Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:45:21 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: ./HgTe.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 23 7 1723 452 73 Max 58 24 8 1729 472 76 Sum 2065 847 253 62079 16529 2685 bravais-lattice index = 14 lattice parameter (alat) = 8.4985 a.u. unit-cell volume = 434.0181 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.498474 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 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 PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 332 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0030120 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0030120 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0030120 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0030120 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0030120 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0030120 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0030120 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0030120 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0030120 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0030120 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0030120 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0030120 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0030120 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0030120 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0030120 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0030120 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0030120 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0030120 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0030120 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0030120 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0030120 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0030120 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0030120 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0030120 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0030120 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0030120 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0030120 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0030120 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0030120 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0030120 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0030120 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0030120 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0030120 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0030120 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0030120 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0030120 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0030120 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0030120 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0030120 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0030120 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0030120 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0030120 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0030120 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0030120 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0030120 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0030120 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0030120 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0030120 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0030120 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030120 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030120 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030120 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030120 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030120 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030120 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030120 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030120 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030120 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030120 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030120 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030120 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030120 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030120 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030120 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030120 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030120 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030120 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030120 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030120 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030120 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030120 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030120 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030120 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 78) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030120 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030120 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030120 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030120 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030120 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030120 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030120 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030120 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030120 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030120 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030120 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030120 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030120 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030120 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030120 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030120 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030120 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0030120 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0030120 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0030120 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0030120 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0030120 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0030120 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0030120 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0030120 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0030120 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0030120 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0030120 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0030120 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0030120 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0030120 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0030120 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0030120 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0030120 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0030120 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0030120 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0030120 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0030120 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0030120 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0030120 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0030120 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0030120 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0030120 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0030120 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0030120 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0030120 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0030120 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0030120 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0030120 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0030120 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0030120 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0030120 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0030120 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0030120 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0030120 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0030120 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0030120 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0030120 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0030120 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0030120 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0030120 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0030120 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0030120 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0030120 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0030120 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0030120 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0030120 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0030120 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0030120 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 152) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030120 k( 153) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030120 k( 154) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030120 k( 155) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030120 k( 156) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030120 k( 157) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030120 k( 158) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030120 k( 159) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030120 k( 160) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030120 k( 161) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030120 k( 162) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030120 k( 163) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030120 k( 164) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030120 k( 165) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030120 k( 166) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030120 k( 167) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030120 k( 168) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030120 k( 169) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030120 k( 170) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030120 k( 171) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030120 k( 172) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030120 k( 173) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030120 k( 174) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030120 k( 175) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030120 k( 176) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030120 k( 177) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030120 k( 178) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030120 k( 179) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030120 k( 180) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030120 k( 181) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030120 k( 182) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030120 k( 183) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030120 k( 184) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030120 k( 185) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030120 k( 186) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030120 k( 187) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030120 k( 188) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030120 k( 189) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030120 k( 190) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030120 k( 191) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030120 k( 192) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030120 k( 193) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030120 k( 194) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 196) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0030120 k( 197) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0030120 k( 198) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0030120 k( 199) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0030120 k( 200) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0030120 k( 201) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0030120 k( 202) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0030120 k( 203) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0030120 k( 204) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0030120 k( 205) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0030120 k( 206) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0030120 k( 207) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0030120 k( 208) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0030120 k( 209) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0030120 k( 210) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0030120 k( 211) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0030120 k( 212) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0030120 k( 213) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0030120 k( 214) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0030120 k( 215) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0030120 k( 216) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0030120 k( 217) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0030120 k( 218) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0030120 k( 219) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0030120 k( 220) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0030120 k( 221) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0030120 k( 222) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0030120 k( 223) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0030120 k( 224) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0030120 k( 225) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0030120 k( 226) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 228) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030120 k( 229) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030120 k( 230) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030120 k( 231) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030120 k( 232) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030120 k( 233) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030120 k( 234) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030120 k( 235) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030120 k( 236) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030120 k( 237) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030120 k( 238) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030120 k( 239) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030120 k( 240) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030120 k( 241) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030120 k( 242) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030120 k( 243) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030120 k( 244) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030120 k( 245) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 246) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 247) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030120 k( 248) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030120 k( 249) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030120 k( 250) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030120 k( 251) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030120 k( 252) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030120 k( 253) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030120 k( 254) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030120 k( 255) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030120 k( 256) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030120 k( 257) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030120 k( 258) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030120 k( 259) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030120 k( 260) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030120 k( 261) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030120 k( 262) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030120 k( 263) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030120 k( 264) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030120 k( 265) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030120 k( 266) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030120 k( 267) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030120 k( 268) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030120 k( 269) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030120 k( 270) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030120 k( 271) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030120 k( 272) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030120 k( 273) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030120 k( 274) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030120 k( 275) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030120 k( 276) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030120 k( 277) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030120 k( 278) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030120 k( 279) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030120 k( 280) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030120 k( 281) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 282) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 283) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0030120 k( 284) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0030120 k( 285) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0030120 k( 286) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0030120 k( 287) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0030120 k( 288) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0030120 k( 289) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0030120 k( 290) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0030120 k( 291) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0030120 k( 292) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0030120 k( 293) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0030120 k( 294) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0030120 k( 295) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0030120 k( 296) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0030120 k( 297) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0030120 k( 298) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0030120 k( 299) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0030120 k( 300) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0030120 k( 301) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0030120 k( 302) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0030120 k( 303) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0030120 k( 304) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0030120 k( 305) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0030120 k( 306) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0030120 k( 307) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0030120 k( 308) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0030120 k( 309) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0030120 k( 310) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0030120 k( 311) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0030120 k( 312) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0030120 k( 313) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 314) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 315) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030120 k( 316) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030120 k( 317) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030120 k( 318) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030120 k( 319) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030120 k( 320) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030120 k( 321) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030120 k( 322) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030120 k( 323) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030120 k( 324) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030120 k( 325) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030120 k( 326) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030120 k( 327) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030120 k( 328) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030120 k( 329) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030120 k( 330) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030120 k( 331) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030120 k( 332) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 -0.0000000 0.0100000), wk = 0.0030120 k( 3) = ( 0.0200000 -0.0000000 0.0200000), wk = 0.0030120 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0030120 k( 5) = ( 0.0400000 -0.0000000 0.0400000), wk = 0.0030120 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0030120 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0030120 k( 8) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0030120 k( 9) = ( 0.0800000 -0.0000000 0.0800000), wk = 0.0030120 k( 10) = ( 0.0900000 0.0000000 0.0900000), wk = 0.0030120 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0030120 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0030120 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0030120 k( 14) = ( 0.1300000 -0.0000000 0.1300000), wk = 0.0030120 k( 15) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0030120 k( 16) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0030120 k( 17) = ( 0.1600000 -0.0000000 0.1600000), wk = 0.0030120 k( 18) = ( 0.1700000 0.0000000 0.1700000), wk = 0.0030120 k( 19) = ( 0.1800000 0.0000000 0.1800000), wk = 0.0030120 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0030120 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0030120 k( 22) = ( 0.2100000 -0.0000000 0.2100000), wk = 0.0030120 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0030120 k( 24) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0030120 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0030120 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0030120 k( 27) = ( 0.2600000 -0.0000000 0.2600000), wk = 0.0030120 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0030120 k( 29) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0030120 k( 30) = ( 0.2900000 -0.0000000 0.2900000), wk = 0.0030120 k( 31) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0030120 k( 32) = ( 0.3100000 -0.0000000 0.3100000), wk = 0.0030120 k( 33) = ( 0.3200000 -0.0000000 0.3200000), wk = 0.0030120 k( 34) = ( 0.3300000 -0.0000000 0.3300000), wk = 0.0030120 k( 35) = ( 0.3400000 0.0000000 0.3400000), wk = 0.0030120 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0030120 k( 37) = ( 0.3600000 0.0000000 0.3600000), wk = 0.0030120 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0030120 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0030120 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0030120 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0030120 k( 42) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0030120 k( 43) = ( 0.4200000 -0.0000000 0.4200000), wk = 0.0030120 k( 44) = ( 0.4300000 0.0000000 0.4300000), wk = 0.0030120 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0030120 k( 46) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0030120 k( 47) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0030120 k( 48) = ( 0.4700000 -0.0000000 0.4700000), wk = 0.0030120 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0030120 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0030120 