 14.1315 k = 0.5000 0.0241 0.5784 ( 2374 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2852 -13.2852 -2.9570 -2.9570 0.7749 0.7749 3.2857 3.2857 3.4651 3.4651 7.3150 7.3150 8.9749 8.9749 12.6675 12.6675 12.9049 12.9049 14.1028 14.1028 k = 0.5000 0.0321 0.5670 ( 2372 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2994 -13.2994 -13.2935 -13.2935 -13.2853 -13.2853 -2.9627 -2.9627 0.7542 0.7542 3.3162 3.3162 3.4985 3.4985 7.3110 7.3110 8.9648 8.9648 12.6587 12.6587 12.9028 12.9028 14.0660 14.0660 k = 0.5000 0.0401 0.5557 ( 2374 PWs) bands (ev): -14.3295 -14.3295 -14.3280 -14.3280 -13.2993 -13.2993 -13.2935 -13.2935 -13.2853 -13.2853 -2.9700 -2.9700 0.7287 0.7287 3.3540 3.3540 3.5416 3.5416 7.3061 7.3061 8.9521 8.9521 12.6431 12.6431 12.8971 12.8971 14.0247 14.0247 k = 0.5000 0.0481 0.5443 ( 2374 PWs) bands (ev): -14.3296 -14.3296 -14.3280 -14.3280 -13.2993 -13.2993 -13.2935 -13.2935 -13.2854 -13.2854 -2.9788 -2.9788 0.6989 0.6989 3.3985 3.3985 3.5944 3.5944 7.3003 7.3003 8.9370 8.9370 12.6174 12.6174 12.8860 12.8860 13.9828 13.9828 k = 0.5000 0.0561 0.5330 ( 2380 PWs) bands (ev): -14.3296 -14.3296 -14.3279 -14.3279 -13.2992 -13.2992 -13.2935 -13.2935 -13.2854 -13.2854 -2.9889 -2.9889 0.6655 0.6655 3.4491 3.4491 3.6567 3.6567 7.2936 7.2936 8.9196 8.9196 12.5776 12.5776 12.8670 12.8670 13.9444 13.9444 k = 0.5000 0.0642 0.5217 ( 2380 PWs) bands (ev): -14.3296 -14.3296 -14.3279 -14.3279 -13.2992 -13.2992 -13.2935 -13.2935 -13.2855 -13.2855 -3.0002 -3.0002 0.6292 0.6292 3.5053 3.5053 3.7279 3.7279 7.2862 7.2862 8.9003 8.9003 12.5203 12.5203 12.8378 12.8378 13.9130 13.9130 k = 0.5000 0.0722 0.5103 ( 2386 PWs) bands (ev): -14.3296 -14.3296 -14.3279 -14.3279 -13.2991 -13.2991 -13.2935 -13.2935 -13.2855 -13.2855 -3.0127 -3.0127 0.5905 0.5905 3.5670 3.5670 3.8075 3.8075 7.2783 7.2783 8.8791 8.8791 12.4428 12.4428 12.7960 12.7960 13.8909 13.8909 k = 0.5000 0.0802 0.4990 ( 2382 PWs) bands (ev): -14.3297 -14.3297 -14.3279 -14.3279 -13.2991 -13.2991 -13.2935 -13.2935 -13.2856 -13.2856 -3.0263 -3.0263 0.5502 0.5502 3.6340 3.6340 3.8948 3.8948 7.2700 7.2700 8.8565 8.8565 12.3446 12.3446 12.7390 12.7390 13.8798 13.8798 k = 0.5000 0.0882 0.4876 ( 2378 PWs) bands (ev): -14.3297 -14.3297 -14.3278 -14.3278 -13.2990 -13.2990 -13.2935 -13.2935 -13.2857 -13.2857 -3.0407 -3.0407 0.5087 0.5087 3.7063 3.7063 3.9892 3.9892 7.2615 7.2615 8.8325 8.8325 12.2269 12.2269 12.6650 12.6650 13.8812 13.8812 k = 0.5000 0.0962 0.4763 ( 2384 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2990 -13.2990 -13.2934 -13.2934 -13.2857 -13.2857 -3.0558 -3.0558 0.4665 0.4665 3.7836 3.7836 4.0898 4.0898 7.2530 7.2530 8.8075 8.8075 12.0922 12.0922 12.5734 12.5734 13.8961 13.8961 k = 0.5000 0.1042 0.4649 ( 2384 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2990 -13.2990 -13.2934 -13.2934 -13.2858 -13.2858 -3.0716 -3.0716 0.4240 0.4240 3.8660 3.8660 4.1961 4.1961 7.2446 7.2446 8.7818 8.7818 11.9432 11.9432 12.4648 12.4648 13.9246 13.9246 k = 0.5000 0.1123 0.4536 ( 2382 