Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:32:54 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: ./Li3Au.save/ file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 57 56 15 1728 1645 242 Max 59 57 16 1733 1669 246 Sum 2077 2017 559 62247 59679 8801 bravais-lattice index = 14 lattice parameter (alat) = 8.4210 a.u. unit-cell volume = 422.2520 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.420972 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Li 3.00 6.94100 Li( 1.00) Au 11.00 196.96660 Au( 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 0.2122641 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 0.0454545 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 0.0795454 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 0.1704546 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 0.4545454), 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 0.3225806 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 0.2741935 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 0.3991935 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: 62247 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 59679 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 426, 28) NL pseudopotentials 0.25 Mb ( 213, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1729) G-vector shells 0.00 Mb ( 449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 426, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 76, 2, 28) The potential is recalculated from file : ./Li3Au.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.6 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.1 secs Computing kpt #: 8 total cpu time spent up to now is 5.6 secs Computing kpt #: 9 total cpu time spent up to now is 6.1 secs Computing kpt #: 10 total cpu time spent up to now is 6.6 secs Computing kpt #: 11 total cpu time spent up to now is 7.1 secs Computing kpt #: 12 total cpu time spent up to now is 7.5 secs Computing kpt #: 13 total cpu time spent up to now is 8.0 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 8.8 secs Computing kpt #: 16 total cpu time spent up to now is 9.2 secs Computing kpt #: 17 total cpu time spent up to now is 9.5 secs Computing kpt #: 18 total cpu time spent up to now is 9.9 secs Computing kpt #: 19 total cpu time spent up to now is 10.2 secs Computing kpt #: 20 total cpu time spent up to now is 10.5 secs Computing kpt #: 21 total cpu time spent up to now is 10.9 secs Computing kpt #: 22 total cpu time spent up to now is 11.2 secs Computing kpt #: 23 total cpu time spent up to now is 11.5 secs Computing kpt #: 24 total cpu time spent up to now is 11.9 secs Computing kpt #: 25 total cpu time spent up to now is 12.2 secs Computing kpt #: 26 total cpu time spent up to now is 12.5 secs Computing kpt #: 27 total cpu time spent up to now is 12.8 secs Computing kpt #: 28 total cpu time spent up to now is 13.1 secs Computing kpt #: 29 total cpu time spent up to now is 13.4 secs Computing kpt #: 30 total cpu time spent up to now is 13.7 secs Computing kpt #: 31 total cpu time spent up to now is 14.1 secs Computing kpt #: 32 total cpu time spent up to now is 14.4 secs Computing kpt #: 33 total cpu time spent up to now is 14.7 secs Computing kpt #: 34 total cpu time spent up to now is 15.0 secs Computing kpt #: 35 total cpu time spent up to now is 15.3 secs Computing kpt #: 36 total cpu time spent up to now is 15.6 secs Computing kpt #: 37 total cpu time spent up to now is 15.9 secs Computing kpt #: 38 total cpu time spent up to now is 16.2 secs Computing kpt #: 39 total cpu time spent up to now is 16.5 secs Computing kpt #: 40 total cpu time spent up to now is 16.8 secs Computing kpt #: 41 total cpu time spent up to now is 17.1 secs Computing kpt #: 42 total cpu time spent up to now is 17.4 secs Computing kpt #: 43 total cpu time spent up to now is 17.7 secs Computing kpt #: 44 total cpu time spent up to now is 18.0 secs Computing kpt #: 45 total cpu time spent up to now is 18.3 secs Computing kpt #: 46 total cpu time spent up to now is 18.6 secs Computing kpt #: 47 total cpu time spent up to now is 18.9 secs Computing kpt #: 48 total cpu time spent up to now is 19.2 secs Computing kpt #: 49 total cpu time spent up to now is 19.5 secs Computing kpt #: 50 total cpu time spent up to now is 19.8 secs Computing kpt #: 51 total cpu time spent up to now is 20.1 secs Computing kpt #: 52 total cpu time spent up to now is 20.4 secs Computing kpt #: 53 total cpu time spent up to now is 20.7 secs Computing kpt #: 54 total cpu time spent up to now is 21.0 secs Computing kpt #: 55 total cpu time spent up to now is 21.3 secs Computing kpt #: 56 total cpu time spent up to now is 21.6 secs Computing kpt #: 57 total cpu time spent up to now is 21.9 secs Computing kpt #: 58 total cpu time spent up to now is 22.2 secs Computing kpt #: 59 total cpu time spent up to now is 22.5 secs Computing kpt #: 60 total cpu time spent up to now is 22.9 secs Computing kpt #: 61 total cpu time spent up to now is 23.2 secs Computing kpt #: 62 total cpu time spent up to now is 23.5 secs Computing kpt #: 63 total cpu time spent up to now is 23.8 secs Computing kpt #: 64 total cpu time spent up to now is 24.1 secs Computing kpt #: 65 total cpu time spent up to now is 24.4 secs Computing kpt #: 66 total cpu time spent up to now is 24.7 secs Computing kpt #: 67 total cpu time spent up to now is 25.0 secs Computing kpt #: 68 total cpu time spent up to now is 25.4 secs Computing kpt #: 69 total cpu time spent up to now is 25.7 secs Computing kpt #: 70 total cpu time spent up to now is 26.0 secs Computing kpt #: 71 total cpu time spent up to now is 26.4 secs Computing kpt #: 72 total cpu time spent up to now is 26.7 secs Computing kpt #: 73 total cpu time spent up to now is 27.1 secs Computing kpt #: 74 total cpu time spent up to now is 27.5 secs Computing kpt #: 75 total cpu time spent up to now is 27.9 secs Computing kpt #: 76 total cpu time spent up to now is 28.3 secs Computing kpt #: 77 total cpu time spent up to now is 28.8 secs Computing kpt #: 78 total cpu time spent up to now is 29.2 secs Computing kpt #: 79 total cpu time spent up to now is 29.6 secs Computing kpt #: 80 total cpu time spent up to now is 30.0 secs Computing kpt #: 81 total cpu time spent up to now is 30.4 secs Computing kpt #: 82 total cpu time spent up to now is 30.8 secs Computing kpt #: 83 total cpu time spent up to now is 31.1 secs Computing kpt #: 84 total cpu time spent up to now is 31.5 secs Computing kpt #: 85 total cpu time spent up to now is 31.8 secs Computing kpt #: 86 total cpu time spent up to now is 32.2 secs Computing kpt #: 87 total cpu time spent up to now is 32.5 secs Computing kpt #: 88 total cpu time spent up to now is 32.8 secs Computing kpt #: 89 total cpu time spent up to now is 33.2 secs Computing kpt #: 90 total cpu time spent up to now is 33.5 secs Computing kpt #: 91 total cpu time spent up to now is 33.8 secs Computing kpt #: 92 total cpu time spent up to now is 34.1 secs Computing kpt #: 93 total cpu time spent up to now is 34.5 secs Computing kpt #: 94 total cpu time spent up to now is 34.8 secs Computing kpt #: 95 total cpu time spent up to now is 35.1 secs Computing kpt #: 96 total cpu time spent up to now is 35.4 secs Computing kpt #: 97 total cpu time spent up to now is 35.7 secs Computing kpt #: 98 total cpu time spent up to now is 36.0 secs Computing kpt #: 99 total cpu time spent up to now is 36.4 secs Computing kpt #: 100 total cpu time spent up to now is 36.7 secs Computing kpt #: 101 total cpu time spent up to now is 37.1 secs Computing kpt #: 102 total cpu time spent up to now is 37.4 secs Computing kpt #: 103 total cpu time spent up to now is 37.8 secs Computing kpt #: 104 total cpu time spent up to now is 38.2 secs Computing kpt #: 105 total cpu time spent up to now is 38.6 secs Computing kpt #: 106 total cpu time spent up to now is 39.0 secs Computing kpt #: 107 total cpu time spent up to now is 39.5 secs Computing kpt #: 108 total cpu time spent up to now is 39.9 secs Computing kpt #: 109 total cpu time spent up to now is 40.3 secs Computing kpt #: 110 total cpu time spent up to now is 40.7 secs Computing kpt #: 111 total cpu time spent up to now is 41.1 secs Computing kpt #: 112 total cpu time spent up to now is 41.5 secs Computing kpt #: 113 total cpu time spent up to now is 41.9 secs Computing kpt #: 114 total cpu time spent up to now is 42.2 secs Computing kpt #: 115 total cpu time spent up to now is 42.6 secs Computing kpt #: 116 total cpu time spent up to now is 42.9 secs Computing kpt #: 117 total cpu time spent up to now is 43.3 secs Computing kpt #: 118 total cpu time spent up to now is 43.7 secs Computing kpt #: 119 total cpu time spent up to now is 44.0 secs Computing kpt #: 120 total cpu time spent up to now is 44.4 secs Computing kpt #: 121 total cpu time spent up to now is 44.7 secs Computing kpt #: 122 total cpu time spent up to now is 45.1 secs Computing kpt #: 123 total cpu time spent up to now is 45.4 secs Computing kpt #: 124 total cpu time spent up to now is 45.8 secs Computing kpt #: 125 total cpu time spent up to now is 46.1 secs Computing kpt #: 126 total cpu time spent up to now is 46.5 secs Computing kpt #: 127 total cpu time spent up to now is 46.9 secs Computing kpt #: 128 total cpu time spent up to now is 47.2 secs Computing kpt #: 129 total cpu time spent up to now is 47.6 secs Computing kpt #: 130 total cpu time spent up to now is 48.0 secs Computing kpt #: 131 total cpu time spent up to now is 48.4 secs Computing kpt #: 132 total cpu time spent up to now is 48.8 secs Computing kpt #: 133 total cpu time spent up to now is 49.3 secs Computing kpt #: 134 total cpu time spent up to now is 49.8 secs Computing kpt #: 135 total cpu time spent up to now is 50.3 secs Computing kpt #: 136 total cpu time spent up to now is 50.8 secs Computing kpt #: 137 total cpu time spent up to now is 51.3 secs Computing kpt #: 138 total cpu time spent up to now is 51.8 secs Computing kpt #: 139 total cpu time spent up to now is 52.3 secs Computing kpt #: 140 total cpu time spent up to now is 52.8 secs Computing kpt #: 141 total cpu time spent up to now is 53.3 secs Computing kpt #: 142 total cpu time spent up to now is 53.8 secs Computing kpt #: 143 total cpu time spent up to now is 54.3 secs Computing kpt #: 144 total cpu time spent up to now is 54.8 secs Computing kpt #: 145 total cpu time spent up to now is 55.4 secs Computing kpt #: 146 total cpu time spent up to now is 55.9 secs Computing kpt #: 147 total cpu time spent up to now is 56.4 secs Computing kpt #: 148 total cpu time spent up to now is 56.9 secs Computing kpt #: 149 total cpu time spent up to now is 57.4 secs Computing kpt #: 150 total cpu time spent up to now is 57.9 secs Computing kpt #: 151 total cpu time spent up to now is 58.3 secs Computing kpt #: 152 total cpu time spent up to now is 58.8 secs Computing kpt #: 153 total cpu time spent up to now is 59.3 secs Computing kpt #: 154 total cpu time spent up to now is 59.9 secs Computing kpt #: 155 total cpu time spent up to now is 60.4 secs Computing kpt #: 156 total cpu time spent up to now is 60.9 secs Computing kpt #: 157 total cpu time spent up to now is 61.4 secs Computing kpt #: 158 total cpu time spent up to now is 61.9 secs Computing kpt #: 159 total cpu time spent up to now is 62.4 secs Computing kpt #: 160 total cpu time spent up to now is 63.0 secs Computing kpt #: 161 total cpu time spent up to now is 63.5 secs Computing kpt #: 162 total cpu time spent up to now is 64.0 secs Computing kpt #: 163 total cpu time spent up to now is 64.5 secs Computing kpt #: 164 total cpu time spent up to now is 64.9 secs Computing kpt #: 165 total cpu time spent up to now is 65.4 secs Computing kpt #: 166 total cpu time spent up to now is 65.9 secs Computing kpt #: 167 total cpu time spent up to now is 66.3 secs Computing kpt #: 168 total cpu time spent up to now is 66.8 secs Computing kpt #: 169 total cpu time spent up to now is 67.2 secs Computing kpt #: 170 total cpu time spent up to now is 67.7 secs Computing kpt #: 171 total cpu time spent up to now is 68.1 secs Computing kpt #: 172 total cpu time spent up to now is 68.6 secs Computing kpt #: 173 total cpu time spent up to now is 69.0 secs Computing kpt #: 174 total cpu time spent up to now is 69.4 secs Computing kpt #: 175 total cpu time spent up to now is 69.9 secs Computing kpt #: 176 total cpu time spent up to now is 70.3 secs Computing kpt #: 177 total cpu time spent up to now is 70.7 secs Computing kpt #: 178 total cpu time spent up to now is 71.0 secs Computing kpt #: 179 total cpu time spent up to now is 71.4 secs Computing kpt #: 180 total cpu time spent up to now is 71.8 secs Computing kpt #: 181 total cpu time spent up to now is 72.1 secs Computing kpt #: 182 total cpu time spent up to now is 72.5 secs Computing kpt #: 183 total cpu time spent up to now is 72.8 secs Computing kpt #: 184 total cpu time spent up to now is 73.1 secs Computing kpt #: 185 total cpu time spent up to now is 73.5 secs Computing kpt #: 186 total cpu time spent up to now is 73.8 secs Computing kpt #: 187 total cpu time spent up to now is 74.2 secs Computing kpt #: 188 total cpu time spent up to now is 74.5 secs Computing kpt #: 189 total cpu time spent up to now is 74.8 secs Computing kpt #: 190 total cpu time spent up to now is 75.2 secs Computing kpt #: 191 total cpu time spent up to now is 75.5 secs Computing kpt #: 192 total cpu time spent up to now is 75.8 secs Computing kpt #: 193 total cpu time spent up to now is 76.2 secs Computing kpt #: 194 total cpu time spent up to now is 76.5 secs Computing kpt #: 195 total cpu time spent up to now is 76.8 secs Computing kpt #: 196 total cpu time spent up to now is 77.2 secs Computing