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030120 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030120 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030120 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030120 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030120 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030120 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030120 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030120 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030120 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030120 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030120 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030120 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030120 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030120 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030120 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030120 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030120 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030120 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030120 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030120 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030120 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030120 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030120 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030120 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030120 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030120 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030120 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030120 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030120 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030120 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030120 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030120 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030120 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030120 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030120 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030120 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030120 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030120 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030120 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030120 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030120 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0030120 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0030120 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0030120 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0030120 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0030120 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0030120 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0030120 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0030120 k( 106) = ( 0.3113207 0.3113207 0.6226415), wk = 0.0030120 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0030120 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0030120 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0030120 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0030120 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0030120 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0030120 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0030120 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0030120 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0030120 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0030120 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0030120 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0030120 k( 119) = ( 0.2193396 0.2193396 0.4386793), wk = 0.0030120 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0030120 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0030120 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0030120 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0030120 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0030120 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0030120 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0030120 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0030120 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0030120 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0030120 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0030120 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0030120 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0030120 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0030120 k( 134) = ( 0.1132076 0.1132075 0.2264151), wk = 0.0030120 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0030120 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0030120 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0030120 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0030120 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0030120 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0030120 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0030120 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0030120 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0030120 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0030120 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0030120 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0030120 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0030120 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0030120 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0030120 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 152) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030120 k( 153) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030120 k( 154) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030120 k( 155) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030120 k( 156) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030120 k( 157) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030120 k( 158) = ( 0.0813954 0.0813953 0.0813954), wk = 0.0030120 k( 159) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030120 k( 160) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030120 k( 161) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030120 k( 162) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030120 k( 163) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030120 k( 164) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030120 k( 165) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030120 k( 166) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030120 k( 167) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030120 k( 168) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030120 k( 169) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030120 k( 170) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030120 k( 171) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030120 k( 172) = ( 0.2441860 0.2441860 0.2441861), wk = 0.0030120 k( 173) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030120 k( 174) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030120 k( 175) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030120 k( 176) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030120 k( 177) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030120 k( 178) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030120 k( 179) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030120 k( 180) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030120 k( 181) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030120 k( 182) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030120 k( 183) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030120 k( 184) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030120 k( 185) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030120 k( 186) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030120 k( 187) = ( 0.4186047 0.4186047 0.4186046), wk = 0.0030120 k( 188) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030120 k( 189) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030120 k( 190) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030120 k( 191) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030120 k( 192) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030120 k( 193) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030120 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 196) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0030120 k( 197) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0030120 k( 198) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0030120 k( 199) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0030120 k( 200) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0030120 k( 201) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0030120 k( 202) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0030120 k( 203) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0030120 k( 204) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0030120 k( 205) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0030120 k( 206) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0030120 k( 207) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0030120 k( 208) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0030120 k( 209) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0030120 k( 210) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0030120 k( 211) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0030120 k( 212) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0030120 k( 213) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0030120 k( 214) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0030120 k( 215) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0030120 k( 216) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0030120 k( 217) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0030120 k( 218) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0030120 k( 219) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0030120 k( 220) = ( 0.6008064 0.2983871 0.6008065), wk = 0.0030120 k( 221) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0030120 k( 222) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0030120 k( 223) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0030120 k( 224) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0030120 k( 225) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0030120 k( 226) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 228) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030120 k( 229) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030120 k( 230) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030120 k( 231) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030120 k( 232) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030120 k( 233) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030120 k( 234) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030120 k( 235) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030120 k( 236) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030120 k( 237) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030120 k( 238) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030120 k( 239) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030120 k( 240) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030120 k( 241) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030120 k( 242) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030120 k( 243) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030120 k( 244) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030120 k( 245) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 247) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030120 k( 248) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030120 k( 249) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030120 k( 250) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030120 k( 251) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030120 