PWs) bands (ev): -14.3298 -14.3298 -14.3277 -14.3277 -13.2989 -13.2989 -13.2934 -13.2934 -13.2859 -13.2859 -3.0879 -3.0879 0.3816 0.3816 3.9533 3.9533 4.3076 4.3076 7.2366 7.2366 8.7555 8.7555 11.7825 11.7825 12.3406 12.3406 13.9662 13.9662 k = 0.5000 0.1203 0.4423 ( 2384 PWs) bands (ev): -14.3299 -14.3299 -14.3277 -14.3277 -13.2989 -13.2989 -13.2933 -13.2933 -13.2860 -13.2860 -3.1045 -3.1045 0.3397 0.3397 4.0453 4.0453 4.4235 4.4235 7.2293 7.2293 8.7288 8.7288 11.6126 11.6126 12.2030 12.2030 14.0195 14.0195 k = 0.5000 0.1283 0.4309 ( 2388 PWs) bands (ev): -14.3299 -14.3299 -14.3276 -14.3276 -13.2989 -13.2989 -13.2932 -13.2932 -13.2861 -13.2861 -3.1213 -3.1213 0.2984 0.2984 4.1418 4.1418 4.5434 4.5434 7.2230 7.2230 8.7021 8.7021 11.4356 11.4356 12.0538 12.0538 14.0832 14.0832 k = 0.5000 0.1363 0.4196 ( 2386 PWs) bands (ev): -14.3300 -14.3300 -14.3276 -14.3276 -13.2989 -13.2989 -13.2932 -13.2932 -13.2861 -13.2861 -3.1382 -3.1382 0.2582 0.2582 4.2427 4.2427 4.6668 4.6668 7.2179 7.2179 8.6753 8.6753 11.2531 11.2531 11.8951 11.8951 14.1562 14.1562 k = 0.5000 0.1443 0.4082 ( 2392 PWs) bands (ev): -14.3301 -14.3301 -14.3275 -14.3275 -13.2989 -13.2989 -13.2931 -13.2931 -13.2862 -13.2862 -3.1550 -3.1550 0.2192 0.2192 4.3476 4.3476 4.7931 4.7931 7.2144 7.2144 8.6488 8.6488 11.0667 11.0667 11.7285 11.7285 14.2372 14.2372 k = 0.5000 0.1524 0.3969 ( 2386 PWs) bands (ev): -14.3301 -14.3301 -14.3275 -14.3275 -13.2989 -13.2989 -13.2930 -13.2930 -13.2863 -13.2863 -3.1717 -3.1717 0.1815 0.1815 4.4563 4.4563 4.9218 4.9218 7.2131 7.2131 8.6227 8.6227 10.8775 10.8775 11.5554 11.5554 14.3253 14.3253 k = 0.5000 0.1604 0.3856 ( 2388 PWs) bands (ev): -14.3302 -14.3302 -14.3274 -14.3274 -13.2989 -13.2989 -13.2929 -13.2929 -13.2864 -13.2864 -3.1880 -3.1880 0.1453 0.1453 4.5684 4.5684 5.0523 5.0523 7.2144 7.2144 8.5971 8.5971 10.6866 10.6866 11.3771 11.3771 14.4196 14.4196 k = 0.5000 0.1684 0.3742 ( 2390 PWs) bands (ev): -14.3302 -14.3302 -14.3274 -14.3274 -13.2990 -13.2990 -13.2928 -13.2928 -13.2865 -13.2865 -3.2039 -3.2039 0.1109 0.1109 4.6836 4.6836 5.1839 5.1839 7.2189 7.2189 8.5721 8.5721 10.4951 10.4951 11.1947 11.1947 14.5194 14.5194 k = 0.5000 0.1764 0.3629 ( 2386 PWs) bands (ev): -14.3303 -14.3303 -14.3273 -14.3273 -13.2990 -13.2990 -13.2927 -13.2927 -13.2865 -13.2865 -3.2193 -3.2193 0.0782 0.0782 4.8013 4.8013 5.3158 5.3158 7.2273 7.2273 8.5477 8.5477 10.3038 10.3038 11.0092 11.0092 14.6239 14.6239 k = 0.5000 0.1844 0.3515 ( 2384 PWs) bands (ev): -14.3303 -14.3303 -14.3273 -14.3273 -13.2991 -13.2991 -13.2925 -13.2925 -13.2866 -13.2866 -3.2341 -3.2341 0.0474 0.0474 4.9210 4.9210 5.4473 5.4473 7.2406 7.2406 8.5241 8.5241 10.1137 10.1137 10.8213 10.8213 14.7327 14.7327 k = 0.5000 0.1925 0.3402 ( 2392 PWs) bands (ev): -14.3304 -14.3304 -14.3273 -14.3273 -13.2991 -13.2991 -13.2924 -13.2924 -13.2866 -13.2866 -3.2482 -3.2482 0.0186 0.0186 5.0420 5.0420 5.5772 5.5772 7.2598 7.2598 8.5011 8.5011 9.9255 9.9255 10.6319 10.6319 14.8449 14.8449 k = 0.5000 0.2005 