kpt #: 197 total cpu time spent up to now is 77.5 secs Computing kpt #: 198 total cpu time spent up to now is 77.8 secs Computing kpt #: 199 total cpu time spent up to now is 78.2 secs Computing kpt #: 200 total cpu time spent up to now is 78.5 secs Computing kpt #: 201 total cpu time spent up to now is 78.9 secs Computing kpt #: 202 total cpu time spent up to now is 79.2 secs Computing kpt #: 203 total cpu time spent up to now is 79.6 secs Computing kpt #: 204 total cpu time spent up to now is 79.9 secs Computing kpt #: 205 total cpu time spent up to now is 80.2 secs Computing kpt #: 206 total cpu time spent up to now is 80.6 secs Computing kpt #: 207 total cpu time spent up to now is 80.9 secs Computing kpt #: 208 total cpu time spent up to now is 81.3 secs Computing kpt #: 209 total cpu time spent up to now is 81.6 secs Computing kpt #: 210 total cpu time spent up to now is 82.0 secs Computing kpt #: 211 total cpu time spent up to now is 82.3 secs Computing kpt #: 212 total cpu time spent up to now is 82.7 secs Computing kpt #: 213 total cpu time spent up to now is 83.0 secs Computing kpt #: 214 total cpu time spent up to now is 83.4 secs Computing kpt #: 215 total cpu time spent up to now is 83.7 secs Computing kpt #: 216 total cpu time spent up to now is 84.1 secs Computing kpt #: 217 total cpu time spent up to now is 84.5 secs Computing kpt #: 218 total cpu time spent up to now is 84.8 secs Computing kpt #: 219 total cpu time spent up to now is 85.2 secs Computing kpt #: 220 total cpu time spent up to now is 85.6 secs Computing kpt #: 221 total cpu time spent up to now is 85.9 secs Computing kpt #: 222 total cpu time spent up to now is 86.3 secs Computing kpt #: 223 total cpu time spent up to now is 86.6 secs Computing kpt #: 224 total cpu time spent up to now is 86.9 secs Computing kpt #: 225 total cpu time spent up to now is 87.3 secs Computing kpt #: 226 total cpu time spent up to now is 87.6 secs Computing kpt #: 227 total cpu time spent up to now is 87.9 secs Computing kpt #: 228 total cpu time spent up to now is 88.2 secs Computing kpt #: 229 total cpu time spent up to now is 88.5 secs Computing kpt #: 230 total cpu time spent up to now is 88.9 secs Computing kpt #: 231 total cpu time spent up to now is 89.2 secs Computing kpt #: 232 total cpu time spent up to now is 89.5 secs Computing kpt #: 233 total cpu time spent up to now is 89.8 secs Computing kpt #: 234 total cpu time spent up to now is 90.2 secs Computing kpt #: 235 total cpu time spent up to now is 90.5 secs Computing kpt #: 236 total cpu time spent up to now is 90.8 secs Computing kpt #: 237 total cpu time spent up to now is 91.2 secs Computing kpt #: 238 total cpu time spent up to now is 91.5 secs Computing kpt #: 239 total cpu time spent up to now is 91.8 secs Computing kpt #: 240 total cpu time spent up to now is 92.2 secs Computing kpt #: 241 total cpu time spent up to now is 92.6 secs Computing kpt #: 242 total cpu time spent up to now is 92.9 secs Computing kpt #: 243 total cpu time spent up to now is 93.3 secs Computing kpt #: 244 total cpu time spent up to now is 93.7 secs Computing kpt #: 245 total cpu time spent up to now is 94.1 secs Computing kpt #: 246 total cpu time spent up to now is 94.6 secs Computing kpt #: 247 total cpu time spent up to now is 94.9 secs Computing kpt #: 248 total cpu time spent up to now is 95.4 secs Computing kpt #: 249 total cpu time spent up to now is 95.7 secs Computing kpt #: 250 total cpu time spent up to now is 96.1 secs Computing kpt #: 251 total cpu time spent up to now is 96.5 secs Computing kpt #: 252 total cpu time spent up to now is 96.8 secs Computing kpt #: 253 total cpu time spent up to now is 97.2 secs Computing kpt #: 254 total cpu time spent up to now is 97.5 secs Computing kpt #: 255 total cpu time spent up to now is 97.8 secs Computing kpt #: 256 total cpu time spent up to now is 98.2 secs Computing kpt #: 257 total cpu time spent up to now is 98.5 secs Computing kpt #: 258 total cpu time spent up to now is 98.9 secs Computing kpt #: 259 total cpu time spent up to now is 99.2 secs Computing kpt #: 260 total cpu time spent up to now is 99.5 secs Computing kpt #: 261 total cpu time spent up to now is 99.8 secs Computing kpt #: 262 total cpu time spent up to now is 100.2 secs Computing kpt #: 263 total cpu time spent up to now is 100.5 secs Computing kpt #: 264 total cpu time spent up to now is 100.8 secs Computing kpt #: 265 total cpu time spent up to now is 101.2 secs Computing kpt #: 266 total cpu time spent up to now is 101.5 secs Computing kpt #: 267 total cpu time spent up to now is 101.8 secs Computing kpt #: 268 total cpu time spent up to now is 102.2 secs Computing kpt #: 269 total cpu time spent up to now is 102.5 secs Computing kpt #: 270 total cpu time spent up to now is 102.8 secs Computing kpt #: 271 total cpu time spent up to now is 103.2 secs Computing kpt #: 272 total cpu time spent up to now is 103.5 secs Computing kpt #: 273 total cpu time spent up to now is 103.9 secs Computing kpt #: 274 total cpu time spent up to now is 104.2 secs Computing kpt #: 275 total cpu time spent up to now is 104.6 secs Computing kpt #: 276 total cpu time spent up to now is 104.9 secs Computing kpt #: 277 total cpu time spent up to now is 105.2 secs Computing kpt #: 278 total cpu time spent up to now is 105.6 secs Computing kpt #: 279 total cpu time spent up to now is 105.9 secs Computing kpt #: 280 total cpu time spent up to now is 106.3 secs Computing kpt #: 281 total cpu time spent up to now is 106.6 secs Computing kpt #: 282 total cpu time spent up to now is 106.9 secs Computing kpt #: 283 total cpu time spent up to now is 107.3 secs Computing kpt #: 284 total cpu time spent up to now is 107.6 secs Computing kpt #: 285 total cpu time spent up to now is 107.9 secs Computing kpt #: 286 total cpu time spent up to now is 108.3 secs Computing kpt #: 287 total cpu time spent up to now is 108.6 secs Computing kpt #: 288 total cpu time spent up to now is 109.0 secs Computing kpt #: 289 total cpu time spent up to now is 109.3 secs Computing kpt #: 290 total cpu time spent up to now is 109.7 secs Computing kpt #: 291 total cpu time spent up to now is 110.0 secs Computing kpt #: 292 total cpu time spent up to now is 110.3 secs Computing kpt #: 293 total cpu time spent up to now is 110.7 secs Computing kpt #: 294 total cpu time spent up to now is 111.0 secs Computing kpt #: 295 total cpu time spent up to now is 111.4 secs Computing kpt #: 296 total cpu time spent up to now is 111.7 secs Computing kpt #: 297 total cpu time spent up to now is 112.1 secs Computing kpt #: 298 total cpu time spent up to now is 112.4 secs Computing kpt #: 299 total cpu time spent up to now is 112.8 secs Computing kpt #: 300 total cpu time spent up to now is 113.1 secs Computing kpt #: 301 total cpu time spent up to now is 113.5 secs Computing kpt #: 302 total cpu time spent up to now is 113.8 secs Computing kpt #: 303 total cpu time spent up to now is 114.2 secs Computing kpt #: 304 total cpu time spent up to now is 114.5 secs Computing kpt #: 305 total cpu time spent up to now is 114.9 secs Computing kpt #: 306 total cpu time spent up to now is 115.3 secs Computing kpt #: 307 total cpu time spent up to now is 115.7 secs Computing kpt #: 308 total cpu time spent up to now is 116.1 secs Computing kpt #: 309 total cpu time spent up to now is 116.4 secs Computing kpt #: 310 total cpu time spent up to now is 116.8 secs Computing kpt #: 311 total cpu time spent up to now is 117.1 secs Computing kpt #: 312 total cpu time spent up to now is 117.4 secs Computing kpt #: 313 total cpu time spent up to now is 117.8 secs Computing kpt #: 314 total cpu time spent up to now is 118.1 secs Computing kpt #: 315 total cpu time spent up to now is 118.4 secs Computing kpt #: 316 total cpu time spent up to now is 118.7 secs Computing kpt #: 317 total cpu time spent up to now is 119.0 secs Computing kpt #: 318 total cpu time spent up to now is 119.3 secs Computing kpt #: 319 total cpu time spent up to now is 119.7 secs Computing kpt #: 320 total cpu time spent up to now is 120.0 secs Computing kpt #: 321 total cpu time spent up to now is 120.3 secs Computing kpt #: 322 total cpu time spent up to now is 120.6 secs Computing kpt #: 323 total cpu time spent up to now is 120.9 secs Computing kpt #: 324 total cpu time spent up to now is 121.2 secs Computing kpt #: 325 total cpu time spent up to now is 121.5 secs Computing kpt #: 326 total cpu time spent up to now is 121.8 secs Computing kpt #: 327 total cpu time spent up to now is 122.1 secs Computing kpt #: 328 total cpu time spent up to now is 122.4 secs Computing kpt #: 329 total cpu time spent up to now is 122.7 secs Computing kpt #: 330 total cpu time spent up to now is 123.0 secs Computing kpt #: 331 total cpu time spent up to now is 123.3 secs Computing kpt #: 332 total cpu time spent up to now is 123.6 secs Computing kpt #: 333 total cpu time spent up to now is 123.9 secs Computing kpt #: 334 total cpu time spent up to now is 124.2 secs ethr = 5.00E-08, avg # of iterations = 18.6 total cpu time spent up to now is 124.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -40.7894 -40.7894 -40.1954 -40.1954 -40.1824 -40.1824 -0.2898 -0.2898 0.4448 0.4448 0.4448 0.4448 1.7332 1.7332 2.0040 2.0040 2.0040 2.0040 9.0495 9.0495 9.8416 9.8416 9.8416 9.8416 11.4004 11.4004 11.4004 11.4005 k = 0.0100-0.0058 0.0082 ( 7391 PWs) bands (ev): -40.7894 -40.7894 -40.1954 -40.1954 -40.1824 -40.1824 -0.2886 -0.2886 0.4449 0.4449 0.4449 0.4449 1.7334 1.7334 2.0038 2.0038 2.0042 2.0042 9.0422 9.0422 9.8296 9.8296 9.8354 9.8354 11.4046 11.4046 11.4120 11.4120 k = 0.0200-0.0115 0.0163 ( 7423 PWs) bands (ev): -40.7894 -40.7894 -40.1954 -40.1954 -40.1824 -40.1824 -0.2850 -0.2850 0.4452 0.4452 0.4452 0.4452 1.7342 1.7342 2.0030 2.0030 2.0046 2.0046 9.0202 9.0202 9.7945 9.7945 9.8174 9.8174 11.4159 11.4159 11.4457 11.4457 k = 0.0300-0.0173 0.0245 ( 7455 PWs) bands (ev): -40.7895 -40.7895 -40.1953 -40.1953 -40.1825 -40.1825 -0.2790 -0.2790 0.4457 0.4457 0.4457 0.4457 1.7354 1.7354 2.0017 2.0017 2.0054 2.0054 8.9839 8.9839 9.7389 9.7389 9.7898 9.7898 11.4313 11.4313 11.4981 11.4981 k = 0.0400-0.0231 0.0327 ( 7463 PWs) bands (ev): -40.7894 -40.7894 -40.1953 -40.1953 -40.1825 -40.1825 -0.2707 -0.2707 0.4464 0.4464 0.4465 0.4465 1.7370 1.7370 2.0000 2.0000 2.0064 2.0064 8.9339 8.9339 9.6662 9.6662 9.7554 9.7554 11.4478 11.4478 11.5643 11.5643 k = 0.0500-0.0289 0.0408 ( 7479 PWs) bands (ev): -40.7894 -40.7894 -40.1953 -40.1953 -40.1826 -40.1826 -0.2599 -0.2599 0.4473 0.4473 0.4474 0.4474 1.7392 1.7392 1.9978 1.9978 2.0078 2.0078 8.8710 8.8710 9.5799 9.5799 9.7163 9.7163 11.4632 11.4632 11.6369 11.6369 k = 0.0600-0.0346 0.0490 ( 7479 PWs) bands (ev): -40.7894 -40.7894 -40.1953 -40.1953 -40.1826 -40.1826 -0.2468 -0.2468 0.4484 0.4484 0.4486 0.4486 1.7418 1.7418 1.9951 1.9951 2.0094 2.0094 8.7967 8.7967 9.4831 9.4831 9.6743 9.6743 11.4770 11.4770 11.6913 11.6913 k = 0.0700-0.0404 0.0572 ( 7479 PWs) bands (ev): -40.7894 -40.7894 -40.1952 -40.1952 -40.1827 -40.1827 -0.2313 -0.2313 0.4497 0.4497 0.4500 0.4500 1.7449 1.7449 1.9921 1.9921 2.0113 2.0113 8.7124 8.7124 9.3784 9.3784 9.6300 9.6300 11.4894 11.4894 11.6362 11.6362 k = 0.0800-0.0462 0.0653 ( 7479 PWs) bands (ev): -40.7894 -40.7894 -40.1952 -40.1952 -40.1828 -40.1828 -0.2135 -0.2135 0.4512 0.4512 0.4517 0.4517 1.7485 1.7485 1.9888 1.9888 2.0136 2.0136 8.6200 8.6200 9.2680 9.2680 9.5834 9.5834 11.5007 11.5007 11.5180 11.5180 k = 0.0900-0.0520 0.0735 ( 7487 PWs) bands (ev): -40.7894 -40.7894 -40.1951 -40.1951 -40.1828 -40.1828 -0.1934 -0.1934 0.4529 0.4529 0.4535 0.4535 1.7525 1.7525 1.9851 1.9851 2.0161 2.0161 8.5209 8.5209 9.1535 9.1535 9.5341 9.5341 11.3820 11.3820 11.5114 11.5114 k = 0.1000-0.0577 0.0816 ( 7483 PWs) bands (ev): -40.7893 -40.7893 -40.1950 -40.1950 -40.1829 -40.1829 -0.1711 -0.1711 0.4548 0.4548 0.4557 0.4557 1.7569 1.7569 1.9813 1.9813 2.0189 2.0189 8.4167 8.4167 9.0362 9.0362 9.4812 9.4812 11.2378 11.2378 11.5219 11.5219 k = 0.1100-0.0635 0.0898 ( 7483 PWs) bands (ev): -40.7893 -40.7893 -40.1950 -40.1950 -40.1830 -40.1830 -0.1465 -0.1465 0.4568 0.4568 0.4581 0.4581 1.7619 1.7619 1.9773 1.9773 2.0221 2.0221 8.3086 8.3086 8.9169 8.9169 9.4237 9.4237 11.0907 11.0907 11.5323 11.5323 k = 0.1200-0.0693 0.0980 ( 7487 PWs) bands (ev): -40.7893 -40.7893 -40.1949 -40.1949 -40.1831 -40.1831 -0.1198 -0.1198 0.4590 0.4590 0.4609 0.4609 1.7672 1.7672 1.9732 1.9732 2.0255 2.0255 8.1977 8.1977 8.7966 8.7966 9.3602 9.3602 10.9442 10.9442 11.5428 11.5428 k = 0.1300-0.0751 0.1061 ( 7503 PWs) bands (ev): -40.7892 -40.7892 -40.1948 -40.1948 -40.1832 -40.1832 -0.0910 -0.0910 0.4614 0.4614 0.4640 0.4640 1.7730 1.7730 1.9692 1.9692 2.0292 2.0292 8.0848 8.0848 8.6758 8.6758 9.2893 9.2893 10.8016 10.8016 11.5536 11.5536 k = 0.1400-0.0808 0.1143 ( 7499 PWs) bands (ev): -40.7892 -40.7892 -40.1948 -40.1948 -40.1833 -40.1833 -0.0602 -0.0602 0.4639 0.4639 0.4675 0.4675 1.7792 1.7792 1.9652 1.9652 2.0332 2.0332 7.9708 7.9708 8.5550 8.5550 9.2096 9.2096 10.6654 10.6654 11.5646 11.5646 k = 0.1500-0.0866 0.1225 ( 7499 PWs) bands (ev): -40.7892 -40.7892 -40.1947 -40.1947 -40.1834 -40.1834 -0.0275 -0.0275 0.4665 0.4665 0.4715 0.4715 1.7858 1.7858 1.9614 1.9614 2.0376 2.0376 7.8562 7.8562 8.4347 8.4347 9.1198 9.1198 10.5378 10.5378 11.5759 11.5759 k = 0.1600-0.0924 0.1306 ( 7487 PWs) bands (ev): -40.7891 -40.7891 -40.1946 -40.1946 -40.1836 -40.1836 0.0069 0.0069 0.4693 0.4693 0.4761 0.4761 1.7927 1.7927 1.9578 1.9578 2.0422 2.0422 7.7414 7.7414 8.3151 8.3151 9.0190 9.0190 10.4205 10.4205 11.5875 11.5875 k = 0.1700-0.0981 0.1388 ( 7487 PWs) bands (ev): -40.7891 -40.7891 -40.1945 -40.1945 -40.1837 -40.1837 0.0428 0.0428 0.4721 0.4721 0.4815 0.4815 1.8000 1.8000 1.9545 1.9545 