k( 252) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030120 k( 253) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030120 k( 254) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030120 k( 255) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030120 k( 256) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030120 k( 257) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030120 k( 258) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030120 k( 259) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030120 k( 260) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030120 k( 261) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030120 k( 262) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030120 k( 263) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030120 k( 264) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030120 k( 265) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030120 k( 266) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030120 k( 267) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030120 k( 268) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030120 k( 269) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030120 k( 270) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030120 k( 271) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030120 k( 272) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030120 k( 273) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030120 k( 274) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030120 k( 275) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030120 k( 276) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030120 k( 277) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030120 k( 278) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030120 k( 279) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030120 k( 280) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030120 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 282) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 283) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0030120 k( 284) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0030120 k( 285) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0030120 k( 286) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0030120 k( 287) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0030120 k( 288) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0030120 k( 289) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0030120 k( 290) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0030120 k( 291) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0030120 k( 292) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0030120 k( 293) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0030120 k( 294) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0030120 k( 295) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0030120 k( 296) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0030120 k( 297) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0030120 k( 298) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0030120 k( 299) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0030120 k( 300) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0030120 k( 301) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0030120 k( 302) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0030120 k( 303) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0030120 k( 304) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0030120 k( 305) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0030120 k( 306) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0030120 k( 307) = ( 0.3991936 0.3991935 0.7016129), wk = 0.0030120 k( 308) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0030120 k( 309) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0030120 k( 310) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0030120 k( 311) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0030120 k( 312) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0030120 k( 313) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 314) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 315) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030120 k( 316) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030120 k( 317) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030120 k( 318) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030120 k( 319) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030120 k( 320) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030120 k( 321) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030120 k( 322) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030120 k( 323) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030120 k( 324) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030120 k( 325) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030120 k( 326) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030120 k( 327) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030120 k( 328) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030120 k( 329) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030120 k( 330) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030120 k( 331) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030120 k( 332) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 Dense grid: 62079 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 16529 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 128, 26) NL pseudopotentials 0.07 Mb ( 64, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1724) G-vector shells 0.00 Mb ( 454) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 128, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./HgTe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.4 secs Computing kpt #: 6 total cpu time spent up to now is 3.7 secs Computing kpt #: 7 total cpu time spent up to now is 4.0 secs Computing kpt #: 8 total cpu time spent up to now is 4.2 secs Computing kpt #: 9 total cpu time spent up to now is 4.5 secs Computing kpt #: 10 total cpu time spent up to now is 4.7 secs Computing kpt #: 11 total cpu time spent up to now is 5.0 secs Computing kpt #: 12 total cpu time spent up to now is 5.2 secs Computing kpt #: 13 total cpu time spent up to now is 5.4 secs Computing kpt #: 14 total cpu time spent up to now is 5.7 secs Computing kpt #: 15 total cpu time spent up to now is 5.9 secs Computing kpt #: 16 total cpu time spent up to now is 6.1 secs Computing kpt #: 17 total cpu time spent up to now is 6.3 secs Computing kpt #: 18 total cpu time spent up to now is 6.5 secs Computing kpt #: 19 total cpu time spent up to now is 6.7 secs Computing kpt #: 20 total cpu time spent up to now is 6.9 secs Computing kpt #: 21 total cpu time spent up to now is 7.1 secs Computing kpt #: 22 total cpu time spent up to now is 7.3 secs Computing kpt #: 23 total cpu time spent up to now is 7.5 secs Computing kpt #: 24 total cpu time spent up to now is 7.7 secs Computing kpt #: 25 total cpu time spent up to now is 7.9 secs Computing kpt #: 26 total cpu time spent up to now is 8.0 secs Computing kpt #: 27 total cpu time spent up to now is 8.2 secs Computing kpt #: 28 total cpu time spent up to now is 8.3 secs Computing kpt #: 29 total cpu time spent up to now is 8.5 secs Computing kpt #: 30 total cpu time spent up to now is 8.6 secs Computing kpt #: 31 total cpu time spent up to now is 8.8 secs Computing kpt #: 32 total cpu time spent up to now is 8.9 secs Computing kpt #: 33 total cpu time spent up to now is 9.1 secs Computing kpt #: 34 total cpu time spent up to now is 9.2 secs Computing kpt #: 35 total cpu time spent up to now is 9.4 secs Computing kpt #: 36 total cpu time spent up to now is 9.5 secs Computing kpt #: 37 total cpu time spent up to now is 9.6 secs Computing kpt #: 38 total cpu time spent up to now is 9.8 secs Computing kpt #: 39 total cpu time spent up to now is 9.9 secs Computing kpt #: 40 total cpu time spent up to now is 10.1 secs Computing kpt #: 41 total cpu time spent up to now is 10.2 secs Computing kpt #: 42 total cpu time spent up to now is 10.3 secs Computing kpt #: 43 total cpu time spent up to now is 10.5 secs Computing kpt #: 44 total cpu time spent up to now is 10.6 secs Computing kpt #: 45 total cpu time spent up to now is 10.8 secs Computing kpt #: 46 total cpu time spent up to now is 10.9 secs Computing kpt #: 47 total cpu time spent up to now is 11.0 secs Computing kpt #: 48 total cpu time spent up to now is 11.2 secs Computing kpt #: 49 total cpu time spent up to now is 11.3 secs Computing kpt #: 50 total cpu time spent up to now is 11.5 secs Computing kpt #: 51 total cpu time spent up to now is 11.6 secs Computing kpt #: 52 total cpu time spent up to now is 11.7 secs Computing kpt #: 53 total cpu time spent up to now is 11.8 secs Computing kpt #: 54 total cpu time spent up to now is 12.0 secs Computing kpt #: 55 total cpu time spent up to now is 12.1 secs Computing kpt #: 56 total cpu time spent up to now is 12.2 secs Computing kpt #: 57 total cpu time spent up to now is 12.4 secs Computing kpt #: 58 total cpu time spent up to now is 12.5 secs Computing kpt #: 59 total cpu time spent up to now is 12.7 secs Computing kpt #: 60 total cpu time spent up to now is 12.8 secs Computing kpt #: 61 total cpu time spent up to now is 13.0 secs Computing kpt #: 62 total cpu time spent up to now is 13.1 secs Computing kpt #: 63 total cpu time spent up to now is 13.3 secs Computing kpt #: 64 total cpu time spent up to now is 13.4 secs Computing kpt #: 65 total cpu time spent up to now is 13.6 secs Computing kpt #: 66 total cpu time spent up to now is 13.7 secs Computing kpt #: 67 total cpu time spent up to now is 13.9 secs Computing kpt #: 68 total cpu time spent up to now is 14.0 secs Computing kpt #: 69 total cpu time spent up to now is 14.2 secs Computing kpt #: 70 total cpu time spent up to now is 14.3 secs Computing kpt #: 71 total cpu time spent up to now is 14.5 secs Computing kpt #: 72 total cpu time spent up to now is 14.6 secs Computing kpt #: 73 total cpu time spent up to now is 14.8 secs Computing kpt #: 74 total cpu time spent up to now is 15.0 secs Computing kpt #: 75 total cpu time spent up to now is 15.1 secs Computing kpt #: 76 total cpu time spent up to now is 15.3 secs Computing kpt #: 77 total cpu time spent up to now is 15.4 secs Computing kpt #: 78 total cpu time spent up to now is 15.6 secs Computing kpt #: 79 total cpu time spent up to now is 15.7 secs Computing kpt #: 80 total cpu time spent up to now is 15.9 secs Computing kpt #: 81 total cpu time spent up to now is 16.0 secs Computing kpt #: 82 total cpu time spent up to now is 16.2 secs Computing kpt #: 83 total cpu time spent up to now is 16.3 secs Computing kpt #: 84 total cpu time spent up to now is 16.5 secs Computing kpt #: 85 total cpu time spent up to now is 16.6 secs Computing kpt #: 86 total cpu time spent up to now is 16.8 secs Computing kpt #: 87 total cpu time spent up to now is 16.9 secs Computing kpt #: 88 total cpu time spent up to now is 17.1 secs Computing kpt #: 89 total cpu time spent up to now is 17.3 secs Computing kpt #: 90 total cpu time spent up to now is 17.4 secs Computing kpt #: 91 total cpu time spent up to now is 17.6 secs Computing kpt #: 92 total cpu time spent up to now is 17.7 secs Computing kpt #: 93 total cpu time spent up to now is 17.9 secs Computing kpt #: 94 total cpu time spent up to now is 18.0 secs Computing kpt #: 95 total cpu time spent up to now is 18.2 secs Computing kpt #: 96 total cpu time spent up to now is 18.4 secs Computing kpt #: 97 total cpu time spent up to now is 18.5 secs Computing kpt #: 98 total cpu time spent up to now is 18.7 secs Computing kpt #: 99 total cpu time spent up to now is 18.9 secs Computing kpt #: 100 total cpu time spent up to now is 19.0 secs Computing kpt #: 101 total cpu time spent up to now is 19.2 secs Computing kpt #: 102 total cpu time spent up to now is 19.3 secs Computing kpt #: 103 total cpu time spent up to now is 19.5 secs Computing kpt #: 104 total cpu time spent up to now