0.3289 ( 2388 PWs) bands (ev): -14.3304 -14.3304 -14.3272 -14.3272 -13.2992 -13.2992 -13.2923 -13.2923 -13.2867 -13.2867 -3.2614 -3.2614 -0.0081 -0.0081 5.1634 5.1634 5.7046 5.7046 7.2862 7.2862 8.4788 8.4788 9.7404 9.7404 10.4416 10.4416 14.9598 14.9598 k = 0.5000 0.2085 0.3175 ( 2382 PWs) bands (ev): -14.3305 -14.3305 -14.3272 -14.3272 -13.2992 -13.2992 -13.2922 -13.2922 -13.2868 -13.2868 -3.2738 -3.2738 -0.0327 -0.0327 5.2842 5.2842 5.8281 5.8281 7.3212 7.3212 8.4568 8.4568 9.5596 9.5596 10.2510 10.2510 15.0768 15.0768 k = 0.5000 0.2165 0.3062 ( 2384 PWs) bands (ev): -14.3305 -14.3305 -14.3271 -14.3271 -13.2993 -13.2993 -13.2921 -13.2921 -13.2868 -13.2868 -3.2852 -3.2852 -0.0551 -0.0551 5.4029 5.4029 5.9467 5.9467 7.3662 7.3662 8.4350 8.4350 9.3844 9.3844 10.0610 10.0610 15.1948 15.1948 k = 0.5000 0.2245 0.2948 ( 2388 PWs) bands (ev): -14.3306 -14.3306 -14.3271 -14.3271 -13.2993 -13.2993 -13.2920 -13.2920 -13.2868 -13.2868 -3.2955 -3.2955 -0.0753 -0.0753 5.5177 5.5177 6.0591 6.0591 7.4227 7.4227 8.4125 8.4125 9.2168 9.2168 9.8721 9.8721 15.3127 15.3127 k = 0.5000 0.2325 0.2835 ( 2384 PWs) bands (ev): -14.3306 -14.3306 -14.3271 -14.3271 -13.2994 -13.2994 -13.2919 -13.2919 -13.2869 -13.2869 -3.3048 -3.3048 -0.0932 -0.0932 5.6265 5.6265 6.1648 6.1648 7.4918 7.4918 8.3886 8.3886 9.0593 9.0593 9.6850 9.6850 15.4292 15.4292 k = 0.5000 0.2406 0.2722 ( 2382 PWs) bands (ev): -14.3306 -14.3306 -14.3271 -14.3271 -13.2994 -13.2994 -13.2918 -13.2918 -13.2869 -13.2869 -3.3130 -3.3130 -0.1087 -0.1087 5.7267 5.7267 6.2631 6.2631 7.5736 7.5736 8.3615 8.3615 8.9158 8.9158 9.5008 9.5008 15.5422 15.5422 k = 0.5000 0.2486 0.2608 ( 2390 PWs) bands (ev): -14.3306 -14.3306 -14.3270 -14.3270 -13.2995 -13.2995 -13.2918 -13.2918 -13.2869 -13.2869 -3.3199 -3.3199 -0.1220 -0.1220 5.8156 5.8156 6.3539 6.3539 7.6676 7.6676 8.3296 8.3296 8.7908 8.7908 9.3206 9.3206 15.6493 15.6493 k = 0.5000 0.2566 0.2495 ( 2388 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2995 -13.2995 -13.2917 -13.2917 -13.2870 -13.2870 -3.3257 -3.3257 -0.1328 -0.1328 5.8906 5.8906 6.4364 6.4364 7.7712 7.7712 8.2919 8.2919 8.6894 8.6894 9.1465 9.1465 15.7472 15.7472 k = 0.5000 0.2646 0.2381 ( 2380 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2995 -13.2995 -13.2917 -13.2917 -13.2870 -13.2870 -3.3302 -3.3302 -0.1413 -0.1413 5.9498 5.9498 6.5083 6.5083 7.8784 7.8784 8.2535 8.2535 8.6130 8.6130 8.9820 8.9820 15.8318 15.8318 k = 0.5000 0.2726 0.2268 ( 2382 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3335 -3.3335 -0.1473 -0.1473 5.9923 5.9923 6.5659 6.5659 7.9735 7.9735 8.2329 8.2329 8.5555 8.5555 8.8358 8.8358 15.8980 15.8980 k = 0.5000 0.2807 0.2155 ( 2388 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3354 -3.3354 -0.1509 -0.1509 6.0176 6.0176 6.6037 6.6037 8.0266 8.0266 8.2595 8.2595 8.5023 8.5023 8.7284 8.7284 15.9405 15.9405 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3361 -3.3361 -0.1522 -0.1522 6.0261 6.0261 6.6170 6.6170 8.0375 8.0375 8.2972 8.2972 8.4652 