2.0472 2.0472 7.6269 7.6269 8.1966 8.1966 8.9068 8.9068 10.3146 10.3146 11.5995 11.5995 k = 0.1800-0.1039 0.1470 ( 7479 PWs) bands (ev): -40.7890 -40.7890 -40.1943 -40.1943 -40.1838 -40.1838 0.0799 0.0799 0.4751 0.4751 0.4880 0.4880 1.8077 1.8077 1.9517 1.9517 2.0524 2.0524 7.5129 7.5129 8.0795 8.0795 8.7834 8.7834 10.2204 10.2204 11.6117 11.6117 k = 0.1900-0.1097 0.1551 ( 7479 PWs) bands (ev): -40.7890 -40.7890 -40.1942 -40.1942 -40.1840 -40.1840 0.1179 0.1179 0.4782 0.4782 0.4958 0.4958 1.8156 1.8156 1.9494 1.9494 2.0580 2.0580 7.3997 7.3997 7.9638 7.9638 8.6497 8.6497 10.1374 10.1374 11.6243 11.6243 k = 0.2000-0.1155 0.1633 ( 7475 PWs) bands (ev): -40.7889 -40.7889 -40.1941 -40.1941 -40.1841 -40.1841 0.1561 0.1561 0.4813 0.4813 0.5054 0.5054 1.8238 1.8238 1.9477 1.9477 2.0639 2.0639 7.2875 7.2875 7.8498 7.8498 8.5072 8.5072 10.0647 10.0647 11.6370 11.6370 k = 0.2100-0.1212 0.1715 ( 7475 PWs) bands (ev): -40.7889 -40.7889 -40.1940 -40.1940 -40.1842 -40.1842 0.1938 0.1938 0.4846 0.4846 0.5176 0.5176 1.8323 1.8323 1.9467 1.9467 2.0701 2.0701 7.1765 7.1765 7.7378 7.7378 8.3573 8.3573 10.0011 10.0011 11.6500 11.6500 k = 0.2200-0.1270 0.1796 ( 7463 PWs) bands (ev): -40.7888 -40.7888 -40.1939 -40.1939 -40.1844 -40.1844 0.2301 0.2301 0.4878 0.4878 0.5332 0.5332 1.8409 1.8409 1.9465 1.9465 2.0767 2.0767 7.0667 7.0667 7.6277 7.6277 8.2017 8.2017 9.9454 9.9454 11.6631 11.6631 k = 0.2300-0.1328 0.1878 ( 7475 PWs) bands (ev): -40.7888 -40.7888 -40.1938 -40.1938 -40.1845 -40.1845 0.2638 0.2638 0.4912 0.4912 0.5533 0.5533 1.8497 1.8497 1.9473 1.9473 2.0836 2.0836 6.9582 6.9582 7.5199 7.5199 8.0421 8.0421 9.8965 9.8965 11.6763 11.6763 k = 0.2400-0.1386 0.1960 ( 7475 PWs) bands (ev): -40.7887 -40.7887 -40.1937 -40.1937 -40.1847 -40.1847 0.2938 0.2938 0.4945 0.4945 0.5788 0.5788 1.8587 1.8587 1.9490 1.9490 2.0909 2.0909 6.8510 6.8510 7.4143 7.4143 7.8798 7.8798 9.8531 9.8531 11.6896 11.6896 k = 0.2500-0.1443 0.2041 ( 7419 PWs) bands (ev): -40.7886 -40.7886 -40.1935 -40.1935 -40.1848 -40.1848 0.3193 0.3193 0.4979 0.4979 0.6106 0.6106 1.8676 1.8676 1.9520 1.9520 2.0985 2.0985 6.7451 6.7451 7.3112 7.3112 7.7161 7.7161 9.8145 9.8145 11.7029 11.7029 k = 0.2600-0.1501 0.2123 ( 7435 PWs) bands (ev): -40.7886 -40.7886 -40.1934 -40.1934 -40.1850 -40.1850 0.3399 0.3399 0.5013 0.5013 0.6487 0.6487 1.8766 1.8766 1.9562 1.9562 2.1064 2.1064 6.6402 6.6402 7.2106 7.2106 7.5523 7.5523 9.7799 9.7799 11.7161 11.7161 k = 0.2700-0.1559 0.2205 ( 7451 PWs) bands (ev): -40.7886 -40.7886 -40.1933 -40.1933 -40.1851 -40.1851 0.3562 0.3562 0.5046 0.5046 0.6926 0.6926 1.8856 1.8856 1.9618 1.9618 2.1148 2.1148 6.5363 6.5363 7.1128 7.1128 7.3894 7.3894 9.7487 9.7487 11.7293 11.7293 k = 0.2800-0.1617 0.2286 ( 7451 PWs) bands (ev): -40.7885 -40.7885 -40.1932 -40.1932 -40.1853 -40.1853 0.3687 0.3687 0.5079 0.5079 0.7413 0.7413 1.8944 1.8944 1.9689 1.9689 2.1234 2.1234 6.4330 6.4330 7.0177 7.0177 7.2287 7.2287 9.7205 9.7205 11.7424 11.7424 k = 0.2900-0.1674 0.2368 ( 7447 PWs) bands (ev): -40.7885 -40.7885 -40.1931 -40.1931 -40.1854 -40.1854 0.3783 0.3783 0.5112 0.5112 0.7940 0.7940 1.9031 1.9031 1.9778 1.9778 2.1324 2.1324 6.3297 6.3297 6.9256 6.9256 7.0711 7.0711 9.6949 9.6949 11.7553 11.7553 k = 0.3000-0.1732 0.2449 ( 7447 PWs) bands (ev): -40.7884 -40.7884 -40.1930 -40.1930 -40.1855 -40.1855 0.3856 0.3856 0.5145 0.5145 0.8496 0.8496 1.9117 1.9117 1.9886 1.9886 2.1417 2.1417 6.2259 6.2259 6.8365 6.8365 6.9181 6.9181 9.6714 9.6714 11.7679 11.7679 k = 0.3100-0.1790 0.2531 ( 7439 PWs) bands (ev): -40.7884 -40.7884 -40.1929 -40.1929 -40.1857 -40.1857 0.3911 0.3911 0.5177 0.5177 0.9073 0.9073 1.9200 1.9200 2.0016 2.0016 2.1514 2.1514 6.1208 6.1208 6.7506 6.7506 6.7708 6.7708 9.6500 9.6500 11.7803 11.7803 k = 0.3200-0.1848 0.2613 ( 7447 PWs) bands (ev): -40.7883 -40.7883 -40.1928 -40.1928 -40.1858 -40.1858 0.3954 0.3954 0.5208 0.5208 0.9663 0.9663 1.9280 1.9280 2.0170 2.0170 2.1612 2.1612 6.0134 6.0134 6.6308 6.6308 6.6680 6.6680 9.6304 9.6304 11.7924 11.7924 k = 0.3300-0.1905 0.2694 ( 7435 PWs) bands (ev): -40.7883 -40.7883 -40.1927 -40.1927 -40.1859 -40.1859 0.3986 0.3986 0.5238 0.5238 1.0259 1.0259 1.9356 1.9356 2.0351 2.0351 2.1713 2.1713 5.9028 5.9028 6.4993 6.4993 6.5888 6.5888 9.6125 9.6125 11.8041 11.8041 k = 0.3400-0.1963 0.2776 ( 7431 PWs) bands (ev): -40.7882 -40.7882 -40.1926 -40.1926 -40.1861 -40.1861 0.4011 0.4011 0.5267 0.5267 1.0853 1.0853 1.9430 1.9430 2.0562 2.0562 2.1815 2.1815 5.7884 5.7884 6.3777 6.3777 6.5132 6.5132 9.5960 9.5960 11.8154 11.8154 k = 0.3500-0.2021 0.2858 ( 7431 PWs) bands (ev): -40.7882 -40.7882 -40.1925 -40.1925 -40.1862 -40.1862 0.4029 0.4029 0.5295 0.5295 1.1439 1.1439 1.9499 1.9499 2.0808 2.0808 2.1918 2.1918 5.6697 5.6697 6.2666 6.2666 6.4412 6.4412 9.5809 9.5809 11.8262 11.8262 k = 0.3600-0.2078 0.2939 ( 7431 PWs) bands (ev): -40.7881 -40.7881 -40.1924 -40.1924 -40.1863 -40.1863 0.4042 0.4042 0.5321 0.5321 1.2008 1.2008 1.9565 1.9565 2.1092 2.1092 2.2020 2.2020 5.5473 5.5473 6.1661 6.1661 6.3730 6.3730 9.5670 9.5670 11.8365 11.8365 k = 0.3700-0.2136 0.3021 ( 7427 PWs) bands (ev): -40.7881 -40.7881 -40.1923 -40.1923 -40.1864 -40.1864 0.4051 0.4051 0.5346 0.5346 1.2554 1.2554 1.9626 1.9626 2.1417 2.1417 2.2122 2.2122 5.4219 5.4219 6.0759 6.0759 6.3088 6.3088 9.5544 9.5544 11.8463 11.8463 k = 0.3800-0.2194 0.3103 ( 7427 PWs) bands (ev): -40.7881 -40.7881 -40.1922 -40.1922 -40.1865 -40.1865 0.4057 0.4057 0.5370 0.5370 1.3069 1.3069 1.9683 1.9683 2.1787 2.1787 2.2223 2.2223 5.2947 5.2947 5.9952 5.9952 6.2486 6.2486 9.5429 9.5429 11.8555 11.8555 k = 0.3900-0.2252 0.3184 ( 7436 PWs) bands (ev): -40.7880 -40.7880 -40.1921 -40.1921 -40.1866 -40.1866 0.4061 0.4061 0.5393 0.5393 1.3547 1.3547 1.9735 1.9735 2.2201 2.2201 2.2320 2.2320 5.1673 5.1673 5.9233 5.9233 6.1927 6.1927 9.5325 9.5325 11.8641 11.8641 k = 0.4000-0.2309 0.3266 ( 7424 PWs) bands (ev): -40.7880 -40.7880 -40.1921 -40.1921 -40.1867 -40.1867 0.4062 0.4062 0.5413 0.5413 1.3982 1.3982 1.9783 1.9783 2.2414 2.2414 2.2661 2.2661 5.0411 5.0411 5.8592 5.8592 6.1410 6.1410 9.5232 9.5232 11.8721 11.8721 k = 0.4100-0.2367 0.3348 ( 7424 PWs) bands (ev): -40.7880 -40.7880 -40.1920 -40.1920 -40.1868 -40.1868 0.4062 0.4062 0.5432 0.5432 1.4373 1.4373 1.9826 1.9826 2.2503 2.2503 2.3161 2.3161 4.9174 4.9174 5.8025 5.8025 6.0938 6.0938 9.5148 9.5148 11.8794 11.8794 k = 0.4200-0.2425 0.3429 ( 7440 PWs) bands (ev): -40.7879 -40.7879 -40.1919 -40.1919 -40.1869 -40.1869 0.4061 0.4061 0.5449 0.5449 1.4716 1.4716 1.9865 1.9865 2.2586 2.2586 2.3694 2.3694 4.7978 4.7978 5.7525 5.7525 6.0512 6.0512 9.5074 9.5074 11.8860 11.8860 k = 0.4300-0.2483 0.3511 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1919 -40.1919 -40.1869 -40.1869 0.4060 0.4060 0.5464 0.5464 1.5012 1.5012 1.9899 1.9899 2.2662 2.2662 2.4249 2.4249 4.6838 4.6838 5.7090 5.7090 6.0133 6.0133 9.5009 9.5009 11.8919 11.8919 k = 0.4400-0.2540 0.3593 ( 7452 PWs) bands (ev): -40.7879 -40.7879 -40.1918 -40.1918 -40.1870 -40.1870 0.4058 0.4058 0.5478 0.5478 1.5262 1.5262 1.9929 1.9929 2.2730 2.2730 2.4811 2.4811 4.5772 4.5772 5.6716 5.6716 5.9802 5.9802 9.4953 9.4953 11.8971 11.8971 k = 0.4500-0.2598 0.3674 ( 7440 PWs) bands (ev): -40.7879 -40.7879 -40.1918 -40.1918 -40.1870 -40.1870 0.4056 0.4056 0.5489 0.5489 1.5468 1.5468 1.9954 1.9954 2.2790 2.2790 2.5359 2.5359 4.4799 4.4799 5.6401 5.6401 5.9520 5.9520 9.4906 9.4906 11.9015 11.9015 k = 0.4600-0.2656 0.3756 ( 7432 PWs) bands (ev): -40.7879 -40.7879 -40.1918 -40.1918 -40.1871 -40.1871 0.4054 0.4054 0.5499 0.5499 1.5633 1.5633 1.9974 1.9974 2.2840 2.2840 2.5871 2.5871 4.3942 4.3942 5.6145 5.6145 5.9288 5.9288 9.4868 9.4868 11.9051 11.9051 k = 0.4700-0.2714 0.3838 ( 7440 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1871 -40.1871 0.4052 0.4052 0.5506 0.5506 1.5759 1.5759 1.9990 1.9990 2.2879 2.2879 2.6317 2.6317 4.3230 4.3230 5.5947 5.5947 5.9107 5.9107 9.4839 9.4839 11.9079 11.9079 k = 0.4800-0.2771 0.3919 ( 7444 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1871 -40.1871 0.4051 0.4051 0.5511 0.5511 1.5847 1.5847 2.0001 2.0001 2.2908 2.2908 2.6666 2.6666 4.2691 4.2691 5.5805 5.5805 5.8977 5.8977 9.4818 9.4818 11.9099 11.9099 k = 0.4900-0.2829 0.4001 ( 7472 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1872 -40.1872 0.4050 0.4050 0.5514 0.5514 1.5900 1.5900 2.0008 2.0008 2.2925 2.2925 2.6890 2.6890 4.2353 4.2353 5.5721 5.5721 5.8899 5.8899 9.4805 9.4805 11.9112 11.9112 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1872 -40.1872 0.4049 0.4049 0.5515 0.5515 1.5917 1.5917 2.0010 2.0010 2.2931 2.2931 2.6968 2.6968 4.2238 4.2238 5.5693 5.5693 5.8873 5.8873 9.4801 9.4801 11.9116 11.9116 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1872 -40.1872 0.4049 0.4049 0.5515 0.5515 1.5917 1.5917 2.0010 2.0010 2.2931 2.2931 2.6968 2.6968 4.2238 4.2238 5.5693 5.5693 5.8873 5.8873 9.4801 9.4801 11.9116 11.9116 k = 0.5000-0.2771 0.4164 ( 7464 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1872 -40.1872 0.4053 0.4053 0.5515 0.5515 1.5919 1.5919 2.0008 2.0008 2.2925 2.2925 2.6956 2.6956 4.2254 4.2254 5.5688 5.5688 5.8864 5.8864 9.4847 9.4847 11.9137 11.9137 k = 0.5000-0.2656 0.4246 ( 7452 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1872 -40.1872 0.4064 0.4064 0.5516 0.5516 1.5927 1.5927 2.0003 2.0003 2.2909 2.2909 2.6919 2.6919 4.2302 4.2302 5.5674 5.5674 5.8837 5.8837 9.4986 9.4986 11.9203 11.9203 k = 0.5000-0.2540 0.4327 ( 7442 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1872 -40.1872 0.4082 0.4082 0.5517 0.5517 1.5940 1.5940 1.9993 1.9993 2.2881 2.2881 2.6859 2.6859 4.2382 4.2382 5.5650 5.5650 5.8793 5.8793 9.5217 9.5217 11.9311 11.9311 k = 0.5000-0.2425 0.4409 ( 7434 PWs) bands (ev): -40.7878 -40.7878 -40.1916 -40.1916 -40.1872 -40.1872 0.4106 0.4106 0.5518 0.5518 1.5958 1.5958 1.9980 1.9980 2.2843 2.2843 2.6777 2.6777 4.2492 4.2492 5.5616 5.5616 5.8733 5.8733 9.5538 9.5538 11.9463 11.9463 k = 0.5000-0.2309 0.4491 ( 7436 PWs) bands (ev): -40.7878 -40.7878 -40.1916 -40.1916 -40.1873 -40.1873 0.4137 0.4137 0.5519 0.5519 1.5981 1.5981 1.9962 1.9962 2.2795 2.2795 2.6674 2.6674 4.2633 4.2633 5.5570 5.5570 5.8658 5.8658 9.5948 9.5948 11.9658 11.9658 k = 0.5000-0.2194 0.4572 ( 7444 PWs) bands (ev): -40.7879 -40.7879 -40.1916 -40.1916 -40.1873 -40.1873 0.4175 0.4175 0.5520 0.5520 1.6011 1.6011 1.9941 1.9941 2.2736 2.2736 2.6554 2.6554 4.2802 4.2802 5.5511 5.5511 5.8571 5.8571 9.6445 9.6445 11.9897 11.9897 k = 0.5000-0.2078 0.4654 ( 7444 PWs) bands (ev): -40.7879 -40.7879 -40.1915 -40.1915 -40.1874 -40.1874 0.4218 0.4218 0.5522 0.5522 1.6046 1.6046 1.9915 1.9915 2.2667 2.2667 2.6418 2.6418 4.2998 4.2998 5.5437 5.5437 5.8475 5.8475 9.7025 9.7025 12.0180 12.0180 k = 0.5000-0.1963 0.4736 ( 7444 PWs) bands (ev): -40.7879 -40.7879 -40.1914 -40.1914 -40.1874 -40.1874 0.4266 0.4266 0.5523 0.5523 1.6088 1.6088 1.9884 1.9884 2.2588 2.2588 2.6270 2.6270 4.3221 4.3221 5.5347 5.5347 5.8371 5.8371 9.7685 9.7685 12.0506 12.0506 k = 0.5000-0.1848 0.4817 ( 7438 PWs) bands (ev): -40.7878 -40.7878 -40.1913 -40.1913 -40.1875 -40.1875 0.4320 0.4320 0.5524 0.5524 1.6137 1.6137 1.9849 1.9849 2.2500 2.2500 2.6113 2.6113 4.3467 4.3467 5.5239 5.5239 5.8264 5.8264 9.8423 9.8423 12.0876 12.0876 k = 0.5000-0.1732 0.4899 ( 7438 PWs) bands (ev): -40.7878 -40.7878 -40.1913 -40.1913 -40.1876 -40.1876 0.4377 0.4377 0.5524 0.5524 1.6193 1.6193 1.9808 1.9808 2.2403 2.2403 2.5950 2.5950 4.3736 4.3736 5.5110 5.5110 5.8156 5.8156 9.9233 9.9233 12.1289 12.1289 k = 0.5000-0.1617 0.4981 ( 7434 PWs) bands (ev): -40.7878 -40.7878 -40.1912 -40.1912 -40.1877 -40.1877 0.4437 0.4437 0.5524 0.5524 1.6256 1.6256 1.9761 1.9761 2.2298 2.2298 2.5785 2.5785 4.4025 4.4025 5.4960 5.4960 5.8050 5.8050 10.0112 10.0112 12.1746 12.1746 k = 0.5000-0.1501 0.5062 ( 7438 PWs) bands (ev): -40.7878 -40.7878 -40.1911 -40.1911 -40.1878 -40.1878 0.4501 0.4501 0.5524 0.5524 1.6328 1.6328 1.9708 1.9708 2.2186 2.2186 2.5622 2.5622 4.4332 4.4332 5.4787 5.4787 5.7949 5.7949 10.1053 10.1053 12.2247 12.2247 k = 0.5000-0.1386 0.5144 ( 7426 PWs) bands (ev): -40.7878 -40.7878 -40.1910 -40.1910 -40.1879 -40.1879 0.4566 0.4566 0.5522 0.5522 1.6408 1.6408 1.9646 1.9646 2.2069 2.2069 2.5462 2.5462 4.4654 4.4654 5.4590 5.4590 5.7855 5.7855 10.2052 10.2052 12.2791 12.2791 k = 0.5000-0.1270 0.5226 ( 7426 PWs) bands (ev): -40.7878 -40.7878 -40.1909 -40.1909 -40.1880 -40.1880 0.4632 0.4632 0.5519 0.5519 1.6497 1.6497 1.9576 1.9576 2.1948 2.1948 2.5310 2.5310 4.4990 4.4990 5.4371 5.4371 5.7769 5.7769 10.3102 10.3102 12.3379 12.3379 k = 0.5000-0.1155 0.5307 ( 7438 PWs) bands (ev): -40.7878 -40.7878 -40.1908 -40.1908 -40.1881 -40.1881 0.4699 0.4699 0.5515 0.5515 1.6595 1.6595 1.9496 1.9496 2.1826 2.1826 2.5167 2.5167 4.5336 4.5336 5.4131 5.4131 5.7693 5.7693 10.4194 10.4194 12.4010 12.4010 k = 0.5000-0.1039 0.5389 ( 7434 PWs) bands (ev): -40.7878 -40.7878 -40.1906 -40.1906 -40.1882 -40.1882 0.4765 0.4765 0.5509 0.5509 1.6702 1.6702 1.9405 1.9405 2.1705 2.1705 2.5035 2.5035 4.5690 4.5690 5.3872 5.3872 5.7627 5.7627 10.5318 10.5318 12.4685 12.4685 k = 0.5000-0.0924 0.5471 ( 7434 PWs) bands (ev): -40.7878 -40.7878 -40.1905 -40.1905 -40.1883 -40.1883 0.4830 0.4830 0.5501 0.5501 1.6819 1.6819 1.9303 1.9303 2.1589 2.1589 2.4916 2.4916 4.6047 4.6047 5.3598 5.3598 5.7569 5.7569 10.6464 10.6464 12.5402 12.5402 k = 0.5000-0.0808 0.5552 ( 7442 PWs) bands (ev): -40.7879 -40.7879 -40.1904 -40.1904 -40.1885 -40.1885 0.4893 0.4893 0.5492 0.5492 1.6945 1.6945 1.9187 1.9187 2.1481 2.1481 2.4811 2.4811 4.6403 4.6403 5.3314 5.3314 5.7521 5.7521 10.7615 10.7615 12.6161 12.6161 k = 0.5000-0.0693 0.5634 ( 7446 PWs) bands (ev): -40.7879 -40.7879 -40.1903 -40.1903 -40.1886 -40.1886 0.4953 0.4953 0.5480 0.5480 1.7080 1.7080 1.9059 1.9059 2.1383 2.1383 2.4720 2.4720 4.6753 4.6753 5.3025 5.3025 5.7481 5.7481 10.8750 10.8750 12.6962 12.6962 k = 0.5000-0.0577 