is 19.6 secs Computing kpt #: 105 total cpu time spent up to now is 19.8 secs Computing kpt #: 106 total cpu time spent up to now is 19.9 secs Computing kpt #: 107 total cpu time spent up to now is 20.0 secs Computing kpt #: 108 total cpu time spent up to now is 20.2 secs Computing kpt #: 109 total cpu time spent up to now is 20.3 secs Computing kpt #: 110 total cpu time spent up to now is 20.5 secs Computing kpt #: 111 total cpu time spent up to now is 20.6 secs Computing kpt #: 112 total cpu time spent up to now is 20.8 secs Computing kpt #: 113 total cpu time spent up to now is 20.9 secs Computing kpt #: 114 total cpu time spent up to now is 21.1 secs Computing kpt #: 115 total cpu time spent up to now is 21.2 secs Computing kpt #: 116 total cpu time spent up to now is 21.4 secs Computing kpt #: 117 total cpu time spent up to now is 21.5 secs Computing kpt #: 118 total cpu time spent up to now is 21.7 secs Computing kpt #: 119 total cpu time spent up to now is 21.8 secs Computing kpt #: 120 total cpu time spent up to now is 22.0 secs Computing kpt #: 121 total cpu time spent up to now is 22.1 secs Computing kpt #: 122 total cpu time spent up to now is 22.3 secs Computing kpt #: 123 total cpu time spent up to now is 22.4 secs Computing kpt #: 124 total cpu time spent up to now is 22.5 secs Computing kpt #: 125 total cpu time spent up to now is 22.7 secs Computing kpt #: 126 total cpu time spent up to now is 22.8 secs Computing kpt #: 127 total cpu time spent up to now is 23.0 secs Computing kpt #: 128 total cpu time spent up to now is 23.1 secs Computing kpt #: 129 total cpu time spent up to now is 23.3 secs Computing kpt #: 130 total cpu time spent up to now is 23.4 secs Computing kpt #: 131 total cpu time spent up to now is 23.6 secs Computing kpt #: 132 total cpu time spent up to now is 23.8 secs Computing kpt #: 133 total cpu time spent up to now is 23.9 secs Computing kpt #: 134 total cpu time spent up to now is 24.1 secs Computing kpt #: 135 total cpu time spent up to now is 24.2 secs Computing kpt #: 136 total cpu time spent up to now is 24.4 secs Computing kpt #: 137 total cpu time spent up to now is 24.5 secs Computing kpt #: 138 total cpu time spent up to now is 24.7 secs Computing kpt #: 139 total cpu time spent up to now is 24.9 secs Computing kpt #: 140 total cpu time spent up to now is 25.1 secs Computing kpt #: 141 total cpu time spent up to now is 25.3 secs Computing kpt #: 142 total cpu time spent up to now is 25.5 secs Computing kpt #: 143 total cpu time spent up to now is 25.7 secs Computing kpt #: 144 total cpu time spent up to now is 25.9 secs Computing kpt #: 145 total cpu time spent up to now is 26.1 secs Computing kpt #: 146 total cpu time spent up to now is 26.4 secs Computing kpt #: 147 total cpu time spent up to now is 26.6 secs Computing kpt #: 148 total cpu time spent up to now is 26.9 secs Computing kpt #: 149 total cpu time spent up to now is 27.2 secs Computing kpt #: 150 total cpu time spent up to now is 27.4 secs Computing kpt #: 151 total cpu time spent up to now is 27.6 secs Computing kpt #: 152 total cpu time spent up to now is 27.9 secs Computing kpt #: 153 total cpu time spent up to now is 28.1 secs Computing kpt #: 154 total cpu time spent up to now is 28.4 secs Computing kpt #: 155 total cpu time spent up to now is 28.6 secs Computing kpt #: 156 total cpu time spent up to now is 28.8 secs Computing kpt #: 157 total cpu time spent up to now is 29.1 secs Computing kpt #: 158 total cpu time spent up to now is 29.3 secs Computing kpt #: 159 total cpu time spent up to now is 29.5 secs Computing kpt #: 160 total cpu time spent up to now is 29.7 secs Computing kpt #: 161 total cpu time spent up to now is 29.9 secs Computing kpt #: 162 total cpu time spent up to now is 30.0 secs Computing kpt #: 163 total cpu time spent up to now is 30.2 secs Computing kpt #: 164 total cpu time spent up to now is 30.4 secs Computing kpt #: 165 total cpu time spent up to now is 30.6 secs Computing kpt #: 166 total cpu time spent up to now is 30.7 secs Computing kpt #: 167 total cpu time spent up to now is 30.9 secs Computing kpt #: 168 total cpu time spent up to now is 31.0 secs Computing kpt #: 169 total cpu time spent up to now is 31.2 secs Computing kpt #: 170 total cpu time spent up to now is 31.3 secs Computing kpt #: 171 total cpu time spent up to now is 31.5 secs Computing kpt #: 172 total cpu time spent up to now is 31.6 secs Computing kpt #: 173 total cpu time spent up to now is 31.7 secs Computing kpt #: 174 total cpu time spent up to now is 31.9 secs Computing kpt #: 175 total cpu time spent up to now is 32.0 secs Computing kpt #: 176 total cpu time spent up to now is 32.2 secs Computing kpt #: 177 total cpu time spent up to now is 32.3 secs Computing kpt #: 178 total cpu time spent up to now is 32.4 secs Computing kpt #: 179 total cpu time spent up to now is 32.6 secs Computing kpt #: 180 total cpu time spent up to now is 32.7 secs Computing kpt #: 181 total cpu time spent up to now is 32.8 secs Computing kpt #: 182 total cpu time spent up to now is 33.0 secs Computing kpt #: 183 total cpu time spent up to now is 33.1 secs Computing kpt #: 184 total cpu time spent up to now is 33.2 secs Computing kpt #: 185 total cpu time spent up to now is 33.4 secs Computing kpt #: 186 total cpu time spent up to now is 33.5 secs Computing kpt #: 187 total cpu time spent up to now is 33.6 secs Computing kpt #: 188 total cpu time spent up to now is 33.8 secs Computing kpt #: 189 total cpu time spent up to now is 33.9 secs Computing kpt #: 190 total cpu time spent up to now is 34.1 secs Computing kpt #: 191 total cpu time spent up to now is 34.2 secs Computing kpt #: 192 total cpu time spent up to now is 34.3 secs Computing kpt #: 193 total cpu time spent up to now is 34.5 secs Computing kpt #: 194 total cpu time spent up to now is 34.6 secs Computing kpt #: 195 total cpu time spent up to now is 34.7 secs Computing kpt #: 196 total cpu time spent up to now is 34.9 secs Computing kpt #: 197 total cpu time spent up to now is 35.0 secs Computing kpt #: 198 total cpu time spent up to now is 35.1 secs Computing kpt #: 199 total cpu time spent up to now is 35.3 secs Computing kpt #: 200 total cpu time spent up to now is 35.4 secs Computing kpt #: 201 total cpu time spent up to now is 35.5 secs Computing kpt #: 202 total cpu time spent up to now is 35.7 secs Computing kpt #: 203 total cpu time spent up to now is 35.8 secs Computing kpt #: 204 total cpu time spent up to now is 36.0 secs Computing kpt #: 205 total cpu time spent up to now is 36.1 secs Computing kpt #: 206 total cpu time spent up to now is 36.2 secs Computing kpt #: 207 total cpu time spent up to now is 36.4 secs Computing kpt #: 208 total cpu time spent up to now is 36.5 secs Computing kpt #: 209 total cpu time spent up to now is 36.6 secs Computing kpt #: 210 total cpu time spent up to now is 36.8 secs Computing kpt #: 211 total cpu time spent up to now is 36.9 secs Computing kpt #: 212 total cpu time spent up to now is 37.1 secs Computing kpt #: 213 total cpu time spent up to now is 37.2 secs Computing kpt #: 214 total cpu time spent up to now is 37.3 secs Computing kpt #: 215 total cpu time spent up to now is 37.5 secs Computing kpt #: 216 total cpu time spent up to now is 37.6 secs Computing kpt #: 217 total cpu time spent up to now is 37.8 secs Computing kpt #: 218 total cpu time spent up to now is 38.0 secs Computing kpt #: 219 total cpu time spent up to now is 38.1 secs Computing kpt #: 220 total cpu time spent up to now is 38.3 secs Computing kpt #: 221 total cpu time spent up to now is 38.4 secs Computing kpt #: 222 total cpu time spent up to now is 38.6 secs Computing kpt #: 223 total cpu time spent up to now is 38.8 secs Computing kpt #: 224 total cpu time spent up to now is 38.9 secs Computing kpt #: 225 total cpu time spent up to now is 39.1 secs Computing kpt #: 226 total cpu time spent up to now is 39.3 secs Computing kpt #: 227 total cpu time spent up to now is 39.4 secs Computing kpt #: 228 total cpu time spent up to now is 39.6 secs Computing kpt #: 229 total cpu time spent up to now is 39.8 secs Computing kpt #: 230 total cpu time spent up to now is 39.9 secs Computing kpt #: 231 total cpu time spent up to now is 40.1 secs Computing kpt #: 232 total cpu time spent up to now is 40.2 secs Computing kpt #: 233 total cpu time spent up to now is 40.4 secs Computing kpt #: 234 total cpu time spent up to now is 40.6 secs Computing kpt #: 235 total cpu time spent up to now is 40.7 secs Computing kpt #: 236 total cpu time spent up to now is 40.9 secs Computing kpt #: 237 total cpu time spent up to now is 41.0 secs Computing kpt #: 238 total cpu time spent up to now is 41.2 secs Computing kpt #: 239 total cpu time spent up to now is 41.4 secs Computing kpt #: 240 total cpu time spent up to now is 41.6 secs Computing kpt #: 241 total cpu time spent up to now is 41.7 secs Computing kpt #: 242 total cpu time spent up to now is 41.9 secs Computing kpt #: 243 total cpu time spent up to now is 42.0 secs Computing kpt #: 244 total cpu time spent up to now is 42.2 secs Computing kpt #: 245 total cpu time spent up to now is 42.3 secs Computing kpt #: 246 total cpu time spent up to now is 42.5 secs Computing kpt #: 247 total cpu time spent up to now is 42.6 secs Computing kpt #: 248 total cpu time spent up to now is 42.8 secs Computing kpt #: 249 total cpu time spent up to now is 42.9 secs Computing kpt #: 250 total cpu time spent up to now is 43.1 secs Computing kpt #: 251 total cpu time spent up to now is 43.2 secs Computing kpt #: 252 total cpu time spent up to now is 43.4 secs Computing kpt #: 253 total cpu time spent up to now is 43.6 secs Computing kpt #: 254 total cpu time spent up to now is 43.7 secs Computing kpt #: 255 total cpu time spent up to now is 43.9 secs Computing kpt #: 256 total cpu time spent up to now is 44.0 secs Computing kpt #: 257 total cpu time spent up to now is 44.2 secs Computing kpt #: 258 total cpu time spent up to now is 44.3 secs Computing kpt #: 259 total cpu time spent up to now is 44.5 secs Computing kpt #: 260 total cpu time spent up to now is 44.6 secs Computing kpt #: 261 total cpu time spent up to now is 44.8 secs Computing kpt #: 262 total cpu time spent up to now is 44.9 secs Computing kpt #: 263 total cpu time spent up to now is 45.1 secs Computing kpt #: 264 total cpu time spent up to now is 45.2 secs Computing kpt #: 265 total cpu time spent up to now is 45.4 secs Computing kpt #: 266 total cpu time spent up to now is 45.5 secs Computing kpt #: 267 total cpu time spent up to now is 45.6 secs Computing kpt #: 268 total cpu time spent up to now is 45.8 secs Computing kpt #: 269 total cpu time spent up to now is 45.9 secs Computing kpt #: 270 total cpu time spent up to now is 46.0 secs Computing kpt #: 271 total cpu time spent up to now is 46.2 secs Computing kpt #: 272 total cpu time spent up to now is 46.3 secs Computing kpt #: 273 total cpu time spent up to now is 46.4 secs Computing kpt #: 274 total cpu time spent up to now is 46.6 secs Computing kpt #: 275 total cpu time spent up to now is 46.7 secs Computing kpt #: 276 total cpu time spent up to now is 46.9 secs Computing kpt #: 277 total cpu time spent up to now is 47.0 secs Computing kpt #: 278 total cpu time spent up to now is 47.1 secs Computing kpt #: 279 total cpu time spent up to now is 47.3 secs Computing kpt #: 280 total cpu time spent up to now is 47.4 secs Computing kpt #: 281 total cpu time spent up to now is 47.5 secs Computing kpt #: 282 total cpu time spent up to now is 47.7 secs Computing kpt #: 283 total cpu time spent up to now is 47.8 secs Computing kpt #: 284 total cpu time spent up to now is 47.9 secs Computing kpt #: 285 total cpu time spent up to now is 48.1 secs Computing kpt #: 286 total cpu time spent up to now is 48.2 secs Computing kpt #: 287 total cpu time spent up to now is 48.3 secs Computing kpt #: 288 total cpu time spent up to now is 48.5 secs Computing kpt #: 289 total cpu time spent up to now is 48.6 secs Computing kpt #: 290 total cpu time spent up to now is 48.8 secs Computing kpt #: 291 total