8.4652 8.6893 8.6893 15.9552 15.9552 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3361 -3.3361 -0.1522 -0.1522 6.0261 6.0261 6.6170 6.6170 8.0375 8.0375 8.2972 8.2972 8.4652 8.4652 8.6893 8.6893 15.9552 15.9552 k = 0.4960 0.2863 0.2173 ( 2387 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3354 -3.3354 -0.1509 -0.1509 6.0175 6.0175 6.6035 6.6035 8.0264 8.0264 8.2593 8.2593 8.5026 8.5026 8.7289 8.7289 15.9403 15.9403 k = 0.4919 0.2840 0.2305 ( 2383 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2996 -13.2996 -13.2916 -13.2916 -13.2870 -13.2870 -3.3334 -3.3334 -0.1472 -0.1472 5.9918 5.9918 6.5654 6.5654 7.9714 7.9714 8.2354 8.2354 8.5543 8.5543 8.8378 8.8378 15.8973 15.8973 k = 0.4879 0.2817 0.2436 ( 2381 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2995 -13.2995 -13.2917 -13.2917 -13.2870 -13.2870 -3.3301 -3.3301 -0.1411 -0.1411 5.9487 5.9487 6.5079 6.5079 7.8703 7.8703 8.2676 8.2676 8.6040 8.6040 8.9871 8.9871 15.8300 15.8300 k = 0.4839 0.2794 0.2568 ( 2387 PWs) bands (ev): -14.3307 -14.3307 -14.3270 -14.3270 -13.2995 -13.2995 -13.2917 -13.2917 -13.2870 -13.2870 -3.3256 -3.3256 -0.1326 -0.1326 5.8880 5.8880 6.4378 6.4378 7.7521 7.7521 8.3320 8.3320 8.6605 8.6605 9.1567 9.1567 15.7429 15.7429 k = 0.4798 0.2770 0.2700 ( 2390 PWs) bands (ev): -14.3306 -14.3306 -14.3270 -14.3270 -13.2995 -13.2995 -13.2918 -13.2918 -13.2869 -13.2869 -3.3198 -3.3198 -0.1216 -0.1216 5.8096 5.8096 6.3614 6.3614 7.6307 7.6307 8.4126 8.4126 8.7274 8.7274 9.3381 9.3381 15.6399 15.6399 k = 0.4758 0.2747 0.2831 ( 2390 PWs) bands (ev): -14.3306 -14.3306 -14.3271 -14.3271 -13.2994 -13.2994 -13.2918 -13.2918 -13.2869 -13.2869 -3.3127 -3.3127 -0.1082 -0.1082 5.7148 5.7148 6.2831 6.2831 7.5107 7.5107 8.5021 8.5021 8.8055 8.8055 9.5278 9.5278 15.5241 15.5241 k = 0.4718 0.2724 0.2963 ( 2392 PWs) bands (ev): -14.3306 -14.3306 -14.3271 -14.3271 -13.2994 -13.2994 -13.2919 -13.2919 -13.2869 -13.2869 -3.3045 -3.3045 -0.0925 -0.0925 5.6054 5.6054 6.2057 6.2057 7.3935 7.3935 8.5966 8.5966 8.8941 8.8941 9.7238 9.7238 15.3980 15.3980 k = 0.4677 0.2701 0.3095 ( 2392 PWs) bands (ev): -14.3306 -14.3306 -14.3271 -14.3271 -13.2993 -13.2993 -13.2920 -13.2920 -13.2868 -13.2868 -3.2951 -3.2951 -0.0744 -0.0744 5.4840 5.4840 6.1301 6.1301 7.2799 7.2799 8.6942 8.6942 8.9921 8.9921 9.9248 9.9248 15.2639 15.2639 k = 0.4637 0.2677 0.3226 ( 2386 PWs) bands (ev): -14.3305 -14.3305 -14.3271 -14.3271 -13.2993 -13.2993 -13.2921 -13.2921 -13.2868 -13.2868 -3.2846 -3.2846 -0.0540 -0.0540 5.3536 5.3536 6.0566 6.0566 7.1698 7.1698 8.7937 8.7937 9.0979 9.0979 10.1296 10.1296 15.1237 15.1237 k = 0.4597 0.2654 0.3358 ( 2384 PWs) bands (ev): -14.3305 -14.3305 -14.3272 -14.3272 -13.2992 -13.2992 -13.2922 -13.2922 -13.2867 -13.2867 -3.2731 -3.2731 -0.0314 -0.0314 5.2169 5.2169 5.9849 5.9849 7.0633 7.0633 8.8947 8.8947 9.2101 9.2101 10.3373 10.3373 14.9792 14.9792 k = 0.4556 0.2631 0.3490 ( 2382 PWs) bands (ev): -14.3304 -14.3304 -14.3272 -14.3272 -13.2992 -13.2992 -13.2923 -13.2923 -13.2867 -13.2867 -3.2606 -3.2606 -0.0065 -0.0065 5.0760 5.0760 5.9147 5.9147 6.9603 6.9603 8.9972 8.9972 9.3271 9.3271 10.5471 10.5471 14.8318 14.8318 k = 0.4516 0.2607 0.3622 ( 2380 PWs) bands (ev): -14.3304 -14.3304 -14.3273 -14.3273 -13.2991 -13.2991 -13.2924 -13.2924 -13.2866 -13.2866 -3.2473 -3.2473 0.0205 0.0205 4.9330 4.9330 5.8459 5.8459 6.8607 6.8607 9.1011 9.1011 9.4476 9.4476 10.7581 10.7581 14.6829 14.6829 k = 0.4476 0.2584 0.3753 ( 2380 PWs) bands (ev): -14.3303 -14.3303 -14.3273 -14.3273 -13.2991 -13.2991 -13.2926 -13.2926 -13.2866 -13.2866 -3.2332 -3.2332 0.0496 0.0496 4.7892 4.7892 5.7783 5.7783 6.7643 6.7643 9.2061 9.2061 9.5706 9.5706 10.9694 10.9694 14.5336 14.5336 k = 0.4435 0.2561 0.3885 ( 2373 PWs) bands (ev): -14.3303 -14.3303 -14.3273 -14.3273 -13.2990 -13.2990 -13.2927 -13.2927 -13.2865 -13.2865 -3.2183 -3.2183 0.0807 0.0807 4.6459 4.6459 5.7120 5.7120 6.6711 6.6711 9.3122 9.3122 9.6953 9.6953 11.1802 11.1802 14.3847 14.3847 k = 0.4395 0.2538 0.4017 ( 2371 PWs) bands (ev): -14.3302 -14.3302 -14.3274 -14.3274 -13.2990 -13.2990 -13.2928 -13.2928 -13.2864 -13.2864 -3.2029 -3.2029 0.1137 0.1137 4.5041 4.5041 5.6471 5.6471 6.5810 6.5810 9.4190 9.4190 9.8208 9.8208 11.3894 11.3894 14.2369 14.2369 k = 0.4355 0.2514 0.4148 ( 2374 PWs) bands (ev): -14.3302 -14.3302 -14.3274 -14.3274 -13.2989 -13.2989 -13.2929 -13.2929 -13.2863 -13.2863 -3.1870 -3.1870 0.1485 0.1485 4.3646 4.3646 5.5835 5.5835 6.4938 6.4938 9.5264 9.5264 9.9465 9.9465 11.5962 11.5962 14.0909 14.0909 k = 0.4315 0.2491 0.4280 ( 2378 PWs) bands (ev): -14.3301 -14.3301 -14.3275 -14.3275 -13.2989 -13.2989 -13.2930 -13.2930 -13.2863 -13.2863 -3.1708 -3.1708 0.1850 0.1850 4.2282 4.2282 5.5214 5.5214 6.4095 6.4095 9.6339 9.6339 10.0719 10.0719 11.7993 11.7993 13.9473 13.9473 k = 0.4274 0.2468 0.4412 ( 2378 PWs) bands (ev): -14.3301 -14.3301 -14.3275 -14.3275 -13.2989 -13.2989 -13.2931 -13.2931 -13.2862 -13.2862 -3.1544 -3.1544 0.2230 0.2230 4.0955 4.0955 5.4608 5.4608 6.3281 6.3281 9.7413 9.7413 10.1961 10.1961 11.9976 11.9976 13.8065 13.8065 k = 0.4234 0.2444 0.4543 ( 2378 PWs) bands (ev): -14.3300 -14.3300 -14.3276 -14.3276 -13.2989 -13.2989 -13.2932 -13.2932 -13.2861 -13.2861 -3.1379 -3.1379 0.2624 0.2624 3.9672 3.9672 5.4019 5.4019 6.2494 6.2494 9.8481 9.8481 10.3188 10.3188 12.1897 12.1897 13.6691 13.6691 k = 0.4194 0.2421 0.4675 ( 2382 PWs) bands (ev): -14.3300 -14.3300 -14.3276 -14.3276 -13.2989 -13.2989 -13.2933 -13.2933 -13.2860 -13.2860 -3.1214 -3.1214 0.3030 0.3030 3.8439 3.8439 5.3447 5.3447 6.1734 6.1734 9.9541 9.9541 10.4393 10.4393 12.3742 12.3742 13.5357 13.5357 k = 0.4153 0.2398 0.4807 ( 2374 PWs) bands (ev): -14.3299 -14.3299 -14.3277 -14.3277 -13.2989 -13.2989 -13.2934 -13.2934 -13.2859 -13.2859 -3.1053 -3.1053 0.3446 0.3446 3.7261 3.7261 5.2894 5.2894 6.1001 6.1001 10.0589 10.0589 10.5569 10.5569 12.5491 12.5491 13.4072 13.4072 k = 0.4113 0.2375 0.4938 ( 2377 PWs) bands (ev): -14.3299 -14.3299 -14.3277 -14.3277 -13.2990 -13.2990 -13.2935 -13.2935 -13.2857 -13.2857 -3.0895 -3.0895 0.3870 0.3870 3.6145 3.6145 5.2359 5.2359 6.0295 6.0295 10.1620 10.1620 10.6711 10.6711 12.7116 12.7116 13.2855 13.2855 k = 0.4073 0.2351 0.5070 ( 2375 PWs) bands (ev): -14.3299 -14.3299 -14.3277 -14.3277 -13.2990 -13.2990 -13.2935 -13.2935 -13.2856 -13.2856 -3.0744 -3.0744 0.4298 0.4298 3.5095 3.5095 5.1844 5.1844 5.9615 5.9615 10.2632 10.2632 10.7810 10.7810 12.8540 12.8540 13.1776 13.1776 k = 0.4032 0.2328 0.5202 ( 2376 PWs) bands (ev): -14.3298 -14.3298 -14.3277 -14.3277 -13.2991 -13.2991 -13.2936 -13.2936 -13.2855 -13.2855 -3.0601 -3.0601 0.4728 0.4728 3.4118 3.4118 5.1350 5.1350 5.8961 5.8961 10.3619 10.3619 10.8861 10.8861 12.9340 12.9340 13.1254 13.1254 k = 0.3992 0.2305 0.5334 ( 2375 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2991 -13.2991 -13.2936 -13.2936 -13.2854 -13.2854 -3.0468 -3.0468 0.5156 0.5156 3.3219 3.3219 5.0876 5.0876 5.8332 5.8332 10.4579 10.4579 10.9855 10.9855 12.8834 12.8834 13.1967 13.1967 k = 0.3952 0.2281 0.5465 ( 2373 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2992 -13.2992 -13.2937 -13.2937 -13.2853 -13.2853 -3.0347 -3.0347 0.5580 0.5580 3.2406 3.2406 5.0424 5.0424 5.7729 5.7729 10.5506 10.5506 11.0784 11.0784 12.7911 12.7911 13.3026 13.3026 k = 0.3911 0.2258 0.5597 ( 2372 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2993 -13.2993 -13.2937 -13.2937 -13.2852 -13.2852 -3.0241 -3.0241 0.5996 0.5996 3.1683 3.1683 4.9993 4.9993 5.7151 5.7151 10.6397 10.6397 11.1640 11.1640 12.6968 12.6968 13.4039 13.4039 k = 0.3871 0.2235 0.5729 ( 2368 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2994 -13.2994 -13.2937 -13.2937 -13.2851 -13.2851 -3.0151 -3.0151 0.6400 0.6400 3.1056 3.1056 4.9584 4.9584 5.6599 5.6599 10.7246 10.7246 11.2416 11.2416 12.6075 12.6075 13.4942 13.4942 k = 0.3831 0.2212 0.5860 ( 2366 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2995 -13.2995 -13.2938 -13.2938 -13.2850 -13.2850 -3.0079 -3.0079 0.6789 0.6789 3.0532 3.0532 4.9198 4.9198 5.6072 5.6072 10.8048 10.8048 11.3101 11.3101 12.5256 12.5256 13.5719 13.5719 k = 0.3790 0.2188 0.5992 ( 2370 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2849 -13.2849 -3.0028 -3.0028 0.7159 0.7159 3.0115 3.0115 4.8834 4.8834 5.5570 5.5570 10.8796 10.8796 11.3689 11.3689 12.4530 12.4530 13.6363 13.6363 k = 0.3750 0.2165 0.6124 ( 2364 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9998 -2.9998 0.7509 0.7509 2.9810 2.9810 4.8494 4.8494 5.5093 5.5093 10.9481 10.9481 11.4175 11.4175 12.3910 12.3910 13.6869 13.6869 k = 0.6250-0.0722 0.4082 ( 2364 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2996 -13.2996 -13.2938 -13.2938 -13.2848 -13.2848 -2.9998 -2.9998 0.7509 0.7509 2.9810 2.9810 4.8494 4.8494 5.5093 5.5093 10.9481 10.9481 11.4175 11.4175 12.3910 12.3910 13.6869 13.6869 k = 0.6181-0.0842 0.4082 ( 2376 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2998 -13.2998 -13.2938 -13.2938 -13.2846 -13.2846 -2.9977 -2.9977 0.8110 0.8110 2.9393 2.9393 4.7937 4.7937 5.4302 