0.5715 ( 7454 PWs) bands (ev): -40.7879 -40.7879 -40.1901 -40.1901 -40.1887 -40.1887 0.5009 0.5009 0.5467 0.5467 1.7223 1.7223 1.8919 1.8919 2.1298 2.1298 2.4643 2.4643 4.7090 4.7090 5.2740 5.2740 5.7448 5.7448 10.9844 10.9844 12.7803 12.7803 k = 0.5000-0.0462 0.5797 ( 7458 PWs) bands (ev): -40.7879 -40.7879 -40.1900 -40.1900 -40.1889 -40.1889 0.5060 0.5060 0.5451 0.5451 1.7373 1.7373 1.8770 1.8770 2.1227 2.1227 2.4580 2.4580 4.7402 4.7402 5.2468 5.2468 5.7422 5.7422 11.0859 11.0859 12.8681 12.8681 k = 0.5000-0.0346 0.5879 ( 7464 PWs) bands (ev): -40.7879 -40.7879 -40.1899 -40.1899 -40.1890 -40.1890 0.5104 0.5104 0.5436 0.5436 1.7529 1.7529 1.8613 1.8613 2.1171 2.1171 2.4532 2.4532 4.7678 4.7678 5.2224 5.2224 5.7402 5.7402 11.1749 11.1749 12.9588 12.9588 k = 0.5000-0.0231 0.5960 ( 7464 PWs) bands (ev): -40.7879 -40.7879 -40.1897 -40.1897 -40.1892 -40.1892 0.5140 0.5140 0.5421 0.5421 1.7685 1.7685 1.8454 1.8454 2.1131 2.1131 2.4497 2.4497 4.7898 4.7898 5.2026 5.2026 5.7389 5.7389 11.2455 11.2455 13.0494 13.0494 k = 0.5000-0.0115 0.6042 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1896 -40.1896 -40.1893 -40.1893 0.5164 0.5164 0.5409 0.5409 1.7830 1.7830 1.8308 1.8308 2.1107 2.1107 2.4477 2.4477 4.8043 4.8043 5.1894 5.1894 5.7380 5.7380 11.2913 11.2913 13.1139 13.1139 k = 0.5000-0.0000 0.6124 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.5172 0.5172 0.5405 0.5405 1.7907 1.7907 1.8230 1.8230 2.1099 2.1099 2.4470 2.4470 4.8094 4.8094 5.1848 5.1848 5.7378 5.7378 11.3073 11.3073 13.1146 13.1146 k = 0.5000-0.0000 0.6124 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.5172 0.5172 0.5405 0.5405 1.7907 1.7907 1.8230 1.8230 2.1099 2.1099 2.4470 2.4470 4.8094 4.8094 5.1848 5.1848 5.7378 5.7378 11.3073 11.3073 13.1146 13.1146 k = 0.4931 0.0120 0.6124 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1893 -40.1893 0.5165 0.5165 0.5409 0.5409 1.7840 1.7840 1.8295 1.8295 2.1100 2.1100 2.4465 2.4465 4.8069 4.8069 5.1851 5.1851 5.7435 5.7435 11.2990 11.2990 13.0866 13.0866 k = 0.4861 0.0241 0.6124 ( 7452 PWs) bands (ev): -40.7879 -40.7879 -40.1896 -40.1896 -40.1892 -40.1892 0.5145 0.5145 0.5421 0.5421 1.7712 1.7712 1.8419 1.8419 2.1103 2.1103 2.4451 2.4451 4.8002 4.8002 5.1845 5.1845 5.7610 5.7610 11.2741 11.2741 13.0232 13.0232 k = 0.4792 0.0361 0.6124 ( 7462 PWs) bands (ev): -40.7879 -40.7879 -40.1897 -40.1897 -40.1892 -40.1892 0.5115 0.5115 0.5438 0.5438 1.7574 1.7574 1.8553 1.8553 2.1108 2.1108 2.4429 2.4429 4.7906 4.7906 5.1813 5.1813 5.7901 5.7901 11.2329 11.2329 12.9594 12.9594 k = 0.4722 0.0481 0.6124 ( 7460 PWs) bands (ev): -40.7879 -40.7879 -40.1898 -40.1898 -40.1891 -40.1891 0.5078 0.5078 0.5458 0.5458 1.7438 1.7438 1.8686 1.8686 2.1118 2.1118 2.4397 2.4397 4.7791 4.7791 5.1750 5.1750 5.8295 5.8295 11.1770 11.1770 12.9041 12.9041 k = 0.4653 0.0601 0.6124 ( 7454 PWs) bands (ev): -40.7879 -40.7879 -40.1899 -40.1899 -40.1890 -40.1890 0.5036 0.5036 0.5479 0.5479 1.7309 1.7309 1.8813 1.8813 2.1131 2.1131 2.4358 2.4358 4.7667 4.7667 5.1657 5.1657 5.8773 5.8773 11.1090 11.1090 12.8585 12.8585 k = 0.4583 0.0722 0.6124 ( 7449 PWs) bands (ev): -40.7879 -40.7879 -40.1899 -40.1899 -40.1889 -40.1889 0.4990 0.4990 0.5500 0.5500 1.7190 1.7190 1.8932 1.8932 2.1150 2.1150 2.4310 2.4310 4.7540 4.7540 5.1542 5.1542 5.9313 5.9313 11.0318 11.0318 12.8215 12.8215 k = 0.4514 0.0842 0.6124 ( 7447 PWs) bands (ev): -40.7879 -40.7879 -40.1900 -40.1900 -40.1889 -40.1889 0.4943 0.4943 0.5520 0.5520 1.7080 1.7080 1.9043 1.9043 2.1174 2.1174 2.4256 2.4256 4.7415 4.7415 5.1414 5.1414 5.9896 5.9896 10.9485 10.9485 12.7918 12.7918 k = 0.4444 0.0962 0.6124 ( 7450 PWs) bands (ev): -40.7879 -40.7879 -40.1901 -40.1901 -40.1888 -40.1888 0.4895 0.4895 0.5540 0.5540 1.6980 1.6980 1.9144 1.9144 2.1205 2.1205 2.4196 2.4196 4.7296 4.7296 5.1280 5.1280 6.0501 6.0501 10.8621 10.8621 12.7680 12.7680 k = 0.4375 0.1083 0.6124 ( 7440 PWs) bands (ev): -40.7879 -40.7879 -40.1901 -40.1901 -40.1887 -40.1887 0.4848 0.4848 0.5557 0.5557 1.6892 1.6892 1.9235 1.9235 2.1242 2.1242 2.4131 2.4131 4.7184 4.7184 5.1146 5.1146 6.1111 6.1111 10.7753 10.7753 12.7488 12.7488 k = 0.4306 0.1203 0.6124 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1902 -40.1902 -40.1887 -40.1887 0.4803 0.4803 0.5574 0.5574 1.6814 1.6814 1.9315 1.9315 2.1285 2.1285 2.4062 2.4062 4.7081 4.7081 5.1018 5.1018 6.1708 6.1708 10.6906 10.6906 12.7334 12.7334 k = 0.4236 0.1323 0.6124 ( 7450 PWs) bands (ev): -40.7879 -40.7879 -40.1902 -40.1902 -40.1886 -40.1886 0.4761 0.4761 0.5588 0.5588 1.6747 1.6747 1.9383 1.9383 2.1332 2.1332 2.3993 2.3993 4.6988 4.6988 5.0898 5.0898 6.2280 6.2280 10.6102 10.6102 12.7210 12.7210 k = 0.4167 0.1443 0.6124 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1903 -40.1903 -40.1886 -40.1886 0.4722 0.4722 0.5601 0.5601 1.6689 1.6689 1.9441 1.9441 2.1383 2.1383 2.3923 2.3923 4.6907 4.6907 5.0790 5.0790 6.2810 6.2810 10.5362 10.5362 12.7111 12.7111 k = 0.4097 0.1564 0.6124 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1903 -40.1903 -40.1886 -40.1886 0.4688 0.4688 0.5612 0.5612 1.6642 1.6642 1.9488 1.9488 2.1434 2.1434 2.3857 2.3857 4.6838 4.6838 5.0696 5.0696 6.3286 6.3286 10.4701 10.4701 12.7032 12.7032 k = 0.4028 0.1684 0.6124 ( 7445 PWs) bands (ev): -40.7879 -40.7879 -40.1903 -40.1903 -40.1885 -40.1885 0.4659 0.4659 0.5621 0.5621 1.6604 1.6604 1.9525 1.9525 2.1483 2.1483 2.3796 2.3796 4.6781 4.6781 5.0617 5.0617 6.3696 6.3696 10.4137 10.4137 12.6970 12.6970 k = 0.3958 0.1804 0.6124 ( 7445 PWs) bands (ev): -40.7879 -40.7879 -40.1903 -40.1903 -40.1885 -40.1885 0.4635 0.4635 0.5627 0.5627 1.6574 1.6574 1.9552 1.9552 2.1526 2.1526 2.3744 2.3744 4.6736 4.6736 5.0555 5.0555 6.4027 6.4027 10.3683 10.3683 12.6925 12.6925 k = 0.3889 0.1925 0.6124 ( 7453 PWs) bands (ev): -40.7879 -40.7879 -40.1904 -40.1904 -40.1885 -40.1885 0.4618 0.4618 0.5632 0.5632 1.6554 1.6554 1.9571 1.9571 2.1560 2.1560 2.3705 2.3705 4.6704 4.6704 5.0510 5.0510 6.4272 6.4272 10.3350 10.3350 12.6893 12.6893 k = 0.3819 0.2045 0.6124 ( 7464 PWs) bands (ev): -40.7879 -40.7879 -40.1904 -40.1904 -40.1885 -40.1885 0.4608 0.4608 0.5635 0.5635 1.6542 1.6542 1.9583 1.9583 2.1582 2.1582 2.3679 2.3679 4.6685 4.6685 5.0483 5.0483 6.4421 6.4421 10.3147 10.3147 12.6874 12.6874 k = 0.3750 0.2165 0.6124 ( 7454 PWs) bands (ev): -40.7879 -40.7879 -40.1904 -40.1904 -40.1885 -40.1885 0.4604 0.4604 0.5636 0.5636 1.6538 1.6538 1.9586 1.9586 2.1590 2.1590 2.3671 2.3671 4.6678 4.6678 5.0474 5.0474 6.4472 6.4472 10.3079 10.3079 12.6868 12.6868 k = 0.3750 0.2165 0.6124 ( 7454 PWs) bands (ev): -40.7879 -40.7879 -40.1904 -40.1904 -40.1885 -40.1885 0.4604 0.4604 0.5636 0.5636 1.6538 1.6538 1.9586 1.9586 2.1590 2.1590 2.3671 2.3671 4.6678 4.6678 5.0474 5.0474 6.4472 6.4472 10.3079 10.3079 12.6868 12.6868 k = 0.3679 0.2124 0.6008 ( 7470 PWs) bands (ev): -40.7879 -40.7879 -40.1902 -40.1902 -40.1886 -40.1886 0.4620 0.4620 0.5649 0.5649 1.6545 1.6545 1.9543 1.9543 2.1472 2.1472 2.3386 2.3386 4.7058 4.7058 5.0219 5.0219 6.5232 6.5232 10.3569 10.3569 12.7727 12.7727 k = 0.3608 0.2083 0.5893 ( 7466 PWs) bands (ev): -40.7879 -40.7879 -40.1901 -40.1901 -40.1888 -40.1888 0.4631 0.4631 0.5660 0.5660 1.6527 1.6527 1.9492 1.9492 2.1356 2.1356 2.3117 2.3117 4.7377 4.7377 5.0088 5.0088 6.6028 6.6028 10.4031 10.4031 12.8582 12.8582 k = 0.3538 0.2043 0.5777 ( 7458 PWs) bands (ev): -40.7879 -40.7879 -40.1899 -40.1899 -40.1889 -40.1889 0.4638 0.4638 0.5668 0.5668 1.6479 1.6479 1.9433 1.9433 2.1242 2.1242 2.2871 2.2871 4.7596 4.7596 5.0124 5.0124 6.6856 6.6856 10.4467 10.4467 12.9413 12.9413 k = 0.3467 0.2002 0.5662 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1898 -40.1898 -40.1891 -40.1891 0.4641 0.4641 0.5673 0.5673 1.6392 1.6392 1.9364 1.9364 2.1132 2.1132 2.2654 2.2654 4.7701 4.7701 5.0347 5.0347 6.7717 6.7717 10.4878 10.4878 13.0200 13.0200 k = 0.3396 0.1961 0.5546 ( 7472 PWs) bands (ev): -40.7879 -40.7879 -40.1896 -40.1896 -40.1892 -40.1892 0.4641 0.4641 0.5675 0.5675 1.6260 1.6260 1.9286 1.9286 2.1025 2.1025 2.2472 2.2472 4.7724 4.7724 5.0729 5.0729 6.8609 6.8609 10.5266 10.5266 13.0919 13.0919 k = 0.3325 0.1920 0.5430 ( 7462 PWs) bands (ev): -40.7880 -40.7880 -40.1894 -40.1894 -40.1894 -40.1894 0.4638 0.4638 0.5673 0.5673 1.6077 1.6077 1.9201 1.9201 2.0920 2.0920 2.2328 2.2328 4.7716 4.7716 5.1222 5.1222 6.9531 6.9531 10.5633 10.5633 13.1548 13.1548 k = 0.3255 0.1879 0.5315 ( 7476 PWs) bands (ev): -40.7880 -40.7880 -40.1896 -40.1896 -40.1893 -40.1893 0.4631 0.4631 0.5666 0.5666 1.5840 1.5840 1.9114 1.9114 2.0817 2.0817 2.2221 2.2221 4.7716 4.7716 5.1791 5.1791 7.0482 7.0482 10.5981 10.5981 13.2064 13.2064 k = 0.3184 0.1838 0.5199 ( 7480 PWs) bands (ev): -40.7880 -40.7880 -40.1898 -40.1898 -40.1891 -40.1891 0.4623 0.4623 0.5655 0.5655 1.5548 1.5548 1.9031 1.9031 2.0713 2.0713 2.2148 2.2148 4.7751 4.7751 5.2414 5.2414 7.1461 7.1461 10.6314 10.6314 13.2434 13.2434 k = 0.3113 0.1797 0.5084 ( 7488 PWs) bands (ev): -40.7880 -40.7880 -40.1899 -40.1899 -40.1889 -40.1889 0.4612 0.4612 0.5639 0.5639 1.5202 1.5202 1.8955 1.8955 2.0608 2.0608 2.2104 2.2104 4.7835 4.7835 5.3079 5.3079 7.2467 7.2467 10.6634 10.6634 13.2573 13.2573 k = 0.3042 0.1757 0.4968 ( 7484 PWs) bands (ev): -40.7880 -40.7880 -40.1901 -40.1901 -40.1887 -40.1887 0.4599 0.4599 0.5619 0.5619 1.4809 1.4809 1.8888 1.8888 2.0501 2.0501 2.2080 2.2080 4.7978 4.7978 5.3777 5.3777 7.3499 7.3499 10.6943 10.6943 13.2164 13.2164 k = 0.2972 0.1716 0.4853 ( 7480 PWs) bands (ev): -40.7881 -40.7881 -40.1903 -40.1903 -40.1885 -40.1885 0.4585 0.4585 0.5594 0.5594 1.4373 1.4373 1.8831 1.8831 2.0394 2.0394 2.2070 2.2070 4.8186 4.8186 5.4506 5.4506 7.4556 7.4556 10.7243 10.7243 13.1126 13.1126 k = 0.2901 0.1675 0.4737 ( 7474 PWs) bands (ev): -40.7881 -40.7881 -40.1905 -40.1905 -40.1883 -40.1883 0.4569 0.4569 0.5565 0.5565 1.3903 1.3903 1.8784 1.8784 2.0287 2.0287 2.2066 2.2066 4.8462 4.8462 5.5263 5.5263 7.5638 7.5638 10.7535 10.7535 12.9868 12.9868 k = 0.2830 0.1634 0.4622 ( 7482 PWs) bands (ev): -40.7881 -40.7881 -40.1907 -40.1907 -40.1881 -40.1881 0.4551 0.4551 0.5532 0.5532 1.3404 1.3404 1.8747 1.8747 2.0180 2.0180 2.2063 2.2063 4.8810 4.8810 5.6045 5.6045 7.6743 7.6743 10.7823 10.7823 12.8551 12.8551 k = 0.2759 0.1593 0.4506 ( 7476 PWs) bands (ev): -40.7881 -40.7881 -40.1908 -40.1908 -40.1879 -40.1879 0.4532 0.4532 0.5495 0.5495 1.2882 1.2882 1.8718 1.8718 2.0073 2.0073 2.2058 2.2058 4.9230 4.9230 5.6852 5.6852 7.7872 7.7872 10.8107 10.8107 12.7220 12.7220 k = 0.2689 0.1552 0.4391 ( 7470 PWs) bands (ev): -40.7882 -40.7882 -40.1910 -40.1910 -40.1877 -40.1877 0.4510 0.4510 0.5454 0.5454 1.2344 1.2344 1.8696 1.8696 1.9968 1.9968 2.2046 2.2046 4.9722 4.9722 5.7682 5.7682 7.9022 7.9022 10.8389 10.8389 12.5893 12.5893 k = 0.2618 0.1511 0.4275 ( 7466 PWs) bands (ev): -40.7882 -40.7882 -40.1912 -40.1912 -40.1875 -40.1875 0.4487 0.4487 0.5409 0.5409 1.1794 1.1794 1.8681 1.8681 1.9864 1.9864 2.2025 2.2025 5.0287 5.0287 5.8536 5.8536 8.0195 8.0195 10.8669 10.8669 12.4578 12.4578 k = 0.2547 0.1471 0.4160 ( 7462 PWs) bands (ev): -40.7882 -40.7882 -40.1914 -40.1914 -40.1873 -40.1873 0.4461 0.4461 0.5361 0.5361 1.1237 1.1237 1.8672 1.8672 1.9762 1.9762 2.1995 2.1995 5.0922 5.0922 5.9412 5.9412 8.1387 8.1387 10.8949 10.8949 12.3280 12.3280 k = 0.2476 0.1430 0.4044 ( 7462 PWs) bands (ev): -40.7883 -40.7883 -40.1915 -40.1915 -40.1871 -40.1871 0.4432 0.4432 0.5309 0.5309 1.0677 1.0677 1.8669 1.8669 1.9662 1.9662 2.1956 2.1956 5.1627 5.1627 6.0310 6.0310 8.2600 8.2600 10.9228 10.9228 12.2003 12.2003 k = 0.2406 0.1389 0.3928 ( 7460 PWs) bands (ev): -40.7883 -40.7883 -40.1917 -40.1917 -40.1869 -40.1869 0.4398 0.4398 0.5254 0.5254 1.0119 1.0119 1.8670 1.8670 1.9564 1.9564 2.1906 2.1906 5.2399 5.2399 6.1230 6.1230 8.3831 8.3831 10.9507 10.9507 12.0751 12.0751 k = 0.2335 0.1348 0.3813 ( 7462 PWs) bands (ev): -40.7883 -40.7883 -40.1919 -40.1919 -40.1867 -40.1867 0.4359 0.4359 0.5195 0.5195 0.9567 0.9567 1.8675 1.8675 1.9469 1.9469 2.1847 2.1847 5.3235 5.3235 6.2171 6.2171 8.5080 8.5080 10.9785 10.9785 11.9528 11.9528 k = 0.2264 0.1307 0.3697 ( 7462 PWs) bands (ev): -40.7884 -40.7884 -40.1921 -40.1921 -40.1865 -40.1865 0.4311 0.4311 0.5135 0.5135 0.9025 0.9025 1.8683 1.8683 1.9378 1.9378 2.1780 2.1780 5.4133 5.4133 6.3134 6.3134 8.6346 8.6346 11.0058 11.0058 11.8338 11.8338 k = 0.2193 0.1266 0.3582 ( 7464 PWs) bands (ev): -40.7884 -40.7884 -40.1923 -40.1923 -40.1863 -40.1863 0.4251 0.4251 0.5072 0.5072 0.8499 0.8499 1.8692 1.8692 1.9292 1.9292 2.1706 2.1706 5.5090 5.5090 6.4118 6.4118 8.7628 8.7628 11.0322 11.0322 11.7189 11.7189 k = 0.2123 0.1226 0.3466 ( 7462 PWs) bands (ev): -40.7885 -40.7885 -40.1924 -40.1924 -40.1860 -40.1860 0.4175 0.4175 0.5009 0.5009 0.7995 0.7995 1.8699 1.8699 1.9214 1.9214 2.1626 2.1626 5.6104 5.6104 6.5124 6.5124 8.8925 8.8925 11.0565 11.0565 11.6095 11.6095 k = 0.2052 0.1185 0.3351 ( 7462 PWs) bands (ev): -40.7885 -40.7885 -40.1926 -40.1926 -40.1859 -40.1859 0.4075 0.4075 0.4946 0.4946 0.7520 0.7520 1.8701 1.8701 1.9146 1.9146 2.1541 2.1541 5.7171 5.7171 6.6150 6.6150 9.0234 9.0234 11.0765 11.0765 11.5081 11.5081 k = 0.1981 0.1144 0.3235 ( 7471 PWs) bands (ev): -40.7886 -40.7886 -40.1928 -40.1928 -40.1857 -40.1857 0.3944 0.3944 0.4886 0.4886 0.7082 0.7082 1.8692 1.8692 1.9095 1.9095 2.1453 2.1453 5.8288 5.8288 6.7196 6.7196 9.1555 9.1555 11.0866 11.0866 11.4204 11.4204 k = 0.1910 0.1103 0.3120 ( 7463 PWs) bands (ev): -40.7886 -40.7886 -40.1929 -40.1929 -40.1855 -40.1855 0.3772 0.3772 0.4831 0.4831 0.6688 0.6688 1.8666 1.8666 1.9067 1.9067 2.1362 2.1362 5.9452 5.9452 6.8264 6.8264 9.2885 9.2885 11.0762 11.0762 11.3573 11.3573 k = 0.1840 0.1062 0.3004 ( 7467 PWs) bands (ev): -40.7886 -40.7886 -40.1931 -40.1931 -40.1853 -40.1853 0.3555 0.3555 0.4782 0.4782 0.6346 0.6346 1.8621 1.8621 1.9062 1.9062 2.1271 2.1271 6.0660 6.0660 6.9351 6.9351 9.4221 9.4221 