cpu time spent up to now is 48.9 secs Computing kpt #: 292 total cpu time spent up to now is 49.0 secs Computing kpt #: 293 total cpu time spent up to now is 49.2 secs Computing kpt #: 294 total cpu time spent up to now is 49.3 secs Computing kpt #: 295 total cpu time spent up to now is 49.4 secs Computing kpt #: 296 total cpu time spent up to now is 49.6 secs Computing kpt #: 297 total cpu time spent up to now is 49.7 secs Computing kpt #: 298 total cpu time spent up to now is 49.8 secs Computing kpt #: 299 total cpu time spent up to now is 50.0 secs Computing kpt #: 300 total cpu time spent up to now is 50.1 secs Computing kpt #: 301 total cpu time spent up to now is 50.3 secs Computing kpt #: 302 total cpu time spent up to now is 50.4 secs Computing kpt #: 303 total cpu time spent up to now is 50.6 secs Computing kpt #: 304 total cpu time spent up to now is 50.7 secs Computing kpt #: 305 total cpu time spent up to now is 50.9 secs Computing kpt #: 306 total cpu time spent up to now is 51.1 secs Computing kpt #: 307 total cpu time spent up to now is 51.2 secs Computing kpt #: 308 total cpu time spent up to now is 51.4 secs Computing kpt #: 309 total cpu time spent up to now is 51.5 secs Computing kpt #: 310 total cpu time spent up to now is 51.7 secs Computing kpt #: 311 total cpu time spent up to now is 51.9 secs Computing kpt #: 312 total cpu time spent up to now is 52.0 secs Computing kpt #: 313 total cpu time spent up to now is 52.2 secs Computing kpt #: 314 total cpu time spent up to now is 52.4 secs Computing kpt #: 315 total cpu time spent up to now is 52.6 secs Computing kpt #: 316 total cpu time spent up to now is 52.7 secs Computing kpt #: 317 total cpu time spent up to now is 52.9 secs Computing kpt #: 318 total cpu time spent up to now is 53.1 secs Computing kpt #: 319 total cpu time spent up to now is 53.3 secs Computing kpt #: 320 total cpu time spent up to now is 53.5 secs Computing kpt #: 321 total cpu time spent up to now is 53.7 secs Computing kpt #: 322 total cpu time spent up to now is 53.9 secs Computing kpt #: 323 total cpu time spent up to now is 54.1 secs Computing kpt #: 324 total cpu time spent up to now is 54.2 secs Computing kpt #: 325 total cpu time spent up to now is 54.4 secs Computing kpt #: 326 total cpu time spent up to now is 54.6 secs Computing kpt #: 327 total cpu time spent up to now is 54.8 secs Computing kpt #: 328 total cpu time spent up to now is 54.9 secs Computing kpt #: 329 total cpu time spent up to now is 55.0 secs Computing kpt #: 330 total cpu time spent up to now is 55.1 secs Computing kpt #: 331 total cpu time spent up to now is 55.3 secs Computing kpt #: 332 total cpu time spent up to now is 55.4 secs ethr = 5.56E-08, avg # of iterations = 20.1 total cpu time spent up to now is 55.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -4.8520 -4.8520 -0.9087 -0.9087 -0.9087 -0.9087 0.8822 0.8822 0.8822 0.8822 0.9134 0.9134 5.0270 5.0270 5.1490 5.1490 6.1732 6.1732 6.1732 6.1732 12.6003 12.6003 13.9694 13.9694 13.9694 13.9694 k = 0.0100-0.0058 0.0082 ( 2085 PWs) bands (ev): -4.8511 -4.8511 -0.9088 -0.9088 -0.9087 -0.9087 0.8818 0.8818 0.8823 0.8823 0.9134 0.9134 4.9818 4.9818 5.1836 5.1836 6.1719 6.1719 6.1863 6.1863 12.5914 12.5914 13.9565 13.9565 13.9724 13.9724 k = 0.0200-0.0115 0.0163 ( 2085 PWs) bands (ev): -4.8484 -4.8484 -0.9092 -0.9092 -0.9086 -0.9086 0.8803 0.8803 0.8824 0.8824 0.9136 0.9136 4.8974 4.8974 5.2365 5.2365 6.1683 6.1683 6.2252 6.2252 12.5650 12.5650 13.9207 13.9207 13.9767 13.9767 k = 0.0300-0.0173 0.0245 ( 2085 PWs) bands (ev): -4.8439 -4.8439 -0.9097 -0.9097 -0.9086 -0.9086 0.8779 0.8779 0.8825 0.8825 0.9137 0.9137 4.8023 4.8023 5.2809 5.2809 6.1623 6.1623 6.2880 6.2880 12.5217 12.5217 13.8681 13.8681 13.9639 13.9639 k = 0.0400-0.0231 0.0327 ( 2085 PWs) bands (ev): -4.8376 -4.8376 -0.9105 -0.9105 -0.9085 -0.9085 0.8745 0.8745 0.8827 0.8827 0.9140 0.9140 4.7029 4.7029 5.3133 5.3133 6.1539 6.1539 6.3718 6.3718 12.4623 12.4623 13.8035 13.8035 13.9067 13.9067 k = 0.0500-0.0289 0.0408 ( 2085 PWs) bands (ev): -4.8296 -4.8296 -0.9115 -0.9115 -0.9083 -0.9083 0.8703 0.8703 0.8830 0.8830 0.9144 0.9144 4.6019 4.6019 5.3342 5.3342 6.1431 6.1431 6.4730 6.4730 12.3870 12.3870 13.7300 13.7300 13.8042 13.8042 k = 0.0600-0.0346 0.0490 ( 2081 PWs) bands (ev): -4.8199 -4.8199 -0.9127 -0.9127 -0.9082 -0.9082 0.8651 0.8651 0.8832 0.8832 0.9149 0.9149 4.5012 4.5012 5.3453 5.3453 6.1300 6.1300 6.5876 6.5876 12.2961 12.2961 13.6500 13.6500 13.6806 13.6806 k = 0.0700-0.0404 0.0572 ( 2073 PWs) bands (ev): -4.8085 -4.8085 -0.9141 -0.9141 -0.9080 -0.9080 0.8592 0.8592 0.8835 0.8835 0.9156 0.9156 4.4019 4.4019 5.3484 5.3484 6.1145 6.1145 6.7121 6.7121 12.1897 12.1897 13.5544 13.5544 13.5653 13.5653 k = 0.0800-0.0462 0.0653 ( 2073 PWs) bands (ev): -4.7955 -4.7955 -0.9155 -0.9155 -0.9078 -0.9078 0.8526 0.8526 0.8837 0.8837 0.9164 0.9164 4.3048 4.3048 5.3450 5.3450 6.0968 6.0968 6.8435 6.8435 12.0684 12.0684 13.4357 13.4357 13.4780 13.4780 k = 0.0900-0.0520 0.0735 ( 2065 PWs) bands (ev): -4.7810 -4.7810 -0.9171 -0.9171 -0.9075 -0.9075 0.8453 0.8453 0.8839 0.8839 0.9175 0.9175 4.2105 4.2105 5.3364 5.3364 6.0770 6.0770 6.9791 6.9791 11.9337 11.9337 13.3296 13.3296 13.3895 13.3895 k = 0.1000-0.0577 0.0816 ( 2065 PWs) bands (ev): -4.7649 -4.7649 -0.9187 -0.9187 -0.9073 -0.9073 0.8375 0.8375 0.8841 0.8841 0.9187 0.9187 4.1195 4.1195 5.3233 5.3233 6.0549 6.0549 7.1161 7.1161 11.7885 11.7885 13.2383 13.2383 13.3008 13.3008 k = 0.1100-0.0635 0.0898 ( 2065 PWs) bands (ev): -4.7475 -4.7475 -0.9203 -0.9203 -0.9070 -0.9070 0.8292 0.8292 0.8842 0.8842 0.9202 0.9202 4.0321 4.0321 5.3065 5.3065 6.0308 6.0308 7.2521 7.2521 11.6367 11.6367 13.1619 13.1619 13.2127 13.2127 k = 0.1200-0.0693 0.0980 ( 2045 PWs) bands (ev): -4.7286 -4.7286 -0.9219 -0.9219 -0.9067 -0.9067 0.8205 0.8205 0.8842 0.8842 0.9219 0.9219 3.9485 3.9485 5.2866 5.2866 6.0047 6.0047 7.3842 7.3842 11.4828 11.4828 13.0996 13.0996 13.1257 13.1257 k = 0.1300-0.0751 0.1061 ( 2045 PWs) bands (ev): -4.7086 -4.7086 -0.9234 -0.9234 -0.9063 -0.9063 0.8117 0.8117 0.8842 0.8842 0.9239 0.9239 3.8689 3.8689 5.2638 5.2638 5.9767 5.9767 7.5092 7.5092 11.3322 11.3322 13.0402 13.0402 13.0500 13.0500 k = 0.1400-0.0808 0.1143 ( 2037 PWs) bands (ev): -4.6874 -4.6874 -0.9247 -0.9247 -0.9059 -0.9059 0.8028 0.8028 0.8840 0.8840 0.9262 0.9262 3.7932 3.7932 5.2386 5.2386 5.9469 5.9469 7.6232 7.6232 11.1903 11.1903 12.9564 12.9564 13.0118 13.0118 k = 0.1500-0.0866 0.1225 ( 2045 PWs) bands (ev): -4.6651 -4.6651 -0.9257 -0.9257 -0.9056 -0.9056 0.7939 0.7939 0.8838 0.8838 0.9288 0.9288 3.7216 3.7216 5.2111 5.2111 5.9154 5.9154 7.7219 7.7219 11.0632 11.0632 12.8746 12.8746 12.9838 12.9838 k = 0.1600-0.0924 0.1306 ( 2045 PWs) bands (ev): -4.6419 -4.6419 -0.9264 -0.9264 -0.9051 -0.9051 0.7853 0.7853 0.8834 0.8834 0.9317 0.9317 3.6541 3.6541 5.1817 5.1817 5.8823 5.8823 7.8002 7.8002 10.9572 10.9572 12.7948 12.7948 12.9648 12.9648 k = 0.1700-0.0981 0.1388 ( 2057 PWs) bands (ev): -4.6179 -4.6179 -0.9267 -0.9267 -0.9047 -0.9047 0.7770 0.7770 0.8831 0.8831 0.9348 0.9348 3.5905 3.5905 5.1506 5.1506 5.8477 5.8477 7.8529 7.8529 10.8784 10.8784 12.7171 12.7171 12.9541 12.9541 k = 0.1800-0.1039 0.1470 ( 2061 PWs) bands (ev): -4.5932 -4.5932 -0.9264 -0.9264 -0.9043 -0.9043 0.7693 0.7693 0.8826 0.8826 0.9382 0.9382 3.5309 3.5309 5.1179 5.1179 5.8118 5.8118 7.8753 7.8753 10.8320 10.8320 12.6417 12.6417 12.9508 12.9508 k = 0.1900-0.1097 0.1551 ( 2053 PWs) bands (ev): -4.5680 -4.5680 -0.9255 -0.9255 -0.9038 -0.9038 0.7624 0.7624 0.8821 0.8821 0.9419 0.9419 3.4751 3.4751 5.0838 5.0838 5.7747 5.7747 7.8645 7.8645 10.8216 10.8216 12.5686 12.5686 12.9545 12.9545 k = 0.2000-0.1155 0.1633 ( 2049 PWs) bands (ev): -4.5423 -4.5423 -0.9239 -0.9239 -0.9033 -0.9033 0.7563 0.7563 0.8815 0.8815 0.9458 0.9458 3.4230 3.4230 5.0486 5.0486 5.7366 5.7366 7.8202 7.8202 10.8478 10.8478 12.4978 12.4978 12.9646 12.9646 k = 0.2100-0.1212 0.1715 ( 2049 PWs) bands (ev): -4.5164 -4.5164 -0.9215 -0.9215 -0.9028 -0.9028 0.7513 0.7513 0.8809 0.8809 0.9500 0.9500 3.3745 3.3745 5.0124 5.0124 5.6975 5.6975 7.7444 7.7444 10.9088 10.9088 12.4293 12.4293 12.9807 12.9807 k = 0.2200-0.1270 0.1796 ( 2053 PWs) bands (ev): -4.4903 -4.4903 -0.9182 -0.9182 -0.9023 -0.9023 0.7475 0.7475 0.8803 0.8803 0.9544 0.9544 3.3294 3.3294 4.9753 4.9753 5.6578 5.6578 7.6412 7.6412 11.0007 11.0007 12.3632 12.3632 13.0024 13.0024 k = 0.2300-0.1328 0.1878 ( 2053 PWs) bands (ev): -4.4642 -4.4642 -0.9139 -0.9139 -0.9017 -0.9017 0.7452 0.7452 0.8796 0.8796 0.9591 0.9591 3.2876 3.2876 4.9376 4.9376 5.6174 5.6174 7.5155 7.5155 11.1185 11.1185 12.2995 12.2995 13.0294 13.0294 k = 0.2400-0.1386 0.1960 ( 2045 PWs) bands (ev): -4.4383 -4.4383 -0.9084 -0.9084 -0.9012 -0.9012 0.7444 0.7444 0.8789 0.8789 0.9639 0.9639 3.2489 3.2489 4.8994 4.8994 5.5766 5.5766 7.3721 7.3721 11.2575 11.2575 12.2381 12.2381 13.0613 13.0613 k = 0.2500-0.1443 0.2041 ( 2045 PWs) bands (ev): -4.4126 -4.4126 -0.9018 -0.9018 -0.9006 -0.9006 0.7454 0.7454 0.8782 0.8782 0.9689 0.9689 3.2131 3.2131 4.8609 4.8609 5.5355 5.5355 7.2154 7.2154 11.4131 11.4131 12.1792 12.1792 13.0980 13.0980 k = 0.2600-0.1501 0.2123 ( 2045 PWs) bands (ev): -4.3875 -4.3875 -0.9001 -0.9001 -0.8940 -0.8940 0.7483 0.7483 0.8775 0.8775 0.9741 0.9741 3.1802 3.1802 4.8223 4.8223 5.4943 5.4943 7.0488 7.0488 11.5817 11.5817 12.1227 12.1227 13.1390 13.1390 k = 0.2700-0.1559 0.2205 ( 2049 PWs) bands (ev): -4.3628 -4.3628 -0.8995 -0.8995 -0.8848 -0.8848 0.7533 0.7533 0.8769 0.8769 0.9794 0.9794 3.1499 3.1499 4.7837 4.7837 5.4532 5.4532 6.8754 6.8754 11.7600 11.7600 12.0685 12.0685 13.1843 13.1843 k = 0.2800-0.1617 0.2286 ( 2056 PWs) bands (ev): -4.3389 -4.3389 -0.8990 -0.8990 -0.8744 -0.8744 0.7605 0.7605 0.8762 0.8762 0.9849 0.9849 3.1220 3.1220 4.7452 4.7452 5.4124 5.4124 6.6975 6.6975 11.9453 11.9453 12.0167 12.0167 13.2335 13.2335 k = 0.2900-0.1674 0.2368 ( 2056 PWs) bands (ev): -4.3158 -4.3158 -0.8984 -0.8984 -0.8628 -0.8628 0.7700 0.7700 0.8755 0.8755 0.9905 0.9905 3.0965 3.0965 4.7072 4.7072 5.3719 5.3719 6.5169 6.5169 11.9674 11.9674 12.1354 12.1354 13.2866 13.2866 k = 0.3000-0.1732 0.2449 ( 2060 PWs) bands (ev): -4.2935 -4.2935 -0.8979 -0.8979 -0.8499 -0.8499 0.7820 0.7820 0.8749 0.8749 0.9961 0.9961 3.0730 3.0730 4.6696 4.6696 5.3320 5.3320 6.3351 6.3351 11.9203 11.9203 12.3281 12.3281 13.3436 13.3436 k = 0.3100-0.1790 0.2531 ( 2052 PWs) bands (ev): -4.2723 -4.2723 -0.8973 -0.8973 -0.8358 -0.8358 0.7966 0.7966 0.8742 0.8742 1.0018 1.0018 3.0516 3.0516 4.6327 4.6327 5.2929 5.2929 6.1534 6.1534 11.8757 11.8757 12.5213 12.5213 13.4046 13.4046 k = 0.3200-0.1848 0.2613 ( 2064 PWs) bands (ev): -4.2522 -4.2522 -0.8968 -0.8968 -0.8207 -0.8207 0.8139 0.8139 0.8736 0.8736 1.0075 1.0075 3.0319 3.0319 4.5966 4.5966 5.2546 5.2546 5.9727 5.9727 11.8335 11.8335 12.7128 12.7128 13.4700 13.4700 k = 0.3300-0.1905 0.2694 ( 2064 PWs) bands (ev): -4.2332 -4.2332 -0.8963 -0.8963 -0.8047 -0.8047 0.8340 0.8340 0.8731 0.8731 1.0131 1.0131 3.0140 3.0140 4.5615 4.5615 5.2174 5.2174 5.7941 5.7941 11.7935 11.7935 12.8998 12.8998 13.5407 13.5407 k = 0.3400-0.1963 0.2776 ( 2064 PWs) bands (ev): -4.2153 -4.2153 -0.8958 -0.8958 -0.7879 -0.7879 0.8569 0.8569 0.8725 0.8725 1.0188 1.0188 2.9976 2.9976 4.5274 4.5274 5.1813 5.1813 5.6182 5.6182 11.7560 11.7560 13.0789 13.0789 13.6187 13.6187 k = 0.3500-0.2021 0.2858 ( 2072 PWs) bands (ev): -4.1987 -4.1987 -0.8953 -0.8953 -0.7706 -0.7706 0.8720 0.8720 0.8827 0.8827 1.0243 1.0243 2.9826 2.9826 4.4945 4.4945 5.1467 5.1467 5.4459 5.4459 11.7207 11.7207 13.2453 13.2453 13.7069 13.7069 k = 0.3600-0.2078 0.2939 ( 2068 PWs) bands (ev): -4.1834 -4.1834 -0.8948 -0.8948 -0.7529 -0.7529 0.8715 0.8715 0.9112 0.9112 1.0297 1.0297 2.9689 2.9689 4.4630 4.4630 5.1135 5.1135 5.2780 5.2780 11.6878 11.6878 13.3933 13.3933 13.8095 13.8095 k = 0.3700-0.2136 0.3021 ( 2068 PWs) bands (ev): -4.1693 -4.1693 -0.8943 -0.8943 -0.7351 -0.7351 0.8710 0.8710 0.9425 0.9425 1.0350 1.0350 2.9564 2.9564 4.4328 4.4328 5.0819 5.0819 5.1152 5.1152 11.6572 11.6572 13.5186 13.5186 13.9288 13.9288 k = 0.3800-0.2194 0.3103 ( 2068 PWs) bands (ev): -4.1564 -4.1564 -0.8939 -0.8939 -0.7175 -0.7175 0.8706 0.8706 