5.4302 11.0528 11.0528 11.4819 11.4819 12.3153 12.3153 13.7610 13.7610 k = 0.6111-0.0962 0.4082 ( 2372 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.2999 -13.2999 -13.2938 -13.2938 -13.2845 -13.2845 -2.9970 -2.9970 0.8742 0.8742 2.8997 2.8997 4.7400 4.7400 5.3531 5.3531 11.1326 11.1326 11.5294 11.5294 12.2880 12.2880 13.8333 13.8333 k = 0.6042-0.1083 0.4082 ( 2380 PWs) bands (ev): -14.3298 -14.3298 -14.3278 -14.3278 -13.3001 -13.3001 -13.2938 -13.2938 -13.2843 -13.2843 -2.9976 -2.9976 0.9399 0.9399 2.8624 2.8624 4.6884 4.6884 5.2781 5.2781 11.1668 11.1668 11.5800 11.5800 12.3095 12.3095 13.9034 13.9034 k = 0.5972-0.1203 0.4082 ( 2380 PWs) bands (ev): -14.3299 -14.3299 -14.3278 -14.3278 -13.3002 -13.3002 -13.2938 -13.2938 -13.2842 -13.2842 -2.9992 -2.9992 1.0076 1.0076 2.8274 2.8274 4.6387 4.6387 5.2055 5.2055 11.1459 11.1459 11.6540 11.6540 12.3682 12.3682 13.9709 13.9709 k = 0.5903-0.1323 0.4082 ( 2382 PWs) bands (ev): -14.3299 -14.3299 -14.3277 -14.3277 -13.3004 -13.3004 -13.2938 -13.2938 -13.2840 -13.2840 -3.0017 -3.0017 1.0765 1.0765 2.7946 2.7946 4.5909 4.5909 5.1356 5.1356 11.0852 11.0852 11.7488 11.7488 12.4504 12.4504 14.0356 14.0356 k = 0.5833-0.1443 0.4082 ( 2382 PWs) bands (ev): -14.3299 -14.3299 -14.3277 -14.3277 -13.3005 -13.3005 -13.2939 -13.2939 -13.2839 -13.2839 -3.0048 -3.0048 1.1459 1.1459 2.7640 2.7640 4.5450 4.5450 5.0688 5.0688 11.0050 11.0050 11.8537 11.8537 12.5457 12.5457 14.0970 14.0970 k = 0.5764-0.1564 0.4082 ( 2384 PWs) bands (ev): -14.3299 -14.3299 -14.3277 -14.3277 -13.3006 -13.3006 -13.2939 -13.2939 -13.2837 -13.2837 -3.0083 -3.0083 1.2151 1.2151 2.7359 2.7359 4.5008 4.5008 5.0056 5.0056 10.9176 10.9176 11.9615 11.9615 12.6476 12.6476 14.1548 14.1548 k = 0.5694-0.1684 0.4082 ( 2384 PWs) bands (ev): -14.3300 -14.3300 -14.3277 -14.3277 -13.3008 -13.3008 -13.2939 -13.2939 -13.2836 -13.2836 -3.0121 -3.0121 1.2833 1.2833 2.7100 2.7100 4.4584 4.4584 4.9463 4.9463 10.8299 10.8299 12.0682 12.0682 12.7519 12.7519 14.2088 14.2088 k = 0.5625-0.1804 0.4082 ( 2388 PWs) bands (ev): -14.3300 -14.3300 -14.3277 -14.3277 -13.3009 -13.3009 -13.2939 -13.2939 -13.2835 -13.2835 -3.0160 -3.0160 1.3495 1.3495 2.6865 2.6865 4.4178 4.4178 4.8915 4.8915 10.7457 10.7457 12.1711 12.1711 12.8558 12.8558 14.2586 14.2586 k = 0.5556-0.1925 0.4082 ( 2382 PWs) bands (ev): -14.3300 -14.3300 -14.3276 -14.3276 -13.3010 -13.3010 -13.2939 -13.2939 -13.2834 -13.2834 -3.0198 -3.0198 1.4129 1.4129 2.6654 2.6654 4.3791 4.3791 4.8416 4.8416 10.6673 10.6673 12.2684 12.2684 12.9568 12.9568 14.3040 14.3040 k = 0.5486-0.2045 0.4082 ( 2388 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3011 -13.3011 -13.2939 -13.2939 -13.2833 -13.2833 -3.0235 -3.0235 1.4724 1.4724 2.6467 2.6467 4.3427 4.3427 4.7971 4.7971 10.5960 10.5960 12.3584 12.3584 13.0531 13.0531 14.3447 14.3447 k = 0.5417-0.2165 0.4082 ( 2390 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3012 -13.3012 -13.2939 -13.2939 -13.2832 -13.2832 -3.0269 -3.0269 1.5269 1.5269 2.6304 2.6304 