11.0349 11.0349 11.3296 11.3296 k = 0.1769 0.1021 0.2889 ( 7459 PWs) bands (ev): -40.7887 -40.7887 -40.1933 -40.1933 -40.1851 -40.1851 0.3290 0.3290 0.4739 0.4739 0.6059 0.6059 1.8562 1.8562 1.9076 1.9076 2.1179 2.1179 6.1910 6.1910 7.0459 7.0459 9.5559 9.5559 10.9683 10.9683 11.3320 11.3320 k = 0.1698 0.0980 0.2773 ( 7465 PWs) bands (ev): -40.7887 -40.7887 -40.1934 -40.1934 -40.1849 -40.1849 0.2982 0.2982 0.4702 0.4702 0.5822 0.5822 1.8493 1.8493 1.9103 1.9103 2.1089 2.1089 6.3198 6.3198 7.1587 7.1587 9.6892 9.6892 10.8903 10.8903 11.3510 11.3510 k = 0.1627 0.0940 0.2657 ( 7463 PWs) bands (ev): -40.7888 -40.7888 -40.1936 -40.1936 -40.1847 -40.1847 0.2640 0.2640 0.4670 0.4670 0.5629 0.5629 1.8420 1.8420 1.9139 1.9139 2.1000 2.1000 6.4520 6.4520 7.2734 7.2734 9.8209 9.8209 10.8104 10.8104 11.3783 11.3783 k = 0.1557 0.0899 0.2542 ( 7471 PWs) bands (ev): -40.7888 -40.7888 -40.1937 -40.1937 -40.1845 -40.1845 0.2274 0.2274 0.4643 0.4643 0.5471 0.5471 1.8345 1.8345 1.9182 1.9182 2.0914 2.0914 6.5874 6.5874 7.3901 7.3901 9.9491 9.9491 10.7343 10.7343 11.4101 11.4101 k = 0.1486 0.0858 0.2426 ( 7471 PWs) bands (ev): -40.7889 -40.7889 -40.1939 -40.1939 -40.1844 -40.1844 0.1896 0.1896 0.4620 0.4620 0.5340 0.5340 1.8269 1.8269 1.9229 1.9229 2.0831 2.0831 6.7257 6.7257 7.5087 7.5087 10.0695 10.0695 10.6678 10.6678 11.4443 11.4443 k = 0.1415 0.0817 0.2311 ( 7467 PWs) bands (ev): -40.7889 -40.7889 -40.1940 -40.1940 -40.1842 -40.1842 0.1512 0.1512 0.4600 0.4600 0.5229 0.5229 1.8194 1.8194 1.9279 1.9279 2.0752 2.0752 6.8664 6.8664 7.6292 7.6292 10.1716 10.1716 10.6221 10.6221 11.4800 11.4800 k = 0.1344 0.0776 0.2195 ( 7479 PWs) bands (ev): -40.7890 -40.7890 -40.1941 -40.1941 -40.1840 -40.1840 0.1130 0.1130 0.4582 0.4582 0.5134 0.5134 1.8120 1.8120 1.9331 1.9331 2.0676 2.0676 7.0092 7.0092 7.7516 7.7516 10.2341 10.2341 10.6186 10.6186 11.5163 11.5163 k = 0.1274 0.0735 0.2080 ( 7485 PWs) bands (ev): -40.7890 -40.7890 -40.1943 -40.1943 -40.1839 -40.1839 0.0754 0.0754 0.4566 0.4566 0.5051 0.5051 1.8047 1.8047 1.9385 1.9385 2.0605 2.0605 7.1538 7.1538 7.8756 7.8756 10.2404 10.2404 10.6742 10.6742 11.5520 11.5520 k = 0.1203 0.0694 0.1964 ( 7485 PWs) bands (ev): -40.7891 -40.7891 -40.1944 -40.1944 -40.1837 -40.1837 0.0389 0.0389 0.4552 0.4552 0.4977 0.4977 1.7976 1.7976 1.9439 1.9439 2.0539 2.0539 7.2995 7.2995 8.0014 8.0014 10.2077 10.2077 10.7713 10.7713 11.5852 11.5852 k = 0.1132 0.0654 0.1849 ( 7481 PWs) bands (ev): -40.7891 -40.7891 -40.1945 -40.1945 -40.1836 -40.1836 0.0036 0.0036 0.4539 0.4539 0.4910 0.4910 1.7908 1.7908 1.9494 1.9494 2.0477 2.0477 7.4460 7.4460 8.1288 8.1288 10.1591 10.1591 10.8865 10.8865 11.6117 11.6117 k = 0.1061 0.0613 0.1733 ( 7481 PWs) bands (ev): -40.7892 -40.7892 -40.1946 -40.1946 -40.1835 -40.1835 -0.0302 -0.0302 0.4527 0.4527 0.4850 0.4850 1.7843 1.7843 1.9549 1.9549 2.0419 2.0419 7.5927 7.5927 8.2576 8.2576 10.1060 10.1060 11.0079 11.0079 11.6253 11.6253 k = 0.0991 0.0572 0.1618 ( 7483 PWs) bands (ev): -40.7892 -40.7892 -40.1947 -40.1947 -40.1833 -40.1833 -0.0623 -0.0623 0.4517 0.4517 0.4796 0.4796 1.7781 1.7781 1.9602 1.9602 2.0367 2.0367 7.7389 7.7389 8.3877 8.3877 10.0531 10.0531 11.1300 11.1300 11.6236 11.6236 k = 0.0920 0.0531 0.1502 ( 7499 PWs) bands (ev): -40.7892 -40.7892 -40.1948 -40.1948 -40.1832 -40.1832 -0.0926 -0.0926 0.4507 0.4507 0.4746 0.4746 1.7722 1.7722 1.9655 1.9655 2.0318 2.0318 7.8839 7.8839 8.5188 8.5188 10.0027 10.0027 11.2495 11.2495 11.6122 11.6122 k = 0.0849 0.0490 0.1387 ( 7499 PWs) bands (ev): -40.7893 -40.7893 -40.1949 -40.1949 -40.1831 -40.1831 -0.1210 -0.1210 0.4498 0.4498 0.4701 0.4701 1.7666 1.7666 1.9705 1.9705 2.0274 2.0274 8.0268 8.0268 8.6507 8.6507 9.9560 9.9560 11.3635 11.3635 11.5969 11.5969 k = 0.0778 0.0449 0.1271 ( 7493 PWs) bands (ev): -40.7893 -40.7893 -40.1950 -40.1950 -40.1830 -40.1830 -0.1474 -0.1474 0.4490 0.4490 0.4660 0.4660 1.7615 1.7615 1.9754 1.9754 2.0235 2.0235 8.1666 8.1666 8.7829 8.7829 9.9139 9.9139 11.4682 11.4682 11.5815 11.5815 k = 0.0708 0.0409 0.1155 ( 7497 PWs) bands (ev): -40.7893 -40.7893 -40.1950 -40.1950 -40.1829 -40.1829 -0.1717 -0.1717 0.4483 0.4483 0.4622 0.4622 1.7567 1.7567 1.9800 1.9800 2.0199 2.0199 8.3021 8.3021 8.9148 8.9148 9.8772 9.8772 11.5448 11.5448 11.5825 11.5825 k = 0.0637 0.0368 0.1040 ( 7495 PWs) bands (ev): -40.7894 -40.7894 -40.1951 -40.1951 -40.1829 -40.1829 -0.1938 -0.1938 0.4476 0.4476 0.4589 0.4589 1.7523 1.7523 1.9843 1.9843 2.0168 2.0168 8.4318 8.4318 9.0457 9.0457 9.8465 9.8465 11.5407 11.5407 11.6482 11.6482 k = 0.0566 0.0327 0.0924 ( 7479 PWs) bands (ev): -40.7894 -40.7894 -40.1952 -40.1952 -40.1828 -40.1828 -0.2137 -0.2137 0.4470 0.4470 0.4559 0.4559 1.7484 1.7484 1.9882 1.9882 2.0140 2.0140 8.5539 8.5539 9.1745 9.1745 9.8227 9.8227 11.5253 11.5253 11.7018 11.7018 k = 0.0495 0.0286 0.0809 ( 7479 PWs) bands (ev): -40.7894 -40.7894 -40.1952 -40.1952 -40.1827 -40.1827 -0.2314 -0.2314 0.4465 0.4465 0.4533 0.4533 1.7448 1.7448 1.9918 1.9918 2.0116 2.0116 8.6666 8.6666 9.2998 9.2998 9.8063 9.8063 11.5089 11.5089 11.7160 11.7160 k = 0.0425 0.0245 0.0693 ( 7479 PWs) bands (ev): -40.7894 -40.7894 -40.1953 -40.1953 -40.1826 -40.1826 -0.2468 -0.2468 0.4460 0.4460 0.4510 0.4510 1.7418 1.7418 1.9949 1.9949 2.0095 2.0095 8.7676 8.7676 9.4197 9.4197 9.7979 9.7979 11.4919 11.4919 11.6806 11.6806 k = 0.0354 0.0204 0.0578 ( 7467 PWs) bands (ev): -40.7894 -40.7894 -40.1953 -40.1953 -40.1826 -40.1826 -0.2599 -0.2599 0.4456 0.4456 0.4491 0.4491 1.7392 1.7392 1.9977 1.9977 2.0078 2.0078 8.8547 8.8547 9.5317 9.5317 9.7974 9.7974 11.4740 11.4740 11.6195 11.6195 k = 0.0283 0.0163 0.0462 ( 7459 PWs) bands (ev): -40.7894 -40.7894 -40.1953 -40.1953 -40.1825 -40.1825 -0.2707 -0.2707 0.4453 0.4453 0.4475 0.4475 1.7370 1.7370 1.9999 1.9999 2.0065 2.0065 8.9262 8.9262 9.6326 9.6326 9.8040 9.8040 11.4551 11.4551 11.5533 11.5533 k = 0.0212 0.0123 0.0347 ( 7447 PWs) bands (ev): -40.7895 -40.7895 -40.1953 -40.1953 -40.1825 -40.1825 -0.2790 -0.2790 0.4451 0.4451 0.4463 0.4463 1.7354 1.7354 2.0017 2.0017 2.0054 2.0054 8.9812 8.9812 9.7186 9.7186 9.8154 9.8154 11.4357 11.4357 11.4924 11.4924 k = 0.0142 0.0082 0.0231 ( 7431 PWs) bands (ev): -40.7895 -40.7895 -40.1954 -40.1954 -40.1825 -40.1825 -0.2850 -0.2850 0.4449 0.4449 0.4454 0.4454 1.7342 1.7342 2.0030 2.0030 2.0046 2.0046 9.0196 9.0196 9.7849 9.7849 9.8280 9.8280 11.4180 11.4180 11.4433 11.4434 k = 0.0071 0.0041 0.0116 ( 7391 PWs) bands (ev): -40.7894 -40.7894 -40.1954 -40.1954 -40.1824 -40.1824 -0.2886 -0.2886 0.4448 0.4448 0.4449 0.4449 1.7334 1.7334 2.0038 2.0038 2.0042 2.0042 9.0421 9.0421 9.8271 9.8271 9.8379 9.8379 11.4052 11.4052 11.4115 11.4115 k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -40.7894 -40.7894 -40.1954 -40.1954 -40.1824 -40.1824 -0.2898 -0.2898 0.4448 0.4448 0.4448 0.4448 1.7332 1.7332 2.0040 2.0040 2.0040 2.0040 9.0495 9.0495 9.8416 9.8416 9.8416 9.8416 11.4004 11.4004 11.4004 11.4005 k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -40.7894 -40.7894 -40.1954 -40.1954 -40.1824 -40.1824 -0.2898 -0.2898 0.4448 0.4448 0.4448 0.4448 1.7332 1.7332 2.0040 2.0040 2.0040 2.0040 9.0495 9.0495 9.8416 9.8416 9.8416 9.8416 11.4004 11.4004 11.4004 11.4005 k = 0.0114 0.0066 0.0046 ( 7391 PWs) bands (ev): -40.7894 -40.7894 -40.1954 -40.1954 -40.1824 -40.1824 -0.2887 -0.2887 0.4448 0.4448 0.4449 0.4449 1.7334 1.7334 2.0038 2.0038 2.0042 2.0042 9.0423 9.0423 9.8271 9.8271 9.8385 9.8385 11.4053 11.4053 11.4108 11.4108 k = 0.0227 0.0131 0.0093 ( 7421 PWs) bands (ev): -40.7894 -40.7894 -40.1954 -40.1954 -40.1824 -40.1824 -0.2852 -0.2852 0.4448 0.4448 0.4455 0.4455 1.7341 1.7341 2.0030 2.0030 2.0046 2.0046 9.0204 9.0204 9.7862 9.7862 9.8293 9.8293 11.4197 11.4197 11.4397 11.4397 k = 0.0341 0.0197 0.0139 ( 7457 PWs) bands (ev): -40.7895 -40.7895 -40.1953 -40.1953 -40.1825 -40.1825 -0.2794 -0.2794 0.4450 0.4450 0.4464 0.4464 1.7353 1.7353 2.0018 2.0018 2.0053 2.0053 8.9823 8.9823 9.7255 9.7255 9.8144 9.8144 11.4430 11.4430 11.4809 11.4809 k = 0.0455 0.0262 0.0186 ( 7469 PWs) bands (ev): -40.7895 -40.7895 -40.1953 -40.1953 -40.1825 -40.1825 -0.2713 -0.2713 0.4451 0.4451 0.4476 0.4476 1.7369 1.7369 2.0001 2.0001 2.0064 2.0064 8.9261 8.9261 9.6539 9.6539 9.7944 9.7944 11.4743 11.4743 11.5273 11.5273 k = 0.0568 0.0328 0.0232 ( 7481 PWs) bands (ev): -40.7894 -40.7894 -40.1953 -40.1953 -40.1826 -40.1826 -0.2609 -0.2609 0.4453 0.4453 0.4493 0.4493 1.7390 1.7390 1.9979 1.9979 2.0077 2.0077 8.8499 8.8499 9.5794 9.5794 9.7700 9.7700 11.5121 11.5121 11.5725 11.5725 k = 0.0682 0.0394 0.0278 ( 7481 PWs) bands (ev): -40.7894 -40.7894 -40.1953 -40.1953 -40.1826 -40.1826 -0.2483 -0.2483 0.4456 0.4456 0.4513 0.4513 1.7415 1.7415 1.9953 1.9953 2.0093 2.0093 8.7532 8.7532 9.5081 9.5081 9.7419 9.7419 11.5547 11.5547 11.6111 11.6111 k = 0.0795 0.0459 0.0325 ( 7493 PWs) bands (ev): -40.7894 -40.7894 -40.1952 -40.1952 -40.1827 -40.1827 -0.2334 -0.2334 0.4458 0.4458 0.4537 0.4537 1.7444 1.7444 1.9923 1.9923 2.0112 2.0112 8.6369 8.6369 9.4429 9.4429 9.7110 9.7110 11.5995 11.5995 11.6374 11.6374 k = 0.0909 0.0525 0.0371 ( 7493 PWs) bands (ev): -40.7894 -40.7894 -40.1952 -40.1952 -40.1828 -40.1828 -0.2163 -0.2163 0.4461 0.4461 0.4564 0.4564 1.7478 1.7478 1.9889 1.9889 2.0134 2.0134 8.5038 8.5038 9.3845 9.3845 9.6777 9.6777 11.6431 11.6431 11.6458 11.6458 k = 0.1023 0.0590 0.0418 ( 7505 PWs) bands (ev): -40.7894 -40.7894 -40.1951 -40.1951 -40.1829 -40.1829 -0.1971 -0.1971 0.4464 0.4464 0.4597 0.4597 1.7516 1.7516 1.9853 1.9853 2.0159 2.0159 8.3573 8.3573 9.3318 9.3318 9.6429 9.6429 11.6345 11.6345 11.6808 11.6808 k = 0.1136 0.0656 0.0464 ( 7507 PWs) bands (ev): -40.7893 -40.7893 -40.1951 -40.1951 -40.1829 -40.1829 -0.1758 -0.1758 0.4467 0.4467 0.4633 0.4633 1.7557 1.7557 1.9814 1.9814 2.0188 2.0188 8.2007 8.2007 9.2835 9.2835 9.6070 9.6070 11.6066 11.6066 11.7063 11.7063 k = 0.1250 0.0722 0.0510 ( 7495 PWs) bands (ev): -40.7893 -40.7893 -40.1950 -40.1950 -40.1830 -40.1830 -0.1525 -0.1525 0.4469 0.4469 0.4674 0.4674 1.7602 1.7602 1.9773 1.9773 2.0219 2.0219 8.0368 8.0368 9.2383 9.2383 9.5705 9.5705 11.5670 11.5670 11.7134 11.7134 k = 0.1364 0.0787 0.0557 ( 7489 PWs) bands (ev): -40.7893 -40.7893 -40.1949 -40.1949 -40.1831 -40.1831 -0.1272 -0.1272 0.4472 0.4472 0.4721 0.4721 1.7650 1.7650 1.9731 1.9731 2.0254 2.0254 7.8679 7.8679 9.1954 9.1954 9.5338 9.5338 11.5193 11.5193 11.6989 11.6989 k = 0.1477 0.0853 0.0603 ( 7489 PWs) bands (ev): -40.7892 -40.7892 -40.1948 -40.1948 -40.1832 -40.1832 -0.1002 -0.1002 0.4475 0.4475 0.4773 0.4773 1.7700 1.7700 1.9689 1.9689 2.0291 2.0291 7.6955 7.6955 9.1539 9.1539 9.4972 9.4972 11.4661 11.4661 11.6640 11.6640 k = 0.1591 0.0919 0.0649 ( 7501 PWs) bands (ev): -40.7892 -40.7892 -40.1947 -40.1947 -40.1833 -40.1833 -0.0714 -0.0714 0.4477 0.4477 0.4833 0.4833 1.7753 1.7753 1.9648 1.9648 2.0332 2.0332 7.5209 7.5209 9.1135 9.1135 9.4610 9.4610 11.4090 11.4090 11.6132 11.6132 k = 0.1705 0.0984 0.0696 ( 7495 PWs) bands (ev): -40.7892 -40.7892 -40.1946 -40.1946 -40.1835 -40.1835 -0.0411 -0.0411 0.4479 0.4479 0.4900 0.4900 1.7806 1.7806 1.9610 1.9610 2.0376 2.0376 7.3452 7.3452 9.0739 9.0739 9.4253 9.4253 11.3493 11.3493 11.5512 11.5512 k = 0.1818 0.1050 0.0742 ( 7492 PWs) bands (ev): -40.7891 -40.7891 -40.1945 -40.1945 -40.1836 -40.1836 -0.0095 -0.0095 0.4480 0.4480 0.4976 0.4976 1.7859 1.7859 1.9575 1.9575 2.0422 2.0422 7.1691 7.1691 9.0348 9.0348 9.3905 9.3905 11.2881 11.2881 11.4817 11.4817 k = 0.1932 0.1115 0.0789 ( 7486 PWs) bands (ev): -40.7891 -40.7891 -40.1944 -40.1944 -40.1837 -40.1837 0.0232 0.0232 0.4481 0.4481 0.5062 0.5062 1.7911 1.7911 1.9547 1.9547 2.0472 2.0472 6.9931 6.9931 8.9963 8.9963 9.3566 9.3566 11.2260 11.2260 11.4075 11.4075 k = 0.2045 0.1181 0.0835 ( 7489 PWs) bands (ev): -40.7890 -40.7890 -40.1943 -40.1943 -40.1839 -40.1839 0.0567 0.0567 0.4481 0.4481 0.5163 0.5163 1.7959 1.7959 1.9526 1.9526 2.0524 2.0524 6.8178 6.8178 8.9581 8.9581 9.3238 9.3238 11.1638 11.1638 11.3304 11.3304 k = 0.2159 0.1247 0.0881 ( 7471 PWs) bands (ev): -40.7890 -40.7890 -40.1941 -40.1941 -40.1840 -40.1840 0.0906 0.0906 0.4481 0.4481 0.5279 0.5279 1.8003 1.8003 1.9516 1.9516 2.0579 2.0579 6.6436 6.6436 8.9204 8.9204 9.2921 9.2921 11.1020 11.1020 11.2517 11.2517 k = 0.2273 0.1312 0.0928 ( 7474 PWs) bands (ev): -40.7890 -40.7890 -40.1940 -40.1940 -40.1842 -40.1842 0.1244 0.1244 0.4480 0.4480 0.5415 0.5415 1.8040 1.8040 1.9520 1.9520 2.0636 2.0636 6.4708 6.4708 8.8831 8.8831 9.2617 9.2617 11.0410 11.0410 11.1724 11.1724 k = 0.2386 0.1378 0.0974 ( 7456 PWs) bands (ev): -40.7889 -40.7889 -40.1939 -40.1939 -40.1843 -40.1843 0.1575 0.1575 0.4478 0.4478 0.5575 0.5575 1.8068 1.8068 1.9538 1.9538 2.0695 2.0695 6.2996 6.2996 8.8462 8.8462 9.2325 9.2325 10.9812 10.9812 11.0931 11.0931 k = 0.2500 0.1443 0.1021 ( 7456 PWs) bands (ev): -40.7889 -40.7889 -40.1937 -40.1937 -40.1845 -40.1845 0.1895 0.1895 0.4476 0.4476 0.5764 0.5764 1.8086 1.8086 1.9575 1.9575 2.0756 2.0756 6.1304 6.1304 8.8099 8.8099 9.2046 9.2046 10.9229 10.9229 11.0146 11.0146 k = 0.2614 0.1509 0.1067 ( 7456 PWs) bands (ev): -40.7888 -40.7888 -40.1936 -40.1936 -40.1847 -40.1847 0.2196 0.2196 0.4473 0.4473 0.5986 0.5986 1.8095 1.8095 1.9630 1.9630 2.0818 2.0818 5.9633 5.9633 8.7741 8.7741 9.1782 9.1782 10.8664 10.8664 10.9372 10.9372 k = 0.2727 0.1575 0.1113 ( 7450 PWs) bands (ev): -40.7888 -40.7888 -40.1934 -40.1934 -40.1849 -40.1849 0.2474 0.2474 0.4469 0.4469 0.6246 0.6246 1.8093 1.8093 1.9704 1.9704 2.0882 2.0882 5.7985 5.7985 8.7389 8.7389 9.1531 9.1531 10.8120 10.8120 10.8614 10.8614 k = 0.2841 0.1640 0.1160 ( 7450 PWs) bands (ev): -40.7887 -40.7887 -40.1932 -40.1932 -40.1851 -40.1851 0.2724 0.2724 0.4465 0.4465 0.6544 0.6544 1.8083 1.8083 1.9798 1.9798 2.0947 2.0947 5.6363 5.6363 8.7045 8.7045 9.1294 9.1294 10.7597 10.7597 10.7875 10.7875 k = 0.2955 0.1706 0.1206 ( 7444 PWs) bands (ev): -40.7887 -40.7887 -40.1931 -40.1931 -40.1853 -40.1853 0.2944 0.2944 0.4460 0.4460 0.6882 0.6882 1.8067 1.8067 1.9910 1.9910 2.1012 2.1012 5.4769 5.4769 8.6708 8.6708 9.1072 9.1072 10.7099 10.7099 10.7157 10.7157 k = 0.3068 0.1771 0.1253 ( 7435 PWs) bands (ev): -40.7886 -40.7886 -40.1929 -40.1929 -40.1855 -40.1855 0.3134 0.3134 0.4455 0.4455 0.7257 0.7257 1.8045 1.8045 2.0042 2.0042 2.1077 2.1077 5.3203 5.3203 8.6381 8.6381 9.0863 9.0863 10.6464 10.6464 10.6625 10.6625 k = 0.3182 0.1837 0.1299 ( 7429 PWs) bands (ev): -40.7886 -40.7886 -40.1927 -40.1927 -40.1857 -40.1857 0.3297 0.3297 0.4449 0.4449 0.7663 0.7663 1.8019 1.8019 2.0191 2.0191 2.1142 2.1142 5.1668 5.1668 8.6063 8.6063 9.0669 9.0669 10.5799 10.5799 10.6176 10.6176 k = 0.3295 0.1903 0.1345 ( 7423 PWs) bands (ev): -40.7885 -40.7885 -40.1925 -40.1925 -40.1859 -40.1859 0.3434 0.3434 0.4444 0.4444 0.8094 0.8094 1.7992 1.7992 2.0360 2.0360 2.1206 2.1206 5.0167 5.0167 8.5757 8.5757 9.0489 9.0489 10.5162 10.5162 10.5755 10.5755 k = 0.3409 0.1968 0.1392 ( 7423 PWs) bands (ev): -40.7885 -40.7885 -40.1923 -40.1923 -40.1861 -40.1861 0.3551 0.3551 0.4437 0.4437 0.8543 0.8543 1.7964 1.7964 2.0547 2.0547 2.1269 2.1269 4.8701 4.8701 8.5462 8.5462 9.0322 9.0322 10.4556 10.4556 10.5360 10.5360 k = 0.3523 0.2034 0.1438 ( 7435 PWs) bands (ev): -40.7885 -40.7885 -40.1921 -40.1921 -40.1863 -40.1863 0.3649 0.3649 0.4431 0.4431 0.9002 0.9002 1.7938 1.7938 2.0755 2.0755 2.1330 2.1330 4.7273 4.7273 8.5182 8.5182 9.0169 9.0169 10.3983 10.3983 10.4993 10.4993 k = 0.3636 0.2099 0.1485 ( 7444 PWs) bands (ev): -40.7885 -40.7885 -40.1920 -40.1920 -40.1865 -40.1865 0.3731 0.3731 0.4425 0.4425 0.9463 0.9463 1.7913 1.7913 2.0984 2.0984 2.1389 2.1389 4.5885 4.5885 8.4916 8.4916 9.0030 9.0030 10.3445 10.3445 10.4653 10.4653 k = 0.3750 0.2165 0.1531 ( 7444 PWs) bands (ev): -40.7884 -40.7884 -40.1918 -40.1918 -40.1867 -40.1867 0.3801 0.3801 0.4419 0.4419 0.9919 0.9919 1.7890 1.7890 2.1236 2.1236 2.1446 2.1446 4.4543 4.4543 8.4666 8.4666 8.9904 8.9904 10.2943 10.2943 10.4342 10.4342 k = 0.3864 0.2231 0.1577 ( 7444 PWs) bands (ev): -40.7884 -40.7884 -40.1915 -40.1915 -40.1870 -40.1870 0.3860 0.3860 0.4412 0.4412 1.0362 1.0362 1.7871 1.7871 2.1499 2.1499 2.1511 2.1511 4.3249 4.3249 8.4433 8.4433 8.9791 8.9791 10.2480 10.2480 10.4058 10.4058 k = 0.3977 0.2296 0.1624 ( 7444 PWs) bands (ev): -40.7884 -40.7884 -40.1913 -40.1913 -40.1872 -40.1872 0.3911 0.3911 0.4407 0.4407 1.0784 1.0784 1.7855 1.7855 2.1549 2.1549 2.1809 2.1809 4.2009 4.2009 8.4218 8.4218 8.9690 8.9690 10.2055 10.2055 10.3802 10.3802 k = 0.4091 0.2362 0.1670 ( 7450 PWs) bands (ev): -40.7883 -40.7883 -40.1911 -40.1911 -40.1874 -40.1874 0.3953 0.3953 0.4401 0.4401 1.1178 1.1178 1.7843 1.7843 2.1595 2.1595 2.2130 2.2130 4.0830 4.0830 8.4023 8.4023 8.9601 8.9601 10.1671 10.1671 10.3573 10.3573 k = 0.4205 0.2427 0.1716 ( 7444 PWs) bands (ev): -40.7883 -40.7883 -40.1909 -40.1909 -40.1876 -40.1876 0.3988 0.3988 0.4396 0.4396 1.1539 1.1539 1.7834 1.7834 2.1636 2.1636 2.2470 2.2470 3.9720 3.9720 8.3847 8.3847 8.9524 8.9524 10.1329 10.1329 10.3372 10.3372 k = 0.4318 0.2493 0.1763 ( 7438 PWs) bands (ev): -40.7883 -40.7883 -40.1907 -40.1907 -40.1879 -40.1879 0.4017 0.4017 0.4391 0.4391 1.1859 1.1859 1.7828 1.7828 2.1673 2.1673 2.2823 2.2823 3.8692 3.8692 8.3694 8.3694 8.9458 8.9458 10.1030 10.1030 10.3198 10.3198 k = 0.4432 0.2559 0.1809 ( 7456 PWs) bands (ev): -40.7883 -40.7883 -40.1905 -40.1905 -40.1881 -40.1881 0.4041 0.4041 0.4387 0.4387 1.2136 1.2136 1.7825 1.7825 2.1704 2.1704 2.3178 2.3178 3.7759 3.7759 8.3562 8.3562 8.9403 8.9403 10.0775 10.0775 10.3052 10.3052 k = 0.4545 0.2624 0.1856 ( 7444 PWs) bands (ev): -40.7883 -40.7883 -40.1903 -40.1903 -40.1883 -40.1883 0.4060 0.4060 0.4384 0.4384 1.2366 1.2366 1.7824 1.7824 2.1731 2.1731 2.3519 2.3519 3.6941 3.6941 8.3453 8.3453 8.9359 8.9359 10.0565 10.0565 10.2932 10.2932 k = 0.4659 0.2690 0.1902 ( 7453 PWs) bands (ev): -40.7883 -40.7883 -40.1901 -40.1901 -40.1885 -40.1885 0.4075 0.4075 0.4381 0.4381 1.2546 1.2546 1.7824 1.7824 2.1752 2.1752 2.3827 2.3827 3.6260 3.6260 8.3368 8.3368 8.9324 8.9324 10.0401 10.0401 10.2839 10.2839 k = 0.4773 0.2756 0.1948 ( 7465 PWs) bands (ev): -40.7883 -40.7883 -40.1899 -40.1899 -40.1888 -40.1888 0.4085 0.4085 0.4379 0.4379 1.2675 1.2675 1.7824 1.7824 2.1766 2.1766 2.4075 2.4075 3.5745 3.5745 8.3306 8.3306 8.9300 8.9300 10.0284 10.0284 10.2773 10.2773 k = 0.4886 0.2821 0.1995 ( 7462 PWs) bands (ev): -40.7883 -40.7883 -40.1897 -40.1897 -40.1889 -40.1889 0.4091 0.4091 0.4378 0.4378 1.2753 1.2753 1.7825 1.7825 2.1775 2.1775 2.4238 2.4238 3.5421 3.5421 8.3270 8.3270 8.9286 8.9286 10.0213 10.0213 10.2733 10.2733 k = 0.5000 0.2887 0.2041 ( 7456 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4093 0.4093 0.4378 0.4378 1.2779 1.2779 1.7825 1.7825 2.1778 2.1778 2.4295 2.4295 3.5311 3.5311 8.3257 8.3257 8.9281 8.9281 10.0189 10.0189 10.2720 10.2720 k = 0.5000 0.2887 0.2041 ( 7456 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4093 0.4093 0.4378 0.4378 1.2779 1.2779 1.7825 1.7825 2.1778 2.1778 2.4295 2.4295 3.5311 3.5311 8.3257 8.3257 8.9281 8.9281 10.0189 10.0189 10.2720 10.2720 k = 0.5040 0.2770 0.2107 ( 7458 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4098 0.4098 0.4379 0.4379 1.2783 1.2783 1.7828 1.7828 2.1773 2.1773 2.4291 2.4291 3.5330 3.5330 8.3139 8.3139 8.9131 8.9131 10.0291 10.0291 10.2848 10.2848 k = 0.5081 0.2654 0.2173 ( 7456 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4114 0.4114 0.4384 0.4384 1.2795 1.2795 1.7836 1.7836 2.1758 2.1758 2.4280 2.4280 3.5388 3.5388 8.2794 8.2794 8.8701 8.8701 10.0584 10.0584 10.3216 10.3216 k = 0.5121 0.2538 0.2239 ( 7444 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4139 0.4139 0.4392 0.4392 1.2816 1.2816 1.7851 1.7851 2.1733 2.1733 2.4261 2.4261 3.5485 3.5485 8.2243 8.2243 8.8039 8.8039 10.1041 10.1041 10.3779 10.3779 k = 0.5161 0.2421 0.2305 ( 7442 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4173 0.4173 0.4405 0.4405 1.2845 1.2845 1.7870 1.7870 2.1698 2.1698 2.4236 2.4236 3.5619 3.5619 8.1513 8.1513 8.7206 8.7206 10.1619 10.1619 10.4491 10.4491 k = 0.5202 0.2305 0.2370 ( 7445 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4214 0.4214 0.4422 0.4422 1.2884 1.2884 1.7896 1.7896 2.1653 2.1653 2.4204 2.4204 3.5790 3.5790 8.0634 8.0634 8.6255 8.6255 10.2272 10.2272 10.5313 10.5313 k = 0.5242 0.2188 0.2436 ( 7453 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4258 0.4258 0.4447 0.4447 1.2932 1.2932 1.7928 1.7928 2.1601 2.1601 2.4168 2.4168 3.5995 3.5995 7.9631 7.9631 8.5230 8.5230 10.2950 10.2950 10.6223 10.6223 k = 0.5282 0.2072 0.2502 ( 7458 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4302 0.4302 0.4483 0.4483 1.2991 1.2991 1.7965 1.7965 2.1540 2.1540 2.4126 2.4126 3.6234 3.6234 7.8527 7.8527 8.4163 8.4163 10.3609 10.3609 10.7214 10.7214 k = 0.5323 0.1956 0.2568 ( 7452 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4341 0.4341 0.4533 0.4533 1.3061 1.3061 1.8010 1.8010 2.1472 2.1472 2.4080 2.4080 3.6506 3.6506 7.7339 7.7339 8.3078 8.3078 10.4212 10.4212 10.8285 10.8285 k = 0.5363 0.1839 0.2634 ( 7456 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4373 0.4373 0.4596 0.4596 1.3144 1.3144 1.8060 1.8060 2.1397 2.1397 2.4031 2.4031 3.6808 3.6808 7.6085 7.6085 8.1991 8.1991 10.4735 10.4735 10.9434 10.9434 k = 0.5403 0.1723 0.2700 ( 7454 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4400 0.4400 0.4670 0.4670 1.3239 1.3239 1.8117 1.8117 2.1318 2.1318 2.3979 2.3979 3.7138 3.7138 7.4776 7.4776 8.0913 8.0913 10.5167 10.5167 11.0658 11.0658 k = 0.5444 0.1606 0.2766 ( 7454 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4423 0.4423 0.4751 0.4751 1.3348 1.3348 1.8181 1.8181 2.1234 2.1234 2.3925 2.3925 3.7497 3.7497 7.3425 7.3425 7.9851 7.9851 10.5508 10.5508 11.1950 11.1950 k = 0.5484 0.1490 0.2831 ( 7451 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4445 0.4445 0.4837 0.4837 1.3471 1.3471 1.8252 1.8252 2.1147 2.1147 2.3870 2.3870 3.7881 3.7881 7.2043 7.2043 7.8809 7.8809 10.5763 10.5763 11.3301 11.3301 k = 0.5524 0.1374 0.2897 ( 7449 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4466 0.4466 0.4924 0.4924 1.3610 1.3610 1.8330 1.8330 2.1059 2.1059 2.3813 2.3813 3.8290 3.8290 7.0638 7.0638 7.7790 7.7790 10.5940 10.5940 11.4706 11.4706 k = 0.5565 0.1257 0.2963 ( 7451 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4486 0.4486 0.5010 0.5010 1.3764 1.3764 1.8416 1.8416 2.0970 2.0970 2.3755 2.3755 3.8722 3.8722 6.9220 6.9220 7.6796 7.6796 10.6049 10.6049 11.6157 11.6157 k = 0.5605 0.1141 0.3029 ( 7451 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4505 0.4505 0.5094 0.5094 1.3933 1.3933 1.8509 1.8509 2.0881 2.0881 2.3696 2.3696 3.9175 3.9175 6.7796 6.7796 7.5828 7.5828 10.6098 10.6098 11.7649 11.7649 k = 0.5645 0.1024 0.3095 ( 7453 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4523 0.4523 0.5175 0.5175 1.4116 1.4116 1.8609 1.8609 2.0796 2.0796 2.3638 2.3638 3.9650 3.9650 6.6371 6.6371 7.4886 7.4886 10.6095 10.6095 11.9178 11.9178 k = 0.5685 0.0908 0.3161 ( 7454 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4540 0.4540 0.5251 0.5251 1.4313 1.4313 1.8716 1.8716 2.0715 2.0715 2.3580 2.3580 4.0143 4.0143 6.4953 6.4953 7.3972 7.3972 10.6049 10.6049 12.0739 12.0739 k = 0.5726 0.0792 0.3226 ( 7456 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4557 0.4557 0.5321 0.5321 1.4522 1.4522 1.8828 1.8828 2.0641 2.0641 2.3523 2.3523 4.0655 4.0655 6.3547 6.3547 7.3085 7.3085 10.5965 10.5965 12.2330 12.2330 k = 0.5766 0.0675 0.3292 ( 7462 PWs) bands (ev): -40.7880 -40.7880 -40.1897 -40.1897 -40.1891 -40.1891 0.4572 0.4572 0.5384 0.5384 1.4741 1.4741 1.8945 1.8945 2.0577 2.0577 2.3467 2.3467 4.1183 4.1183 6.2158 6.2158 7.2227 7.2227 10.5848 10.5848 12.3945 12.3945 k = 0.5806 0.0559 0.3358 ( 7458 PWs) bands (ev): -40.7880 -40.7880 -40.1897 -40.1897 -40.1891 -40.1891 0.4585 0.4585 0.5441 0.5441 1.4965 1.4965 1.9064 1.9064 2.0529 2.0529 2.3414 2.3414 4.1727 4.1727 6.0791 6.0791 7.1399 7.1399 10.5704 10.5704 12.5578 12.5578 k = 0.5847 0.0442 0.3424 ( 7454 PWs) bands (ev): -40.7880 -40.7880 -40.1897 -40.1897 -40.1890 -40.1890 0.4597 0.4597 0.5490 0.5490 1.5192 1.5192 1.9179 1.9179 2.0502 2.0502 2.3364 2.3364 4.2285 4.2285 5.9451 5.9451 7.0600 7.0600 10.5536 10.5536 12.7214 12.7214 k = 0.5887 0.0326 0.3490 ( 7459 PWs) bands (ev): -40.7880 -40.7880 -40.1898 -40.1898 -40.1890 -40.1890 0.4607 0.4607 0.5532 0.5532 1.5416 1.5416 1.9285 1.9285 2.0505 2.0505 2.3318 2.3318 4.2854 4.2854 5.8144 5.8144 6.9832 6.9832 10.5347 10.5347 12.8785 12.8785 k = 0.5927 0.0210 0.3556 ( 7461 PWs) bands (ev): -40.7880 -40.7880 -40.1898 -40.1898 -40.1890 -40.1890 0.4616 0.4616 0.5566 0.5566 1.5633 1.5633 1.9372 1.9372 2.0545 2.0545 2.3279 2.3279 4.3433 4.3433 5.6876 5.6876 6.9096 6.9096 10.5141 10.5141 12.9815 12.9815 k = 0.5968 0.0093 0.3622 ( 7457 PWs) bands (ev): -40.7880 -40.7880 -40.1899 -40.1899 -40.1889 -40.1889 0.4622 0.4622 0.5594 0.5594 1.5836 1.5836 1.9437 1.9437 2.0628 2.0628 2.3249 2.3249 4.4018 4.4018 5.5656 5.5656 6.8392 6.8392 10.4919 10.4919 12.9818 12.9818 k = 0.6008-0.0023 0.3687 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1899 -40.1899 -40.1889 -40.1889 0.4626 0.4626 0.5615 0.5615 1.6022 1.6022 1.9479 1.9479 2.0752 2.0752 2.3232 2.3232 4.4603 4.4603 5.4492 5.4492 6.7722 6.7722 10.4684 10.4684 12.9532 12.9532 k = 0.6048-0.0140 0.3753 ( 7462 PWs) bands (ev): -40.7879 -40.7879 -40.1900 -40.1900 -40.1888 -40.1888 0.4628 0.4628 0.5630 0.5630 1.6184 1.6184 1.9504 1.9504 2.0905 2.0905 2.3232 2.3232 4.5180 4.5180 5.3399 5.3399 6.7087 6.7087 10.4438 10.4438 12.9161 12.9161 k = 0.6089-0.0256 0.3819 ( 7458 PWs) bands (ev): -40.7879 -40.7879 -40.1901 -40.1901 -40.1888 -40.1888 0.4628 0.4628 0.5640 0.5640 1.6318 1.6318 1.9520 1.9520 2.1073 2.1073 2.3254 2.3254 4.5732 4.5732 5.2399 5.2399 6.6488 6.6488 10.4181 10.4181 12.8745 12.8745 k = 0.6129-0.0372 0.3885 ( 7462 PWs) bands (ev): -40.7879 -40.7879 -40.1902 -40.1902 -40.1887 -40.1887 0.4626 0.4626 0.5645 0.5645 1.6422 1.6422 1.9533 1.9533 2.1239 2.1239 2.3306 2.3306 4.6228 4.6228 5.1528 5.1528 6.5925 6.5925 10.3916 10.3916 12.8298 12.8298 k = 0.6169-0.0489 0.3951 ( 7458 PWs) bands (ev): -40.7879 -40.7879 -40.1902 -40.1902 -40.1886 -40.1886 0.4621 0.4621 0.5646 0.5646 1.6493 1.6493 1.9547 1.9547 2.1387 2.1387 2.3393 2.3393 4.6609 4.6609 5.0854 5.0854 6.5401 6.5401 10.3643 10.3643 12.7832 12.7832 k = 0.6210-0.0605 0.4017 ( 7462 PWs) bands (ev): -40.7879 -40.7879 -40.1903 -40.1903 -40.1886 -40.1886 0.4614 0.4614 0.5643 0.5643 1.6532 1.6532 1.9565 1.9565 2.1506 2.1506 2.3517 2.3517 4.6780 4.6780 5.0478 5.0478 6.4916 6.4916 10.3363 10.3363 12.7354 12.7354 k = 0.6250-0.0722 0.4082 ( 7454 PWs) bands (ev): -40.7879 -40.7879 -40.1904 -40.1904 -40.1885 -40.1885 0.4604 0.4604 0.5636 0.5636 1.6538 1.6538 1.9586 1.9586 2.1590 2.1590 2.3671 2.3671 4.6678 4.6678 5.0474 5.0474 6.4472 6.4472 10.3079 10.3079 12.6868 12.6868 k = 0.6250-0.0722 0.4082 ( 7454 PWs) bands (ev): -40.7879 -40.7879 -40.1904 -40.1904 -40.1885 -40.1885 0.4604 0.4604 0.5636 0.5636 1.6538 1.6538 1.9586 1.9586 2.1590 2.1590 2.3671 2.3671 4.6678 4.6678 5.0474 5.0474 6.4472 6.4472 10.3079 10.3079 12.6868 12.6868 k = 0.6181-0.0682 0.4196 ( 7464 PWs) bands (ev): -40.7879 -40.7879 -40.1904 -40.1904 -40.1885 -40.1885 0.4608 0.4608 0.5635 0.5635 1.6542 1.6542 1.9583 1.9583 2.1582 2.1582 2.3679 2.3679 4.6685 4.6685 5.0483 5.0483 6.4421 6.4421 10.3147 10.3147 12.6874 12.6874 k = 0.6111-0.0642 0.4309 ( 7453 PWs) bands (ev): -40.7879 -40.7879 -40.1904 -40.1904 -40.1885 -40.1885 0.4618 0.4618 0.5632 0.5632 1.6554 1.6554 1.9571 1.9571 2.1560 2.1560 2.3705 2.3705 4.6704 4.6704 5.0510 5.0510 6.4272 6.4272 10.3350 10.3350 12.6893 12.6893 k = 0.6042-0.0601 0.4423 ( 7445 PWs) bands (ev): -40.7879 -40.7879 -40.1903 -40.1903 -40.1885 -40.1885 0.4635 0.4635 0.5627 0.5627 1.6574 1.6574 1.9552 1.9552 2.1526 2.1526 2.3744 2.3744 4.6736 4.6736 5.0555 5.0555 6.4027 6.4027 10.3683 10.3683 12.6925 12.6925 k = 0.5972-0.0561 0.4536 ( 7445 PWs) bands (ev): -40.7879 -40.7879 -40.1903 -40.1903 -40.1885 -40.1885 0.4659 0.4659 0.5621 0.5621 1.6604 1.6604 1.9525 1.9525 2.1483 2.1483 2.3796 2.3796 4.6781 4.6781 5.0617 5.0617 6.3696 6.3696 10.4137 10.4137 12.6970 12.6970 k = 0.5903-0.0521 0.4649 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1903 -40.1903 -40.1886 -40.1886 0.4688 0.4688 0.5612 0.5612 1.6642 1.6642 1.9488 1.9488 2.1434 2.1434 2.3857 2.3857 4.6838 4.6838 5.0696 5.0696 6.3286 6.3286 10.4701 10.4701 12.7032 12.7032 k = 0.5833-0.0481 0.4763 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1903 -40.1903 -40.1886 -40.1886 0.4722 0.4722 0.5601 0.5601 1.6689 1.6689 1.9441 1.9441 2.1383 2.1383 2.3923 2.3923 4.6907 4.6907 5.0790 5.0790 6.2810 6.2810 10.5362 10.5362 12.7111 12.7111 k = 0.5764-0.0441 0.4876 ( 7450 PWs) bands (ev): -40.7879 -40.7879 -40.1902 -40.1902 -40.1886 -40.1886 0.4761 0.4761 0.5588 0.5588 1.6747 1.6747 1.9383 1.9383 2.1332 2.1332 2.3993 2.3993 4.6988 4.6988 5.0898 5.0898 6.2280 6.2280 10.6102 10.6102 12.7210 12.7210 k = 0.5694-0.0401 0.4990 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1902 -40.1902 -40.1887 -40.1887 0.4803 0.4803 0.5574 0.5574 1.6814 1.6814 1.9315 1.9315 2.1285 2.1285 2.4062 2.4062 4.7081 4.7081 5.1018 5.1018 6.1708 6.1708 10.6906 10.6906 12.7334 12.7334 k = 0.5625-0.0361 0.5103 ( 7440 PWs) bands (ev): -40.7879 -40.7879 -40.1901 -40.1901 -40.1887 -40.1887 0.4848 0.4848 0.5557 0.5557 1.6892 1.6892 1.9235 1.9235 2.1242 2.1242 2.4131 2.4131 4.7184 4.7184 5.1146 5.1146 6.1111 6.1111 10.7753 10.7753 12.7488 12.7488 k = 0.5556-0.0321 0.5217 ( 7450 PWs) bands (ev): -40.7879 -40.7879 -40.1901 -40.1901 -40.1888 -40.1888 0.4895 0.4895 0.5540 0.5540 1.6980 1.6980 1.9144 1.9144 2.1205 2.1205 2.4196 2.4196 4.7296 4.7296 5.1280 5.1280 6.0501 6.0501 10.8621 10.8621 12.7680 12.7680 k = 0.5486-0.0281 0.5330 ( 7447 PWs) bands (ev): -40.7879 -40.7879 -40.1900 -40.1900 -40.1889 -40.1889 0.4943 0.4943 0.5520 0.5520 1.7080 1.7080 1.9043 1.9043 2.1174 2.1174 2.4256 2.4256 4.7415 4.7415 5.1414 5.1414 5.9896 5.9896 10.9485 10.9485 12.7918 12.7918 k = 0.5417-0.0241 0.5443 ( 7449 PWs) bands (ev): -40.7879 -40.7879 -40.1899 -40.1899 -40.1889 -40.1889 0.4990 0.4990 0.5500 0.5500 1.7190 1.7190 1.8932 1.8932 2.1150 2.1150 2.4310 2.4310 4.7540 4.7540 5.1542 5.1542 5.9313 5.9313 11.0318 11.0318 12.8215 12.8215 k = 0.5347-0.0200 0.5557 ( 7454 PWs) bands (ev): -40.7879 -40.7879 -40.1899 -40.1899 -40.1890 -40.1890 0.5036 0.5036 0.5479 0.5479 1.7309 1.7309 1.8813 1.8813 2.1131 2.1131 2.4358 2.4358 4.7667 4.7667 5.1657 5.1657 5.8773 5.8773 11.1090 11.1090 12.8585 12.8585 k = 0.5278-0.0160 0.5670 ( 7460 PWs) bands (ev): -40.7879 -40.7879 -40.1898 -40.1898 -40.1891 -40.1891 0.5078 0.5078 0.5458 0.5458 1.7438 1.7438 1.8686 1.8686 2.1118 2.1118 2.4397 2.4397 4.7791 4.7791 5.1750 5.1750 5.8295 5.8295 11.1770 11.1770 12.9041 12.9041 k = 0.5208-0.0120 0.5784 ( 7462 PWs) bands (ev): -40.7879 -40.7879 -40.1897 -40.1897 -40.1892 -40.1892 0.5115 0.5115 0.5438 0.5438 1.7574 1.7574 1.8553 1.8553 2.1108 2.1108 2.4429 2.4429 4.7906 4.7906 5.1813 5.1813 5.7901 5.7901 11.2329 11.2329 12.9594 12.9594 k = 0.5139-0.0080 0.5897 ( 7452 PWs) bands (ev): -40.7879 -40.7879 -40.1896 -40.1896 -40.1892 -40.1892 0.5145 0.5145 0.5421 0.5421 1.7712 1.7712 1.8419 1.8419 2.1103 2.1103 2.4451 2.4451 4.8002 4.8002 5.1845 5.1845 5.7610 5.7610 11.2741 11.2741 13.0232 13.0232 k = 0.5069-0.0040 0.6010 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1893 -40.1893 0.5165 0.5165 0.5409 0.5409 1.7840 1.7840 1.8295 1.8295 2.1100 2.1100 2.4465 2.4465 4.8069 4.8069 5.1851 5.1851 5.7435 5.7435 11.2990 11.2990 13.0866 13.0866 k = 0.5000-0.0000 0.6124 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.5172 0.5172 0.5405 0.5405 1.7907 1.7907 1.8230 1.8230 2.1099 2.1099 2.4470 2.4470 4.8094 4.8094 5.1848 5.1848 5.7378 5.7378 11.3073 11.3073 13.1146 13.1146 k = 0.5000-0.0000 0.6124 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.5172 0.5172 0.5405 0.5405 1.7907 1.7907 1.8230 1.8230 2.1099 2.1099 2.4470 2.4470 4.8094 4.8094 5.1848 5.1848 5.7378 5.7378 11.3073 11.3073 13.1146 13.1146 k = 0.5000 0.0080 0.6010 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.5167 0.5167 0.5409 0.5409 1.7844 1.7844 1.8288 1.8288 2.1093 2.1093 2.4454 2.4454 4.8089 4.8089 5.1820 5.1820 5.7485 5.7485 11.3067 11.3067 13.0724 13.0724 k = 0.5000 0.0160 0.5897 ( 7454 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.5152 0.5152 0.5419 0.5419 1.7715 1.7715 1.8402 1.8402 2.1073 2.1073 2.4408 2.4408 4.8063 4.8063 5.1765 5.1765 5.7790 5.7790 11.3049 11.3049 12.9949 12.9949 k = 0.5000 0.0241 0.5784 ( 7458 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.5131 0.5131 0.5433 0.5433 1.7563 1.7563 1.8530 1.8530 2.1040 2.1040 2.4335 2.4335 4.7981 4.7981 5.1750 5.1750 5.8257 5.8257 11.3019 11.3019 12.9099 12.9099 k = 0.5000 0.0321 0.5670 ( 7452 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.5104 0.5104 0.5449 0.5449 1.7399 1.7399 1.8658 1.8658 2.0993 2.0993 2.4242 2.4242 4.7806 4.7806 5.1847 5.1847 5.8845 5.8845 11.2976 11.2976 12.8226 12.8226 k = 0.5000 0.0401 0.5557 ( 7460 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.5074 0.5074 0.5465 0.5465 1.7226 1.7226 1.8785 1.8785 2.0930 2.0930 2.4135 2.4135 4.7519 4.7519 5.2102 5.2102 5.9524 5.9524 11.2922 11.2922 12.7346 12.7346 k = 0.5000 0.0481 0.5443 ( 7442 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.5042 0.5042 0.5479 0.5479 1.7045 1.7045 1.8907 1.8907 2.0851 2.0851 2.4023 2.4023 4.7131 4.7131 5.2519 5.2519 6.0270 6.0270 11.2855 11.2855 12.6464 12.6464 k = 0.5000 0.0561 0.5330 ( 7446 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.5009 0.5009 0.5491 0.5491 1.6856 1.6856 1.9025 1.9025 2.0758 2.0758 2.3913 2.3913 4.6666 4.6666 5.3081 5.3081 6.1068 6.1068 11.2776 11.2776 12.5582 12.5582 k = 0.5000 0.0642 0.5217 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.4974 0.4974 0.5500 0.5500 1.6659 1.6659 1.9135 1.9135 2.0651 2.0651 2.3811 2.3811 4.6150 4.6150 5.3767 5.3767 6.1908 6.1908 11.2684 11.2684 12.4702 12.4702 k = 0.5000 0.0722 0.5103 ( 7438 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.4940 0.4940 0.5504 0.5504 1.6454 1.6454 1.9235 1.9235 2.0536 2.0536 2.3723 2.3723 4.5603 4.5603 5.4557 5.4557 6.2784 6.2784 11.2578 11.2578 12.3823 12.3823 k = 0.5000 0.0802 0.4990 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1894 -40.1894 0.4904 0.4904 0.5503 0.5503 1.6243 1.6243 1.9320 1.9320 2.0421 2.0421 2.3651 2.3651 4.5037 4.5037 5.5434 5.5434 6.3689 6.3689 11.2458 11.2458 12.2946 12.2946 k = 0.5000 0.0882 0.4876 ( 7450 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1893 -40.1893 0.4869 0.4869 0.5496 0.5496 1.6025 1.6025 1.9380 1.9380 2.0319 2.0319 2.3596 2.3596 4.4463 4.4463 5.6388 5.6388 6.4620 6.4620 11.2322 11.2322 12.2070 12.2070 k = 0.5000 0.0962 0.4763 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1895 -40.1895 -40.1893 -40.1893 0.4835 0.4835 0.5484 0.5484 1.5803 1.5803 1.9402 1.9402 2.0249 2.0249 2.3559 2.3559 4.3887 4.3887 5.7407 5.7407 6.5575 6.5575 11.2170 11.2170 12.1195 12.1195 k = 0.5000 0.1042 0.4649 ( 7456 PWs) bands (ev): -40.7880 -40.7880 -40.1895 -40.1895 -40.1893 -40.1893 0.4800 0.4800 0.5464 0.5464 1.5576 1.5576 1.9375 1.9375 2.0224 2.0224 2.3537 2.3537 4.3313 4.3313 5.8483 5.8483 6.6553 6.6553 11.2000 11.2000 12.0321 12.0321 k = 0.5000 0.1123 0.4536 ( 7454 PWs) bands (ev): -40.7880 -40.7880 -40.1895 -40.1895 -40.1893 -40.1893 0.4766 0.4766 0.5438 0.5438 1.5349 1.5349 1.9302 1.9302 2.0246 2.0246 2.3529 2.3529 4.2746 4.2746 5.9609 5.9609 6.7550 6.7550 11.1809 11.1809 11.9448 11.9448 k = 0.5000 0.1203 0.4423 ( 7462 PWs) bands (ev): -40.7880 -40.7880 -40.1895 -40.1895 -40.1893 -40.1893 0.4732 0.4732 0.5405 0.5405 1.5122 1.5122 1.9198 1.9198 2.0303 2.0303 2.3534 2.3534 4.2188 4.2188 6.0780 6.0780 6.8566 6.8566 11.1595 11.1595 11.8576 11.8576 k = 0.5000 0.1283 0.4309 ( 7468 PWs) bands (ev): -40.7880 -40.7880 -40.1895 -40.1895 -40.1893 -40.1893 0.4699 0.4699 0.5363 0.5363 1.4898 1.4898 1.9080 1.9080 2.0379 2.0379 2.3550 2.3550 4.1641 4.1641 6.1988 6.1988 6.9601 6.9601 11.1354 11.1354 11.7704 11.7704 k = 0.5000 0.1363 0.4196 ( 7460 PWs) bands (ev): -40.7880 -40.7880 -40.1895 -40.1895 -40.1892 -40.1892 0.4667 0.4667 0.5315 0.5315 1.4680 1.4680 1.8958 1.8958 2.0468 2.0468 2.3574 2.3574 4.1107 4.1107 6.3229 6.3229 7.0652 7.0652 11.1081 11.1081 11.6835 11.6835 k = 0.5000 0.1443 0.4082 ( 7470 PWs) bands (ev): -40.7881 -40.7881 -40.1895 -40.1895 -40.1892 -40.1892 0.4636 0.4636 0.5259 0.5259 1.4470 1.4470 1.8837 1.8837 2.0562 2.0562 2.3606 2.3606 4.0588 4.0588 6.4498 6.4498 7.1720 7.1720 11.0773 11.0773 11.5968 11.5968 k = 0.5000 0.1524 0.3969 ( 7450 PWs) bands (ev): -40.7881 -40.7881 -40.1895 -40.1895 -40.1892 -40.1892 0.4605 0.4605 0.5196 0.5196 1.4270 1.4270 1.8720 1.8720 2.0660 2.0660 2.3643 2.3643 4.0084 4.0084 6.5789 6.5789 7.2803 7.2803 11.0422 11.0422 11.5107 11.5107 k = 0.5000 0.1604 0.3856 ( 7458 PWs) bands (ev): -40.7881 -40.7881 -40.1895 -40.1895 -40.1892 -40.1892 0.4575 0.4575 0.5127 0.5127 1.4081 1.4081 1.8611 1.8611 2.0759 2.0759 2.3686 2.3686 3.9598 3.9598 6.7098 6.7098 7.3901 7.3901 11.0021 11.0021 11.4254 11.4254 k = 0.5000 0.1684 0.3742 ( 7464 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1892 -40.1892 0.4546 0.4546 0.5053 0.5053 1.3904 1.3904 1.8509 1.8509 2.0857 2.0857 2.3732 2.3732 3.9130 3.9130 6.8418 6.8418 7.5013 7.5013 10.9563 10.9563 11.3412 11.3412 k = 0.5000 0.1764 0.3629 ( 7458 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1892 -40.1892 0.4518 0.4518 0.4975 0.4975 1.3741 1.3741 1.8415 1.8415 2.0955 2.0955 2.3781 2.3781 3.8683 3.8683 6.9746 6.9746 7.6137 7.6137 10.9042 10.9042 11.2583 11.2583 k = 0.5000 0.1844 0.3515 ( 7458 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4491 0.4491 0.4895 0.4895 1.3593 1.3593 1.8328 1.8328 2.1051 2.1051 2.3831 2.3831 3.8256 3.8256 7.1073 7.1073 7.7272 7.7272 10.8454 10.8454 11.1768 11.1768 k = 0.5000 0.1925 0.3402 ( 7448 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4464 0.4464 0.4813 0.4813 1.3458 1.3458 1.8250 1.8250 2.1144 2.1144 2.3883 2.3883 3.7852 3.7852 7.2395 7.2395 7.8416 7.8416 10.7798 10.7798 11.0965 11.0965 k = 0.5000 0.2005 0.3289 ( 7448 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4437 0.4437 0.4733 0.4733 1.3338 1.3338 1.8179 1.8179 2.1234 2.1234 2.3935 2.3935 3.7473 3.7473 7.3703 7.3703 7.9567 7.9567 10.7081 10.7081 11.0167 11.0167 k = 0.5000 0.2085 0.3175 ( 7456 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4409 0.4409 0.4656 0.4656 1.3232 1.3232 1.8115 1.8115 2.1319 2.1319 2.3986 2.3986 3.7118 3.7118 7.4989 7.4989 8.0721 8.0721 10.6313 10.6313 10.9367 10.9367 k = 0.5000 0.2165 0.3062 ( 7462 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4378 0.4378 0.4586 0.4586 1.3138 1.3138 1.8058 1.8058 2.1400 2.1400 2.4036 2.4036 3.6791 3.6791 7.6242 7.6242 8.1874 8.1874 10.5510 10.5510 10.8557 10.8557 k = 0.5000 0.2245 0.2948 ( 7458 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4343 0.4343 0.4526 0.4526 1.3057 1.3057 1.8008 1.8008 2.1474 2.1474 2.4083 2.4083 3.6493 3.6493 7.7452 7.7452 8.3017 8.3017 10.4689 10.4689 10.7732 10.7732 k = 0.5000 0.2325 0.2835 ( 7454 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4303 0.4303 0.4480 0.4480 1.2988 1.2988 1.7964 1.7964 2.1542 2.1542 2.4128 2.4128 3.6224 3.6224 7.8605 7.8605 8.4141 8.4141 10.3868 10.3868 10.6896 10.6896 k = 0.5000 0.2406 0.2722 ( 7446 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4258 0.4258 0.4446 0.4446 1.2930 1.2930 1.7927 1.7927 2.1602 2.1602 2.4169 2.4169 3.5988 3.5988 7.9683 7.9683 8.5232 8.5232 10.3068 10.3068 10.6057 10.6057 k = 0.5000 0.2486 0.2608 ( 7448 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4213 0.4213 0.4421 0.4421 1.2883 1.2883 1.7895 1.7895 2.1655 2.1655 2.4205 2.4205 3.5784 3.5784 8.0667 8.0667 8.6269 8.6269 10.2311 10.2311 10.5234 10.5234 k = 0.5000 0.2566 0.2495 ( 7440 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4172 0.4172 0.4404 0.4404 1.2844 1.2844 1.7870 1.7870 2.1699 2.1699 2.4237 2.4237 3.5616 3.5616 8.1534 8.1534 8.7221 8.7221 10.1624 10.1624 10.4456 10.4456 k = 0.5000 0.2646 0.2381 ( 7446 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4139 0.4139 0.4392 0.4392 1.2815 1.2815 1.7850 1.7850 2.1733 2.1733 2.4262 2.4262 3.5483 3.5483 8.2254 8.2254 8.8051 8.8051 10.1036 10.1036 10.3765 10.3765 k = 0.5000 0.2726 0.2268 ( 7458 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4113 0.4113 0.4384 0.4384 1.2795 1.2795 1.7836 1.7836 2.1758 2.1758 2.4280 2.4280 3.5388 3.5388 8.2799 8.2799 8.8707 8.8707 10.0580 10.0580 10.3210 10.3210 k = 0.5000 0.2807 0.2155 ( 7456 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4098 0.4098 0.4379 0.4379 1.2783 1.2783 1.7828 1.7828 2.1773 2.1773 2.4291 2.4291 3.5330 3.5330 8.3141 8.3141 8.9133 8.9133 10.0289 10.0289 10.2847 10.2847 k = 0.5000 0.2887 0.2041 ( 7456 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4093 0.4093 0.4378 0.4378 1.2779 1.2779 1.7825 1.7825 2.1778 2.1778 2.4295 2.4295 3.5311 3.5311 8.3257 8.3257 8.9281 8.9281 10.0189 10.0189 10.2720 10.2720 k = 0.5000 0.2887 0.2041 ( 7456 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4093 0.4093 0.4378 0.4378 1.2779 1.2779 1.7825 1.7825 2.1778 2.1778 2.4295 2.4295 3.5311 3.5311 8.3257 8.3257 8.9281 8.9281 10.0189 10.0189 10.2720 10.2720 k = 0.4960 0.2863 0.2173 ( 7458 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4098 0.4098 0.4379 0.4379 1.2783 1.2783 1.7828 1.7828 2.1773 2.1773 2.4291 2.4291 3.5330 3.5330 8.3139 8.3139 8.9131 8.9131 10.0291 10.0291 10.2848 10.2848 k = 0.4919 0.2840 0.2305 ( 7456 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4114 0.4114 0.4384 