4.3090 4.3090 4.7582 4.7582 10.5329 10.5329 12.4397 12.4397 13.1426 13.1426 14.3805 14.3805 k = 0.5347-0.2285 0.4082 ( 2390 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3013 -13.3013 -13.2939 -13.2939 -13.2831 -13.2831 -3.0300 -3.0300 1.5756 1.5756 2.6165 2.6165 4.2786 4.2786 4.7252 4.7252 10.4787 10.4787 12.5110 12.5110 13.2234 13.2234 14.4111 14.4111 k = 0.5278-0.2406 0.4082 ( 2390 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3013 -13.3013 -13.2939 -13.2939 -13.2830 -13.2830 -3.0326 -3.0326 1.6172 1.6172 2.6051 2.6051 4.2522 4.2522 4.6982 4.6982 10.4338 10.4338 12.5711 12.5711 13.2933 13.2933 14.4365 14.4365 k = 0.5208-0.2526 0.4082 ( 2390 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2830 -13.2830 -3.0347 -3.0347 1.6508 1.6508 2.5962 2.5962 4.2306 4.2306 4.6773 4.6773 10.3985 10.3985 12.6190 12.6190 13.3503 13.3503 14.4564 14.4564 k = 0.5139-0.2646 0.4082 ( 2378 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2829 -13.2829 -3.0362 -3.0362 1.6755 1.6755 2.5898 2.5898 4.2145 4.2145 4.6624 4.6624 10.3732 10.3732 12.6539 12.6539 13.3926 13.3926 14.4707 14.4707 k = 0.5069-0.2766 0.4082 ( 2374 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2829 -13.2829 -3.0371 -3.0371 1.6907 1.6907 2.5859 2.5859 4.2046 4.2046 4.6534 4.6534 10.3579 10.3579 12.6751 12.6751 13.4187 13.4187 14.4793 14.4793 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -14.3301 -14.3301 -14.3276 -14.3276 -13.3014 -13.3014 -13.2939 -13.2939 -13.2829 -13.2829 -3.0375 -3.0375 1.6957 1.6957 2.5846 2.5846 4.2012 4.2012 4.6505 4.6505 10.3528 10.3528 12.6822 12.6822 13.4275 13.4275 14.4822 14.4822 Writing output data file SnTe.save init_run : 0.16s CPU 0.29s WALL ( 1 calls) electrons : 50.08s CPU 51.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 50.08s CPU 51.06s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 334 calls) cegterg : 45.67s CPU 46.24s WALL ( 415 calls) Called by sum_band: Called by *egterg: h_psi : 26.34s CPU 27.79s WALL ( 6208 calls) s_psi : 0.83s CPU 0.84s WALL ( 6208 calls) g_psi : 0.06s CPU 0.05s WALL ( 5459 calls) cdiaghg : 18.59s CPU 17.94s WALL ( 5793 calls) cegterg:over : 1.17s CPU 1.19s WALL ( 5459 calls) cegterg:upda : 0.84s CPU 0.95s WALL ( 5459 calls) cegterg:last : 0.44s CPU 0.48s WALL ( 997 calls) cdiaghg:chol : 0.86s CPU 0.91s WALL ( 5793 calls) cdiaghg:inve : 0.38s CPU 0.40s WALL ( 5793 calls) cdiaghg:para : 1.04s CPU 1.09s WALL ( 11586 calls) Called by h_psi: h_psi:vloc : 24.54s CPU 25.87s WALL ( 6208 calls) h_psi:vnl : 1.77s CPU 1.88s WALL ( 6208 calls) add_vuspsi : 1.03s CPU 1.06s WALL ( 6208 calls) General routines calbec : 0.71s CPU 0.80s WALL ( 6208 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 23.10s CPU 24.40s WALL ( 328276 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.14s WALL ( 668 calls) Parallel routines fft_scatter : 7.94s CPU 8.52s WALL ( 328299 calls) PWSCF : 0m58.36s CPU 1m15.20s WALL This run was terminated on: 21:17:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=