0.4384 1.2795 1.2795 1.7836 1.7836 2.1758 2.1758 2.4280 2.4280 3.5388 3.5388 8.2794 8.2794 8.8701 8.8701 10.0584 10.0584 10.3216 10.3216 k = 0.4879 0.2817 0.2436 ( 7444 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4139 0.4139 0.4392 0.4392 1.2816 1.2816 1.7851 1.7851 2.1733 2.1733 2.4261 2.4261 3.5485 3.5485 8.2243 8.2243 8.8039 8.8039 10.1041 10.1041 10.3779 10.3779 k = 0.4839 0.2794 0.2568 ( 7442 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4173 0.4173 0.4405 0.4405 1.2845 1.2845 1.7870 1.7870 2.1698 2.1698 2.4236 2.4236 3.5619 3.5619 8.1513 8.1513 8.7206 8.7206 10.1619 10.1619 10.4491 10.4491 k = 0.4798 0.2770 0.2700 ( 7445 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4214 0.4214 0.4422 0.4422 1.2884 1.2884 1.7896 1.7896 2.1653 2.1653 2.4204 2.4204 3.5790 3.5790 8.0634 8.0634 8.6255 8.6255 10.2272 10.2272 10.5313 10.5313 k = 0.4758 0.2747 0.2831 ( 7453 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1890 -40.1890 0.4258 0.4258 0.4447 0.4447 1.2932 1.2932 1.7928 1.7928 2.1601 2.1601 2.4168 2.4168 3.5995 3.5995 7.9631 7.9631 8.5230 8.5230 10.2950 10.2950 10.6223 10.6223 k = 0.4718 0.2724 0.2963 ( 7458 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4302 0.4302 0.4483 0.4483 1.2991 1.2991 1.7965 1.7965 2.1540 2.1540 2.4126 2.4126 3.6234 3.6234 7.8527 7.8527 8.4163 8.4163 10.3609 10.3609 10.7214 10.7214 k = 0.4677 0.2701 0.3095 ( 7452 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4341 0.4341 0.4533 0.4533 1.3061 1.3061 1.8010 1.8010 2.1472 2.1472 2.4080 2.4080 3.6506 3.6506 7.7339 7.7339 8.3078 8.3078 10.4212 10.4212 10.8285 10.8285 k = 0.4637 0.2677 0.3226 ( 7456 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4373 0.4373 0.4596 0.4596 1.3144 1.3144 1.8060 1.8060 2.1397 2.1397 2.4031 2.4031 3.6808 3.6808 7.6085 7.6085 8.1991 8.1991 10.4735 10.4735 10.9434 10.9434 k = 0.4597 0.2654 0.3358 ( 7454 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4400 0.4400 0.4670 0.4670 1.3239 1.3239 1.8117 1.8117 2.1318 2.1318 2.3979 2.3979 3.7138 3.7138 7.4776 7.4776 8.0913 8.0913 10.5167 10.5167 11.0658 11.0658 k = 0.4556 0.2631 0.3490 ( 7454 PWs) bands (ev): -40.7882 -40.7882 -40.1896 -40.1896 -40.1891 -40.1891 0.4423 0.4423 0.4751 0.4751 1.3348 1.3348 1.8181 1.8181 2.1234 2.1234 2.3925 2.3925 3.7497 3.7497 7.3425 7.3425 7.9851 7.9851 10.5508 10.5508 11.1950 11.1950 k = 0.4516 0.2607 0.3622 ( 7451 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4445 0.4445 0.4837 0.4837 1.3471 1.3471 1.8252 1.8252 2.1147 2.1147 2.3870 2.3870 3.7881 3.7881 7.2043 7.2043 7.8809 7.8809 10.5763 10.5763 11.3301 11.3301 k = 0.4476 0.2584 0.3753 ( 7449 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4466 0.4466 0.4924 0.4924 1.3610 1.3610 1.8330 1.8330 2.1059 2.1059 2.3813 2.3813 3.8290 3.8290 7.0638 7.0638 7.7790 7.7790 10.5940 10.5940 11.4706 11.4706 k = 0.4435 0.2561 0.3885 ( 7451 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4486 0.4486 0.5010 0.5010 1.3764 1.3764 1.8416 1.8416 2.0970 2.0970 2.3755 2.3755 3.8722 3.8722 6.9220 6.9220 7.6796 7.6796 10.6049 10.6049 11.6157 11.6157 k = 0.4395 0.2538 0.4017 ( 7451 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4505 0.4505 0.5094 0.5094 1.3933 1.3933 1.8509 1.8509 2.0881 2.0881 2.3696 2.3696 3.9175 3.9175 6.7796 6.7796 7.5828 7.5828 10.6098 10.6098 11.7649 11.7649 k = 0.4355 0.2514 0.4148 ( 7453 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4523 0.4523 0.5175 0.5175 1.4116 1.4116 1.8609 1.8609 2.0796 2.0796 2.3638 2.3638 3.9650 3.9650 6.6371 6.6371 7.4886 7.4886 10.6095 10.6095 11.9178 11.9178 k = 0.4315 0.2491 0.4280 ( 7454 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4540 0.4540 0.5251 0.5251 1.4313 1.4313 1.8716 1.8716 2.0715 2.0715 2.3580 2.3580 4.0143 4.0143 6.4953 6.4953 7.3972 7.3972 10.6049 10.6049 12.0739 12.0739 k = 0.4274 0.2468 0.4412 ( 7456 PWs) bands (ev): -40.7881 -40.7881 -40.1896 -40.1896 -40.1891 -40.1891 0.4557 0.4557 0.5321 0.5321 1.4522 1.4522 1.8828 1.8828 2.0641 2.0641 2.3523 2.3523 4.0655 4.0655 6.3547 6.3547 7.3085 7.3085 10.5965 10.5965 12.2330 12.2330 k = 0.4234 0.2444 0.4543 ( 7462 PWs) bands (ev): -40.7880 -40.7880 -40.1897 -40.1897 -40.1891 -40.1891 0.4572 0.4572 0.5384 0.5384 1.4741 1.4741 1.8945 1.8945 2.0577 2.0577 2.3467 2.3467 4.1183 4.1183 6.2158 6.2158 7.2227 7.2227 10.5848 10.5848 12.3945 12.3945 k = 0.4194 0.2421 0.4675 ( 7458 PWs) bands (ev): -40.7880 -40.7880 -40.1897 -40.1897 -40.1891 -40.1891 0.4585 0.4585 0.5441 0.5441 1.4965 1.4965 1.9064 1.9064 2.0529 2.0529 2.3414 2.3414 4.1727 4.1727 6.0791 6.0791 7.1399 7.1399 10.5704 10.5704 12.5578 12.5578 k = 0.4153 0.2398 0.4807 ( 7454 PWs) bands (ev): -40.7880 -40.7880 -40.1897 -40.1897 -40.1890 -40.1890 0.4597 0.4597 0.5490 0.5490 1.5192 1.5192 1.9179 1.9179 2.0502 2.0502 2.3364 2.3364 4.2285 4.2285 5.9451 5.9451 7.0600 7.0600 10.5536 10.5536 12.7214 12.7214 k = 0.4113 0.2375 0.4938 ( 7459 PWs) bands (ev): -40.7880 -40.7880 -40.1898 -40.1898 -40.1890 -40.1890 0.4607 0.4607 0.5532 0.5532 1.5416 1.5416 1.9285 1.9285 2.0505 2.0505 2.3318 2.3318 4.2854 4.2854 5.8144 5.8144 6.9832 6.9832 10.5347 10.5347 12.8785 12.8785 k = 0.4073 0.2351 0.5070 ( 7461 PWs) bands (ev): -40.7880 -40.7880 -40.1898 -40.1898 -40.1890 -40.1890 0.4616 0.4616 0.5566 0.5566 1.5633 1.5633 1.9372 1.9372 2.0545 2.0545 2.3279 2.3279 4.3433 4.3433 5.6876 5.6876 6.9096 6.9096 10.5141 10.5141 12.9815 12.9815 k = 0.4032 0.2328 0.5202 ( 7457 PWs) bands (ev): -40.7880 -40.7880 -40.1899 -40.1899 -40.1889 -40.1889 0.4622 0.4622 0.5594 0.5594 1.5836 1.5836 1.9437 1.9437 2.0628 2.0628 2.3249 2.3249 4.4018 4.4018 5.5656 5.5656 6.8392 6.8392 10.4919 10.4919 12.9818 12.9818 k = 0.3992 0.2305 0.5334 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1899 -40.1899 -40.1889 -40.1889 0.4626 0.4626 0.5615 0.5615 1.6022 1.6022 1.9479 1.9479 2.0752 2.0752 2.3232 2.3232 4.4603 4.4603 5.4492 5.4492 6.7722 6.7722 10.4684 10.4684 12.9532 12.9532 k = 0.3952 0.2281 0.5465 ( 7462 PWs) bands (ev): -40.7879 -40.7879 -40.1900 -40.1900 -40.1888 -40.1888 0.4628 0.4628 0.5630 0.5630 1.6184 1.6184 1.9504 1.9504 2.0905 2.0905 2.3232 2.3232 4.5180 4.5180 5.3399 5.3399 6.7087 6.7087 10.4438 10.4438 12.9161 12.9161 k = 0.3911 0.2258 0.5597 ( 7458 PWs) bands (ev): -40.7879 -40.7879 -40.1901 -40.1901 -40.1888 -40.1888 0.4628 0.4628 0.5640 0.5640 1.6318 1.6318 1.9520 1.9520 2.1073 2.1073 2.3254 2.3254 4.5732 4.5732 5.2399 5.2399 6.6488 6.6488 10.4181 10.4181 12.8745 12.8745 k = 0.3871 0.2235 0.5729 ( 7462 PWs) bands (ev): -40.7879 -40.7879 -40.1902 -40.1902 -40.1887 -40.1887 0.4626 0.4626 0.5645 0.5645 1.6422 1.6422 1.9533 1.9533 2.1239 2.1239 2.3306 2.3306 4.6228 4.6228 5.1528 5.1528 6.5925 6.5925 10.3916 10.3916 12.8298 12.8298 k = 0.3831 0.2212 0.5860 ( 7458 PWs) bands (ev): -40.7879 -40.7879 -40.1902 -40.1902 -40.1886 -40.1886 0.4621 0.4621 0.5646 0.5646 1.6493 1.6493 1.9547 1.9547 2.1387 2.1387 2.3393 2.3393 4.6609 4.6609 5.0854 5.0854 6.5401 6.5401 10.3643 10.3643 12.7832 12.7832 k = 0.3790 0.2188 0.5992 ( 7462 PWs) bands (ev): -40.7879 -40.7879 -40.1903 -40.1903 -40.1886 -40.1886 0.4614 0.4614 0.5643 0.5643 1.6532 1.6532 1.9565 1.9565 2.1506 2.1506 2.3517 2.3517 4.6780 4.6780 5.0478 5.0478 6.4916 6.4916 10.3363 10.3363 12.7354 12.7354 k = 0.3750 0.2165 0.6124 ( 7454 PWs) bands (ev): -40.7879 -40.7879 -40.1904 -40.1904 -40.1885 -40.1885 0.4604 0.4604 0.5636 0.5636 1.6538 1.6538 1.9586 1.9586 2.1590 2.1590 2.3671 2.3671 4.6678 4.6678 5.0474 5.0474 6.4472 6.4472 10.3079 10.3079 12.6868 12.6868 k = 0.6250-0.0722 0.4082 ( 7454 PWs) bands (ev): -40.7879 -40.7879 -40.1904 -40.1904 -40.1885 -40.1885 0.4604 0.4604 0.5636 0.5636 1.6538 1.6538 1.9586 1.9586 2.1590 2.1590 2.3671 2.3671 4.6678 4.6678 5.0474 5.0474 6.4472 6.4472 10.3079 10.3079 12.6868 12.6868 k = 0.6181-0.0842 0.4082 ( 7458 PWs) bands (ev): -40.7879 -40.7879 -40.1905 -40.1905 -40.1883 -40.1883 0.4584 0.4584 0.5623 0.5623 1.6513 1.6513 1.9625 1.9625 2.1705 2.1705 2.3959 2.3959 4.6279 4.6279 5.0805 5.0805 6.3760 6.3760 10.2570 10.2570 12.6037 12.6037 k = 0.6111-0.0962 0.4082 ( 7446 PWs) bands (ev): -40.7879 -40.7879 -40.1907 -40.1907 -40.1882 -40.1882 0.4559 0.4559 0.5609 0.5609 1.6475 1.6475 1.9660 1.9660 2.1820 2.1820 2.4249 2.4249 4.5874 4.5874 5.1193 5.1193 6.3085 6.3085 10.2035 10.2035 12.5232 12.5232 k = 0.6042-0.1083 0.4082 ( 7436 PWs) bands (ev): -40.7879 -40.7879 -40.1908 -40.1908 -40.1881 -40.1881 0.4530 0.4530 0.5595 0.5595 1.6428 1.6428 1.9694 1.9694 2.1933 2.1933 2.4537 2.4537 4.5475 4.5475 5.1618 5.1618 6.2449 6.2449 10.1477 10.1477 12.4463 12.4463 k = 0.5972-0.1203 0.4082 ( 7432 PWs) bands (ev): -40.7879 -40.7879 -40.1909 -40.1909 -40.1880 -40.1880 0.4496 0.4496 0.5582 0.5582 1.6376 1.6376 1.9726 1.9726 2.2043 2.2043 2.4819 2.4819 4.5089 4.5089 5.2069 5.2069 6.1852 6.1852 10.0897 10.0897 12.3738 12.3738 k = 0.5903-0.1323 0.4082 ( 7432 PWs) bands (ev): -40.7879 -40.7879 -40.1910 -40.1910 -40.1879 -40.1879 0.4459 0.4459 0.5570 0.5570 1.6321 1.6321 1.9758 1.9758 2.2150 2.2150 2.5091 2.5091 4.4719 4.4719 5.2534 5.2534 6.1298 6.1298 10.0300 10.0300 12.3064 12.3064 k = 0.5833-0.1443 0.4082 ( 7432 PWs) bands (ev): -40.7879 -40.7879 -40.1911 -40.1911 -40.1878 -40.1878 0.4418 0.4418 0.5559 0.5559 1.6267 1.6267 1.9789 1.9789 2.2253 2.2253 2.5351 2.5351 4.4370 4.4370 5.3002 5.3002 6.0790 6.0790 9.9694 9.9694 12.2443 12.2443 k = 0.5764-0.1564 0.4082 ( 7440 PWs) bands (ev): -40.7879 -40.7879 -40.1912 -40.1912 -40.1877 -40.1877 0.4375 0.4375 0.5550 0.5550 1.6214 1.6214 1.9820 1.9820 2.2351 2.2351 2.5596 2.5596 4.4043 4.4043 5.3462 5.3462 6.0331 6.0331 9.9084 9.9084 12.1879 12.1879 k = 0.5694-0.1684 0.4082 ( 7432 PWs) bands (ev): -40.7879 -40.7879 -40.1913 -40.1913 -40.1876 -40.1876 0.4332 0.4332 0.5542 0.5542 1.6164 1.6164 1.9849 1.9849 2.2443 2.2443 2.5824 2.5824 4.3740 4.3740 5.3905 5.3905 5.9924 5.9924 9.8478 9.8478 12.1372 12.1372 k = 0.5625-0.1804 0.4082 ( 7424 PWs) bands (ev): -40.7878 -40.7878 -40.1913 -40.1913 -40.1875 -40.1875 0.4287 0.4287 0.5536 0.5536 1.6117 1.6117 1.9876 1.9876 2.2530 2.2530 2.6034 2.6034 4.3462 4.3462 5.4317 5.4317 5.9575 5.9575 9.7887 9.7887 12.0922 12.0922 k = 0.5556-0.1925 0.4082 ( 7446 PWs) bands (ev): -40.7879 -40.7879 -40.1914 -40.1914 -40.1874 -40.1874 0.4244 0.4244 0.5530 0.5530 1.6075 1.6075 1.9902 1.9902 2.2609 2.2609 2.6225 2.6225 4.3210 4.3210 5.4686 5.4686 5.9290 5.9290 9.7320 9.7320 12.0526 12.0526 k = 0.5486-0.2045 0.4082 ( 7446 PWs) bands (ev): -40.7879 -40.7879 -40.1915 -40.1915 -40.1874 -40.1874 0.4204 0.4204 0.5526 0.5526 1.6038 1.6038 1.9926 1.9926 2.2682 2.2682 2.6396 2.6396 4.2986 4.2986 5.5001 5.5001 5.9072 5.9072 9.6787 9.6787 12.0183 12.0183 k = 0.5417-0.2165 0.4082 ( 7446 PWs) bands (ev): -40.7879 -40.7879 -40.1916 -40.1916 -40.1873 -40.1873 0.4166 0.4166 0.5523 0.5523 1.6006 1.6006 1.9948 1.9948 2.2746 2.2746 2.6546 2.6546 4.2790 4.2790 5.5253 5.5253 5.8923 5.8923 9.6298 9.6298 11.9892 11.9892 k = 0.5347-0.2285 0.4082 ( 7432 PWs) bands (ev): -40.7878 -40.7878 -40.1916 -40.1916 -40.1873 -40.1873 0.4132 0.4132 0.5520 0.5520 1.5978 1.5978 1.9966 1.9966 2.2801 2.2801 2.6674 2.6674 4.2623 4.2623 5.5437 5.5437 5.8841 5.8841 9.5864 9.5864 11.9650 11.9650 k = 0.5278-0.2406 0.4082 ( 7432 PWs) bands (ev): -40.7878 -40.7878 -40.1916 -40.1916 -40.1872 -40.1872 0.4103 0.4103 0.5518 0.5518 1.5956 1.5956 1.9982 1.9982 2.2847 2.2847 2.6779 2.6779 4.2485 4.2485 5.5560 5.5560 5.8812 5.8812 9.5494 9.5494 11.9455 11.9455 k = 0.5208-0.2526 0.4082 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1872 -40.1872 0.4080 0.4080 0.5517 0.5517 1.5939 1.5939 1.9994 1.9994 2.2883 2.2883 2.6861 2.6861 4.2377 4.2377 5.5633 5.5633 5.8820 5.8820 9.5196 9.5196 11.9306 11.9306 k = 0.5139-0.2646 0.4082 ( 7452 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1872 -40.1872 0.4063 0.4063 0.5516 0.5516 1.5927 1.5927 2.0003 2.0003 2.2910 2.2910 2.6920 2.6920 4.2300 4.2300 5.5671 5.5671 5.8843 5.8843 9.4979 9.4979 11.9200 11.9200 k = 0.5069-0.2766 0.4082 ( 7464 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1872 -40.1872 0.4053 0.4053 0.5515 0.5515 1.5919 1.5919 2.0009 2.0009 2.2926 2.2926 2.6956 2.6956 4.2253 4.2253 5.5688 5.5688 5.8865 5.8865 9.4846 9.4846 11.9137 11.9137 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -40.7879 -40.7879 -40.1917 -40.1917 -40.1872 -40.1872 0.4049 0.4049 0.5515 0.5515 1.5917 1.5917 2.0010 2.0010 2.2931 2.2931 2.6968 2.6968 4.2238 4.2238 5.5693 5.5693 5.8873 5.8873 9.4801 9.4801 11.9116 11.9116 Writing output data file Li3Au.save init_run : 0.18s CPU 0.31s WALL ( 1 calls) electrons : 120.96s CPU 122.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 120.95s CPU 122.73s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 334 calls) cegterg : 106.24s CPU 107.47s WALL ( 414 calls) Called by sum_band: Called by *egterg: h_psi : 84.22s CPU 85.04s WALL ( 6974 calls) s_psi : 1.53s CPU 1.73s WALL ( 6974 calls) g_psi : 0.22s CPU 0.23s WALL ( 6226 calls) cdiaghg : 22.71s CPU 22.96s WALL ( 6560 calls) cegterg:over : 3.31s CPU 3.37s WALL ( 6226 calls) cegterg:upda : 3.77s CPU 3.83s WALL ( 6226 calls) cegterg:last : 1.52s CPU 1.54s WALL ( 1155 calls) cdiaghg:chol : 1.34s CPU 1.35s WALL ( 6560 calls) cdiaghg:inve : 0.50s CPU 0.51s WALL ( 6560 calls) cdiaghg:para : 1.43s CPU 1.40s WALL ( 13120 calls) Called by h_psi: h_psi:vloc : 79.26s CPU 80.34s WALL ( 6974 calls) h_psi:vnl : 4.74s CPU 4.51s WALL ( 6974 calls) add_vuspsi : 2.23s CPU 2.12s WALL ( 6974 calls) General routines calbec : 2.49s CPU 2.37s WALL ( 6974 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 75.32s CPU 76.06s WALL ( 452764 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.19s CPU 0.24s WALL ( 668 calls) Parallel routines fft_scatter : 23.52s CPU 23.60s WALL ( 452787 calls) PWSCF : 2m14.18s CPU 2m24.81s WALL This run was terminated on: 13:35:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=