0.9762 0.9762 1.0401 1.0401 2.9448 2.9448 4.4041 4.4041 4.9583 4.9583 5.0521 5.0521 11.6289 11.6289 13.6219 13.6219 14.0624 14.0624 k = 0.3900-0.2252 0.3184 ( 2072 PWs) bands (ev): -4.1448 -4.1448 -0.8935 -0.8935 -0.7002 -0.7002 0.8702 0.8702 1.0121 1.0121 1.0449 1.0449 2.9342 2.9342 4.3767 4.3767 4.8083 4.8083 5.0242 5.0242 11.6029 11.6029 13.7078 13.7078 14.2040 14.2040 k = 0.4000-0.2309 0.3266 ( 2072 PWs) bands (ev): -4.1343 -4.1343 -0.8931 -0.8931 -0.6835 -0.6835 0.8698 0.8698 1.0494 1.0494 1.0499 1.0499 2.9244 2.9244 4.3504 4.3504 4.6664 4.6664 4.9983 4.9983 11.5792 11.5792 13.7814 13.7814 14.3465 14.3465 k = 0.4100-0.2367 0.3348 ( 2072 PWs) bands (ev): -4.1250 -4.1250 -0.8928 -0.8928 -0.6677 -0.6677 0.8695 0.8695 1.0537 1.0537 1.0889 1.0889 2.9153 2.9153 4.3242 4.3242 4.5348 4.5348 4.9745 4.9745 11.5577 11.5577 13.8458 13.8458 14.4849 14.4849 k = 0.4200-0.2425 0.3429 ( 2064 PWs) bands (ev): -4.1168 -4.1168 -0.8925 -0.8925 -0.6530 -0.6530 0.8692 0.8692 1.0576 1.0576 1.1286 1.1286 2.9068 2.9068 4.2936 4.2936 4.4189 4.4189 4.9529 4.9529 11.5386 11.5386 13.9030 13.9030 14.6156 14.6156 k = 0.4300-0.2483 0.3511 ( 2064 PWs) bands (ev): -4.1097 -4.1097 -0.8922 -0.8922 -0.6395 -0.6395 0.8690 0.8690 1.0612 1.0612 1.1679 1.1679 2.8989 2.8989 4.2414 4.2414 4.3372 4.3372 4.9336 4.9336 11.5217 11.5217 13.9536 13.9536 14.7359 14.7359 k = 0.4400-0.2540 0.3593 ( 2072 PWs) bands (ev): -4.1037 -4.1037 -0.8920 -0.8920 -0.6275 -0.6275 0.8687 0.8687 1.0643 1.0643 1.2060 1.2060 2.8915 2.8915 4.1591 4.1591 4.2995 4.2995 4.9167 4.9167 11.5071 11.5071 13.9980 13.9980 14.8439 14.8439 k = 0.4500-0.2598 0.3674 ( 2072 PWs) bands (ev): -4.0987 -4.0987 -0.8918 -0.8918 -0.6171 -0.6171 0.8685 0.8685 1.0670 1.0670 1.2415 1.2415 2.8848 2.8848 4.0746 4.0746 4.2793 4.2793 4.9023 4.9023 11.4947 11.4947 14.0361 14.0361 14.9379 14.9379 k = 0.4600-0.2656 0.3756 ( 2072 PWs) bands (ev): -4.0946 -4.0946 -0.8916 -0.8916 -0.6084 -0.6084 0.8684 0.8684 1.0692 1.0692 1.2733 1.2733 2.8787 2.8787 4.0005 4.0005 4.2653 4.2653 4.8904 4.8904 11.4846 11.4846 14.0678 14.0678 15.0165 15.0165 k = 0.4700-0.2714 0.3838 ( 2072 PWs) bands (ev): -4.0915 -4.0915 -0.8914 -0.8914 -0.6016 -0.6016 0.8683 0.8683 1.0710 1.0710 1.2999 1.2999 2.8737 2.8737 3.9406 3.9406 4.2552 4.2552 4.8811 4.8811 11.4767 11.4767 14.0927 14.0927 15.0788 15.0788 k = 0.4800-0.2771 0.3919 ( 2072 PWs) bands (ev): -4.0892 -4.0892 -0.8913 -0.8913 -0.5966 -0.5966 0.8682 0.8682 1.0723 1.0723 1.3200 1.3200 2.8697 2.8697 3.8966 3.8966 4.2481 4.2481 4.8744 4.8744 11.4711 11.4711 14.1107 14.1107 15.1240 15.1240 k = 0.4900-0.2829 0.4001 ( 2064 PWs) bands (ev): -4.0879 -4.0879 -0.8913 -0.8913 -0.5936 -0.5936 0.8681 0.8681 1.0730 1.0730 1.3326 1.3326 2.8673 2.8673 3.8698 3.8698 4.2440 4.2440 4.8704 4.8704 11.4677 11.4677 14.1216 14.1216 15.1513 15.1513 k = 0.5000-0.2887 0.4082 ( 2068 PWs) bands (ev): -4.0875 -4.0875 -0.8913 -0.8913 -0.5926 -0.5926 0.8681 0.8681 1.0733 1.0733 1.3369 1.3369 2.8664 2.8664 3.8608 3.8608 4.2426 4.2426 4.8691 4.8691 11.4666 11.4666 14.1253 14.1253 15.1604 15.1604 k = 0.5000-0.2887 0.4082 ( 2068 PWs) bands (ev): -4.0875 -4.0875 -0.8913 -0.8913 -0.5926 -0.5926 0.8681 0.8681 1.0733 1.0733 1.3369 1.3369 2.8664 2.8664 3.8608 3.8608 4.2426 4.2426 4.8691 4.8691 11.4666 11.4666 14.1253 14.1253 15.1604 15.1604 k = 0.5000-0.2771 0.4164 ( 2064 PWs) bands (ev): -4.0871 -4.0871 -0.8914 -0.8914 -0.5929 -0.5929 0.8678 0.8678 1.0729 1.0729 1.3364 1.3364 2.8680 2.8680 3.8347 3.8347 4.2625 4.2625 4.8788 4.8788 11.4695 11.4695 14.1190 14.1190 15.1553 15.1553 k = 0.5000-0.2656 0.4246 ( 2066 PWs) bands (ev): -4.0859 -4.0859 -0.8917 -0.8917 -0.5937 -0.5937 0.8668 0.8668 1.0717 1.0717 1.3349 1.3349 2.8727 2.8727 3.7705 3.7705 4.3069 4.3069 4.9093 4.9093 11.4782 11.4782 14.0995 14.0995 15.1399 15.1399 k = 0.5000-0.2540 0.4327 ( 2070 PWs) bands (ev): -4.0839 -4.0839 -0.8923 -0.8923 -0.5951 -0.5951 0.8651 0.8651 1.0697 1.0697 1.3324 1.3324 2.8804 2.8804 3.6888 3.6888 4.3526 4.3526 4.9630 4.9630 11.4925 11.4925 14.0652 14.0652 15.1142 15.1142 k = 0.5000-0.2425 0.4409 ( 2070 PWs) bands (ev): -4.0812 -4.0812 -0.8931 -0.8931 -0.5969 -0.5969 0.8627 0.8627 1.0668 1.0668 1.3291 1.3291 2.8912 2.8912 3.6011 3.6011 4.3870 4.3870 5.0414 5.0414 11.5126 11.5126 14.0133 14.0133 15.0782 15.0782 k = 0.5000-0.2309 0.4491 ( 2066 PWs) bands (ev): -4.0778 -4.0778 -0.8941 -0.8941 -0.5993 -0.5993 0.8597 0.8597 1.0632 1.0632 1.3250 1.3250 2.9048 2.9048 3.5126 3.5126 4.4065 4.4065 5.1425 5.1425 11.5382 11.5382 13.9411 13.9411 15.0321 15.0321 k = 0.5000-0.2194 0.4572 ( 2070 PWs) bands (ev): -4.0737 -4.0737 -0.8953 -0.8953 -0.6021 -0.6021 0.8560 0.8560 1.0588 1.0588 1.3202 1.3202 2.9209 2.9209 3.4265 3.4265 4.4125 4.4125 5.2620 5.2620 11.5692 11.5692 13.8468 13.8468 14.9767 14.9767 k = 0.5000-0.2078 0.4654 ( 2070 PWs) bands (ev): -4.0690 -4.0690 -0.8968 -0.8968 -0.6054 -0.6054 0.8516 0.8516 1.0537 1.0537 1.3150 1.3150 2.9392 2.9392 3.3443 3.3443 4.4077 4.4077 5.3957 5.3957 11.6056 11.6056 13.7297 13.7297 14.9129 14.9130 k = 0.5000-0.1963 0.4736 ( 2074 PWs) bands (ev): -4.0638 -4.0638 -0.8985 -0.8985 -0.6089 -0.6089 0.8465 0.8465 1.0479 1.0479 1.3094 1.3094 2.9588 2.9588 3.2679 3.2679 4.3947 4.3947 5.5399 5.5399 11.6470 11.6470 13.5914 13.5914 14.8419 14.8419 k = 0.5000-0.1848 0.4817 ( 2072 PWs) bands (ev): -4.0580 -4.0580 -0.9004 -0.9004 -0.6128 -0.6128 0.8407 0.8407 1.0415 1.0415 1.3037 1.3037 2.9777 2.9777 3.1995 3.1995 4.3753 4.3753 5.6922 5.6922 11.6934 11.6934 13.4348 13.4348 14.7642 14.7642 k = 0.5000-0.1732 0.4899 ( 2072 PWs) bands (ev): -4.0519 -4.0519 -0.9025 -0.9025 -0.6170 -0.6170 0.8343 0.8343 1.0346 1.0346 1.2979 1.2979 2.9903 2.9903 3.1450 3.1450 4.3507 4.3507 5.8506 5.8506 11.7442 11.7442 13.2635 13.2635 14.6803 14.6803 k = 0.5000-0.1617 0.4981 ( 2072 PWs) bands (ev): -4.0455 -4.0455 -0.9048 -0.9048 -0.6213 -0.6213 0.8272 0.8272 1.0273 1.0273 1.2922 1.2922 2.9830 2.9830 3.1180 3.1180 4.3218 4.3218 6.0136 6.0136 11.7990 11.7990 13.0815 13.0815 14.5908 14.5908 k = 0.5000-0.1501 0.5062 ( 2076 PWs) bands (ev): -4.0389 -4.0389 -0.9073 -0.9073 -0.6257 -0.6257 0.8196 0.8196 1.0199 1.0199 1.2868 1.2868 2.9498 2.9498 3.1245 3.1245 4.2894 4.2894 6.1800 6.1800 11.8569 11.8569 12.8929 12.8929 14.4962 14.4962 k = 0.5000-0.1386 0.5144 ( 2076 PWs) bands (ev): -4.0322 -4.0322 -0.9099 -0.9099 -0.6302 -0.6302 0.8115 0.8115 1.0124 1.0124 1.2816 1.2816 2.9060 2.9060 3.1489 3.1489 4.2539 4.2539 6.3487 6.3487 11.9160 11.9160 12.7024 12.7024 14.3971 14.3971 k = 0.5000-0.1270 0.5226 ( 2074 PWs) bands (ev): -4.0255 -4.0255 -0.9126 -0.9126 -0.6346 -0.6346 0.8030 0.8030 1.0050 1.0050 1.2768 1.2768 2.8617 2.8617 3.1810 3.1810 4.2159 4.2159 6.5185 6.5185 11.9710 11.9710 12.5179 12.5179 14.2942 14.2942 k = 0.5000-0.1155 0.5307 ( 2074 PWs) bands (ev): -4.0189 -4.0189 -0.9154 -0.9154 -0.6389 -0.6389 0.7942 0.7942 0.9979 0.9979 1.2724 1.2724 2.8201 2.8201 3.2172 3.2172 4.1756 4.1756 6.6882 6.6882 12.0033 12.0033 12.3602 12.3602 14.1881 14.1881 k = 0.5000-0.1039 0.5389 ( 2082 PWs) bands (ev): -4.0126 -4.0126 -0.9182 -0.9182 -0.6430 -0.6430 0.7854 0.7854 0.9912 0.9912 1.2685 1.2685 2.7823 2.7823 3.2561 3.2561 4.1334 4.1334 6.8563 6.8563 11.9562 11.9562 12.2883 12.2883 14.0795 14.0795 k = 0.5000-0.0924 0.5471 ( 2078 PWs) bands (ev): -4.0065 -4.0065 -0.9210 -0.9210 -0.6469 -0.6469 0.7767 0.7767 0.9851 0.9851 1.2650 1.2650 2.7487 2.7487 3.2970 3.2970 4.0897 4.0897 7.0211 7.0211 11.8179 11.8179 12.3162 12.3162 13.9691 13.9691 k = 0.5000-0.0808 0.5552 ( 2074 PWs) bands (ev): -4.0009 -4.0009 -0.9237 -0.9237 -0.6504 -0.6504 0.7683 0.7683 0.9795 0.9795 1.2620 1.2620 2.7192 2.7192 3.3394 3.3394 4.0448 4.0448 7.1807 7.1807 11.6514 11.6514 12.3835 12.3835 13.8573 13.8573 k = 0.5000-0.0693 0.5634 ( 2074 PWs) bands (ev): -3.9958 -3.9958 -0.9262 -0.9262 -0.6536 -0.6536 0.7605 0.7605 0.9746 0.9746 1.2594 1.2594 2.6940 2.6940 3.3830 3.3830 3.9991 3.9991 7.3322 7.3322 11.4849 11.4849 12.4649 12.4649 13.7448 13.7448 k = 0.5000-0.0577 0.5715 ( 2082 PWs) bands (ev): -3.9913 -3.9913 -0.9284 -0.9284 -0.6564 -0.6564 0.7534 0.7534 0.9705 0.9705 1.2572 1.2572 2.6729 2.6729 3.4272 3.4272 3.9530 3.9530 7.4726 7.4726 11.3286 11.3286 12.5534 12.5534 13.6322 13.6322 k = 0.5000-0.0462 0.5797 ( 2084 PWs) bands (ev): -3.9875 -3.9875 -0.9304 -0.9304 -0.6587 -0.6587 0.7474 0.7474 0.9671 0.9671 1.2555 1.2555 2.6558 2.6558 3.4714 3.4714 3.9072 3.9072 7.5977 7.5977 11.1888 11.1888 12.6465 12.6465 13.5203 13.5203 k = 0.5000-0.0346 0.5879 ( 2088 PWs) bands (ev): -3.9845 -3.9845 -0.9320 -0.9320 -0.6605 -0.6605 0.7425 0.7425 0.9644 0.9644 1.2541 1.2541 2.6425 2.6425 3.5147 3.5147 3.8627 3.8627 7.7030 7.7030 11.0715 11.0715 12.7425 12.7425 13.4098 13.4098 k = 0.5000-0.0231 0.5960 ( 2088 PWs) bands (ev): -3.9823 -3.9823 -0.9331 -0.9331 -0.6619 -0.6619 0.7388 0.7388 0.9625 0.9625 1.2532 1.2532 2.6332 2.6332 3.5547 3.5547 3.8218 3.8218 7.7834 7.7834 10.9823 10.9823 12.8394 12.8394 13.3027 13.3027 k = 0.5000-0.0115 0.6042 ( 2088 PWs) bands (ev): -3.9810 -3.9810 -0.9339 -0.9339 -0.6627 -0.6627 0.7366 0.7366 0.9614 0.9614 1.2526 1.2526 2.6276 2.6276 3.5866 3.5866 3.7893 3.7893 7.8340 7.8340 10.9262 10.9262 12.9310 12.9310 13.2050 13.2050 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -3.9805 -3.9805 -0.9341 -0.9341 -0.6629 -0.6629 0.7359 0.7359 0.9610 0.9610 1.2524 1.2524 2.6257 2.6257 3.5998 3.5998 3.7759 3.7759 7.8513 7.8513 10.9070 10.9070 12.9828 12.9828 13.1510 13.1510 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -3.9805 -3.9805 -0.9341 -0.9341 -0.6629 -0.6629 0.7359 0.7359 0.9610 0.9610 1.2524 1.2524 2.6257 2.6257 3.5998 3.5998 3.7759 3.7759 7.8513 7.8513 10.9070 10.9070 12.9828 12.9828 13.1510 13.1510 k = 0.4931 0.0120 0.6124 ( 2094 PWs) bands (ev): -3.9807 -3.9807 -0.9340 -0.9340 -0.6631 -0.6631 0.7361 0.7361 0.9611 0.9611 1.2518 1.2518 2.6225 2.6225 3.5960 3.5960 3.7876 3.7876 7.8430 7.8430 10.9146 10.9146 12.9558 12.9558 13.1804 13.1804 k = 0.4861 0.0241 0.6124 ( 2092 PWs) bands (ev): -3.9813 -3.9813 -0.9338 -0.9338 -0.6635 -0.6635 0.7367 0.7367 0.9613 0.9613 1.2500 1.2500 2.6135 2.6135 3.5832 3.5832 3.8234 3.8234 7.8178 7.8178 10.9374 10.9374 12.9025 12.9025 13.2406 13.2406 k = 0.4792 0.0361 0.6124 ( 2092 PWs) bands (ev): -3.9822 -3.9822 -0.9334 -0.9334 -0.6642 -0.6642 0.7377 0.7377 0.9618 0.9618 1.2471 1.2471 2.5997 2.5997 3.5640 3.5640 3.8793 3.8793 7.7763 7.7763 10.9747 10.9747 12.8457 12.8457 13.3095 13.3095 k = 0.4722 0.0481 0.6124 ( 2092 PWs) bands (ev): -3.9833 -3.9833 -0.9328 -0.9328 -0.6652 -0.6652 0.7390 0.7390 0.9626 0.9626 1.2432 1.2432 2.5826 2.5826 3.5417 3.5417 3.9502 3.9502 7.7195 7.7195 11.0254 11.0254 12.7920 12.7920 13.3809 13.3809 k = 0.4653 0.0601 0.6124 ( 2090 PWs) bands (ev): -3.9846 -3.9846 -0.9321 -0.9321 -0.6662 -0.6662 0.7406 0.7406 0.9637 0.9637 1.2384 1.2384 2.5633 2.5633 3.5186 3.5186 4.0324 4.0324 7.6488 7.6488 11.0876 11.0876 12.7439 12.7439 13.4524 13.4524 k = 0.4583 0.0722 0.6124 ( 2086 PWs) bands (ev): -3.9861 -3.9861 -0.9313 -0.9313 -0.6674 -0.6674 0.7424 0.7424 0.9651 0.9651 1.2328 1.2328 2.5428 2.5428 3.4958 3.4958 4.1234 4.1234 7.5659 7.5659 11.1591 11.1591 12.7030 12.7030 13.5230 13.5230 k = 0.4514 0.0842 0.6124 ( 2088 PWs) bands (ev): -3.9877 -3.9877 -0.9305 -0.9305 -0.6687 -0.6687 0.7443 0.7443 0.9668 0.9668 1.2267 1.2267 2.5220 2.5220 3.4739 3.4739 4.2211 4.2211 7.4729 7.4729 11.2373 11.2373 12.6704 12.6704 13.5918 13.5918 k = 0.4444 0.0962 0.6124 ( 2086 PWs) bands (ev): -3.9893 -3.9893 -0.9295 -0.9295 -0.6701 -0.6701 0.7464 0.7464 0.9690 0.9690 1.2200 1.2200 2.5016 2.5016 3.4534 3.4534 4.3241 4.3241 7.3716 7.3716 11.3191 11.3191 12.6476 12.6476 13.6579 13.6579 k = 0.4375 0.1083 0.6124 ( 2089 PWs) bands (ev): -3.9909 -3.9909 -0.9286 -0.9286 -0.6714 -0.6714 0.7484 0.7484 0.9714 0.9714 1.2130 1.2130 2.4821 2.4821 3.4344 3.4344 4.4307 4.4307 7.2642 7.2642 11.4013 11.4013 12.6361 12.6361 13.7207 13.7207 k = 0.4306 0.1203 0.6124 ( 2085 PWs) bands (ev): -3.9924 -3.9924 -0.9276 -0.9276 -0.6727 -0.6727 0.7504 0.7504 0.9741 0.9741 1.2058 1.2058 2.4639 2.4639 3.4172 3.4172 4.5396 4.5396 7.1527 7.1527 11.4805 11.4805 12.6372 12.6372 13.7793 13.7793 k = 0.4236 0.1323 0.6124 ( 2085 PWs) bands (ev): -3.9939 -3.9939 -0.9267 -0.9267 -0.6740 -0.6740 0.7523 0.7523 0.9771 0.9771 1.1987 1.1987 2.4473 2.4473 3.4018 3.4018 4.6491 4.6491 7.0394 7.0394 11.5532 11.5532 12.6523 12.6523 13.8329 13.8329 k = 0.4167 0.1443 0.6124 ( 2085 PWs) bands (ev): -3.9952 -3.9952 -0.9258 -0.9258 -0.6752 -0.6752 0.7541 0.7541 0.9802 0.9802 1.1917 1.1917 2.4326 2.4326 3.3883 3.3883 4.7573 4.7573 6.9268 6.9268 11.6166 11.6166 12.6815 12.6815 13.8808 13.8808 k = 0.4097 0.1564 0.6124 ( 2081 PWs) bands (ev): -3.9964 -3.9964 -0.9250 -0.9250 -0.6762 -0.6762 0.7557 0.7557 0.9832 0.9832 1.1852 1.1852 2.4199 2.4199 3.3767 3.3767 4.8619 4.8619 6.8177 6.8177 11.6689 11.6689 12.7236 12.7236 13.9219 13.9219 k = 0.4028 0.1684 0.6124 ( 2077 PWs) bands (ev): -3.9974 -3.9974 -0.9243 -0.9243 -0.6771 -0.6771 0.7570 0.7570 0.9862 0.9862 1.1793 1.1793 2.4094 2.4094 3.3673 3.3673 4.9594 4.9594 6.7158 6.7158 11.7094 11.7094 12.7751 12.7751 13.9554 13.9554 k = 0.3958 0.1804 0.6124 ( 2077 PWs) bands (ev): -3.9982 -3.9982 -0.9237 -0.9237 -0.6778 -0.6778 0.7581 0.7581 0.9887 0.9887 1.1744 1.1744 2.4011 2.4011 3.3598 3.3598 5.0456 5.0456 6.6260 6.6260 11.7389 11.7389 12.8299 12.8299 13.9802 13.9802 k = 0.3889 0.1925 0.6124 ( 2077 PWs) bands (ev): -3.9988 -3.9988 -0.9233 -0.9233 -0.6784 -0.6784 0.7589 0.7589 0.9907 0.9907 1.1707 1.1707 2.3951 2.3951 3.3545 3.3545 5.1147 5.1147 6.5541 6.5541 11.7586 11.7586 12.8799 12.8799 13.9958 13.9958 k = 0.3819 0.2045 0.6124 ( 2079 PWs) bands (ev): -3.9991 -3.9991 -0.9230 -0.9230 -0.6787 -0.6787 0.7593 0.7593 0.9920 0.9920 1.1683 1.1683 2.3916 2.3916 3.3513 3.3513 5.1601 5.1601 6.5069 6.5069 11.7698 11.7698 12.9154 12.9154 14.0030 14.0030 k = 0.3750 0.2165 0.6124 ( 2085 PWs) bands (ev): -3.9993 -3.9993 -0.9229 -0.9229 -0.6788 -0.6788 0.7595 0.7595 0.9924 0.9924 1.1675 1.1675 2.3904 2.3904 3.3503 3.3503 5.1761 5.1761 6.4904 6.4904 11.7734 11.7734 12.9284 12.9284 14.0047 14.0047 k = 0.3750 0.2165 0.6124 ( 2085 PWs) bands (ev): -3.9993 -3.9993 -0.9229 -0.9229 -0.6788 -0.6788 0.7595 0.7595 0.9924 0.9924 1.1675 1.1675 2.3904 2.3904 3.3503 3.3503 5.1761 5.1761 6.4904 6.4904 11.7734 11.7734 12.9284 12.9284 14.0047 14.0047 k = 0.3679 0.2124 0.6008 ( 2079 PWs) bands (ev): -3.9937 -3.9937 -0.9261 -0.9261 -0.6886 -0.6886 0.7468 0.7468 0.9863 0.9863 1.1489 1.1489 2.3389 2.3389 3.3994 3.3994 5.2453 5.2453 6.6019 6.6019 11.7254 11.7254 12.8287 12.8287 13.9155 13.9155 k = 0.3608 0.2083 0.5893 ( 2079 PWs) bands (ev): -3.9888 -3.9888 -0.9294 -0.9294 -0.6988 -0.6988 0.7335 0.7335 0.9802 0.9802 1.1303 1.1303 2.2931 2.2931 3.4504 3.4504 5.3163 5.3163 6.7126 6.7126 11.6643 11.6643 12.7243 12.7243 13.8253 13.8253 k = 0.3538 0.2043 0.5777 ( 2075 PWs) bands (ev): -3.9848 -3.9848 -0.9326 -0.9326 -0.7094 -0.7094 0.7199 0.7199 0.9739 0.9739 1.1120 1.1120 2.2529 2.2529 3.5032 3.5032 5.3887 5.3887 6.8225 6.8225 11.5921 11.5921 12.6158 12.6158 13.7350 13.7350 k = 0.3467 0.2002 0.5662 ( 2075 PWs) bands (ev): -3.9818 -3.9818 -0.9359 -0.9359 -0.7204 -0.7204 0.7059 0.7059 0.9674 0.9674 1.0945 1.0945 2.2183 2.2183 3.5576 3.5576 5.4623 5.4623 6.9315 6.9315 11.5110 11.5110 12.5041 12.5041 13.6452 13.6452 k = 0.3396 0.1961 0.5546 ( 2079 PWs) bands (ev): -3.9799 -3.9799 -0.9391 -0.9391 -0.7315 -0.7315 0.6917 0.6917 0.9607 0.9607 1.0780 1.0780 2.1889 2.1889 3.6135 3.6135 5.5369 5.5369 7.0398 7.0398 11.4231 11.4231 12.3903 12.3903 13.5564 13.5564 k = 0.3325 0.1920 0.5430 ( 2079 PWs) bands (ev): -3.9793 -3.9793 -0.9423 -0.9423 -0.7428 -0.7428 0.6776 0.6776 0.9535 0.9535 1.0628 1.0628 2.1645 2.1645 3.6708 3.6708 5.6120 5.6120 7.1474 7.1474 11.3300 11.3300 12.2756 12.2756 13.4690 13.4690 k = 0.3255 0.1879 0.5315 ( 2073 PWs) bands (ev): -3.9802 -3.9802 -0.9455 -0.9455 -0.7543 -0.7543 0.6639 0.6639 0.9461 0.9461 1.0492 1.0492 2.1449 2.1449 3.7294 3.7294 5.6875 5.6875 7.2543 7.2543 11.2333 11.2333 12.1611 12.1611 13.3832 13.3832 k = 0.3184 0.1838 0.5199 ( 2073 PWs) bands (ev): -3.9826 -3.9826 -0.9485 -0.9485 -0.7657 -0.7657 0.6506 0.6506 0.9383 0.9383 1.0373 1.0373 2.1299 2.1299 3.7892 3.7892 5.7629 5.7629 7.3607 7.3607 11.1344 11.1344 12.0477 12.0477 13.2995 13.2995 k = 0.3113 0.1797 0.5084 ( 2073 PWs) bands (ev): -3.9866 -3.9866 -0.9515 -0.9515 -0.7770 -0.7770 0.6381 0.6381 0.9302 0.9302 1.0269 1.0269 2.1191 2.1191 3.8499 3.8499 5.8379 5.8379 7.4666 7.4666 11.0341 11.0341 11.9364 11.9364 13.2180 13.2180 k = 0.3042 0.1757 0.4968 ( 2069 PWs) bands (ev): -3.9924 -3.9924 -0.9542 -0.9542 -0.7882 -0.7882 0.6267 0.6267 0.9222 0.9222 1.0180 1.0180 2.1125 2.1125 3.9116 3.9116 5.9120 5.9120 7.5719 7.5719 10.9334 10.9334 11.8279 11.8279 13.1391 13.1391 k = 0.2972 0.1716 0.4853 ( 2053 PWs) bands (ev): -4.0000 -4.0000 -0.9568 -0.9568 -0.7990 -0.7990 0.6165 0.6165 0.9143 0.9143 1.0103 1.0103 2.1097 2.1097 3.9741 3.9741 5.9848 5.9848 7.6767 7.6767 10.8330 10.8330 11.7231 11.7231 13.0629 13.0629 k = 0.2901 0.1675 0.4737 ( 2059 PWs) bands (ev): -4.0095 -4.0095 -0.9592 -0.9592 -0.8095 -0.8095 0.6078 0.6078 0.9066 0.9066 1.0037 1.0037 2.1108 2.1108 4.0373 4.0373 6.0558 6.0558 7.7809 7.7809 10.7335 10.7335 11.6228 11.6228 12.9898 12.9898 k = 0.2830 0.1634 0.4622 ( 2059 PWs) bands (ev): -4.0209 -4.0209 -0.9614 -0.9614 -0.8195 -0.8195 0.6007 0.6007 0.8995 0.8995 0.9979 0.9979 2.1154 2.1154 4.1010 4.1010 6.1245 6.1245 7.8843 7.8843 10.6355 10.6355 11.5277 11.5277 12.9198 12.9198 k = 0.2759 0.1593 0.4506 ( 2059 PWs) bands (ev): -4.0342 -4.0342 -0.9633 -0.9633 -0.8290 -0.8290 0.5953 0.5953 0.8928 0.8928 0.9928 0.9928 2.1237 2.1237 4.1651 4.1651 6.1904 6.1904 7.9868 7.9868 10.5394 10.5394 11.4388 11.4388 12.8532 12.8532 k = 0.2689 0.1552 0.4391 ( 2059 PWs) bands (ev): -4.0494 -4.0494 -0.9649 -0.9649 -0.8379 -0.8379 0.5917 0.5917 0.8868 0.8868 0.9882 0.9882 2.1355 2.1355 4.2295 4.2295 6.2529 6.2529 8.0881 8.0881 10.4459 10.4459 11.3568 11.3568 12.7902 12.7902 k = 0.2618 0.1511 0.4275 ( 2069 PWs) bands (ev): -4.0664 -4.0664 -0.9662 -0.9662 -0.8463 -0.8463 0.5899 0.5899 0.8814 0.8814 0.9840 0.9840 2.1509 2.1509 4.2939 4.2939 6.3114 6.3114 8.1875 8.1875 10.3555 10.3555 11.2827 11.2827 12.7310 12.7310 k = 0.2547 0.1471 0.4160 ( 2069 PWs) bands (ev): -4.0853 -4.0853 -0.9672 -0.9672 -0.8540 -0.8540 0.5899 0.5899 0.8767 0.8767 0.9802 0.9802 2.1698 2.1698 4.3584 4.3584 6.3655 6.3655 8.2845 8.2845 10.2689 10.2689 11.2174 11.2174 12.6758 12.6758 k = 0.2476 0.1430 0.4044 ( 2065 PWs) bands (ev): -4.1058 -4.1058 -0.9678 -0.9678 -0.8610 -0.8610 0.5916 0.5916 0.8726 0.8726 0.9765 0.9765 2.1923 2.1923 4.4227 4.4227 6.4145 6.4145 8.3778 8.3778 10.1871 10.1871 11.1616 11.1616 12.6248 12.6248 k = 0.2406 0.1389 0.3928 ( 2069 PWs) bands (ev): -4.1280 -4.1280 -0.9681 -0.9681 -0.8674 -0.8674 0.5949 0.5949 0.8692 0.8692 0.9731 0.9731 2.2184 2.2184 4.4867 4.4867 6.4579 6.4579 8.4662 8.4662 10.1114 10.1114 11.1163 11.1163 12.5781 12.5781 k = 0.2335 0.1348 0.3813 ( 2077 PWs) bands (ev): -4.1517 -4.1517 -0.9681 -0.9681 -0.8732 -0.8732 0.5998 0.5998 0.8664 0.8664 0.9698 0.9698 2.2482 2.2482 4.5502 4.5502 6.4954 6.4954 8.5473 8.5473 10.0440 10.0440 11.0822 11.0822 12.5360 12.5360 k = 0.2264 0.1307 0.3697 ( 2073 PWs) bands (ev): -4.1768 -4.1768 -0.9677 -0.9677 -0.8783 -0.8783 0.6061 0.6061 0.8642 0.8642 0.9666 0.9666 2.2819 2.2819 4.6130 4.6130 6.5265 6.5265 8.6185 8.6185 9.9874 9.9874 11.0599 11.0599 12.4987 12.4987 k = 0.2193 0.1266 0.3582 ( 2063 PWs) bands (ev): -4.2031 -4.2031 -0.9669 -0.9669 -0.8829 -0.8829 0.6137 0.6137 0.8625 0.8625 0.9635 0.9635 2.3194 2.3194 4.6750 4.6750 6.5511 6.5511 8.6759 8.6759 9.9451 9.9451 11.0500 11.0500 12.4662 12.4662 k = 0.2123 0.1226 0.3466 ( 2063 PWs) bands (ev): -4.2304 -4.2304 -0.9658 -0.9658 -0.8869 -0.8869 0.6224 0.6224 0.8613 0.8613 0.9604 0.9604 2.3609 2.3609 4.7360 4.7360 6.5690 6.5690 8.7157 8.7157 9.9211 9.9211 11.0527 11.0527 12.4389 12.4389 k = 0.2052 0.1185 0.3351 ( 2071 PWs) bands (ev): -4.2587 -4.2587 -0.9645 -0.9645 -0.8905 -0.8905 0.6320 0.6320 0.8606 0.8606 0.9575 0.9575 2.4064 2.4064 4.7958 4.7958 6.5802 6.5802 8.7342 8.7342 9.9187 9.9187 11.0682 11.0682 12.4168 12.4168 k = 0.1981 0.1144 0.3235 ( 2073 PWs) bands (ev): -4.2877 -4.2877 -0.9628 -0.9628 -0.8936 -0.8936 0.6424 0.6424 0.8603 0.8603 0.9546 0.9546 2.4560 2.4560 4.8542 4.8542 6.5849 6.5849 8.7296 8.7296 9.9397 9.9397 11.0964 11.0964 12.4002 12.4002 k = 0.1910 0.1103 0.3120 ( 2067 PWs) bands (ev): -4.3172 -4.3172 -0.9609 -0.9609 -0.8962 -0.8962 0.6534 0.6534 0.8603 0.8603 0.9518 0.9518 2.5098 2.5098 4.9111 4.9111 6.5834 6.5834 8.7026 8.7026 9.9833 9.9833 11.1371 11.1371 12.3892 12.3892 k = 0.1840 0.1062 0.3004 ( 2067 PWs) bands (ev): -4.3472 -4.3472 -0.9588 -0.9588 -0.8985 -0.8985 0.6650 0.6650 0.8607 0.8607 0.9490 0.9490 2.5677 2.5677 4.9661 4.9661 6.5762 6.5762 8.6560 8.6560 10.0466 10.0466 11.1898 11.1898 12.3841 12.3841 k = 0.1769 0.1021 0.2889 ( 2065 PWs) bands (ev): -4.3774 -4.3774 -0.9565 -0.9565 -0.9005 -0.9005 0.6769 0.6769 0.8614 0.8614 0.9463 0.9463 2.6299 2.6299 5.0192 5.0192 6.5638 6.5638 8.5935 8.5935 10.1260 10.1260 11.2542 11.2542 12.3849 12.3849 k = 0.1698 0.0980 0.2773 ( 2057 PWs) bands (ev): -4.4077 -4.4077 -0.9540 -0.9540 -0.9021 -0.9021 0.6890 0.6890 0.8623 0.8623 0.9437 0.9437 2.6963 2.6963 5.0701 5.0701 6.5468 6.5468 8.5184 8.5184 10.2178 10.2178 11.3295 11.3295 12.3919 12.3919 k = 0.1627 0.0940 0.2657 ( 2059 PWs) bands (ev): -4.4379 -4.4379 -0.9514 -0.9514 -0.9035 -0.9035 0.7013 0.7013 0.8634 0.8634 0.9411 0.9411 2.7669 2.7669 5.1186 5.1186 6.5259 6.5259 8.4336 8.4336 10.3193 10.3193 11.4150 11.4150 12.4051 12.4051 k = 0.1557 0.0899 0.2542 ( 2063 PWs) bands (ev): -4.4678 -4.4678 -0.9487 -0.9487 -0.9047 -0.9047 0.7136 0.7136 0.8646 0.8646 0.9386 0.9386 2.8417 2.8417 5.1644 5.1644 6.5018 6.5018 8.3412 8.3412 10.4280 10.4280 11.5100 11.5100 12.4248 12.4248 k = 0.1486 0.0858 0.2426 ( 2059 PWs) bands (ev): -4.4974 -4.4974 -0.9460 -0.9460 -0.9056 -0.9056 0.7259 0.7259 0.8660 0.8660 0.9362 0.9362 2.9205 2.9205 5.2074 5.2074 6.4754 6.4754 8.2429 8.2429 10.5424 10.5424 11.6138 11.6138 12.4512 12.4512 k = 0.1415 0.0817 0.2311 ( 2055 PWs) bands (ev): -4.5265 -4.5265 -0.9432 -0.9432 -0.9064 -0.9064 0.7380 0.7380 0.8674 0.8674 0.9339 0.9339 3.0033 3.0033 5.2473 5.2473 6.4472 6.4472 8.1398 8.1398 10.6611 10.6611 11.7255 11.7255 12.4842 12.4842 k = 0.1344 0.0776 0.2195 ( 2059 PWs) bands (ev): -4.5549 -4.5549 -0.9404 -0.9404 -0.9070 -0.9070 0.7499 0.7499 0.8688 0.8688 0.9318 0.9318 3.0899 3.0899 5.2839 5.2839 6.4181 6.4181 8.0328 8.0328 10.7830 10.7830 11.8444 11.8444 12.5241 12.5241 k = 0.1274 0.0735 0.2080 ( 2067 PWs) bands (ev): -4.5826 -4.5826 -0.9377 -0.9377 -0.9075 -0.9075 0.7616 0.7616 0.8702 0.8702 0.9297 0.9297 3.1802 3.1802 5.3169 5.3169 6.3888 6.3888 7.9225 7.9225 10.9073 10.9073 11.9698 11.9698 12.5711 12.5711 k = 0.1203 0.0694 0.1964 ( 2059 PWs) bands (ev): -4.6093 -4.6093 -0.9349 -0.9349 -0.9079 -0.9079 0.7730 0.7730 0.8717 0.8717 0.9277 0.9277 3.2741 3.2741 5.3462 5.3462 6.3600 6.3600 7.8095 7.8095 11.0332 11.0332 12.1007 12.1007 12.6251 12.6251 k = 0.1132 0.0654 0.1849 ( 2059 PWs) bands (ev): -4.6351 -4.6351 -0.9323 -0.9323 -0.9082 -0.9082 0.7841 0.7841 0.8730 0.8730 0.9259 0.9259 3.3714 3.3714 5.3714 5.3714 6.3322 6.3322 7.6943 7.6943 11.1599 11.1599 12.2365 12.2365 12.6865 12.6865 k = 0.1061 0.0613 0.1733 ( 2059 PWs) bands (ev): -4.6598 -4.6598 -0.9297 -0.9297 -0.9084 -0.9084 0.7948 0.7948 0.8743 0.8743 0.9242 0.9242 3.4719 3.4719 5.3925 5.3925 6.3061 6.3061 7.5773 7.5773 11.2869 11.2869 12.3762 12.3762 12.7552 12.7552 k = 0.0991 0.0572 0.1618 ( 2053 PWs) bands (ev): -4.6833 -4.6833 -0.9272 -0.9272 -0.9086 -0.9086 0.8050 0.8050 0.8755 0.8755 0.9226 0.9226 3.5752 3.5752 5.4092 5.4092 6.2821 6.2821 7.4589 7.4589 11.4134 11.4134 12.5187 12.5187 12.8315 12.8315 k = 0.0920 0.0531 0.1502 ( 2063 PWs) bands (ev): -4.7055 -4.7055 -0.9248 -0.9248 -0.9087 -0.9087 0.8148 0.8148 0.8766 0.8766 0.9212 0.9212 3.6813 3.6813 5.4215 5.4215 6.2605 6.2605 7.3395 7.3395 11.5387 11.5387 12.6627 12.6627 12.9159 12.9159 k = 0.0849 0.0490 0.1387 ( 2061 PWs) bands (ev): -4.7264 -4.7264 -0.9225 -0.9225 -0.9088 -0.9088 0.8241 0.8241 0.8776 0.8776 0.9199 0.9199 3.7898 3.7898 5.4294 5.4294 6.2416 6.2416 7.2196 7.2196 11.6621 11.6621 12.8063 12.8063 13.0089 13.0089 k = 0.0778 0.0449 0.1271 ( 2063 PWs) bands (ev): -4.7458 -4.7458 -0.9204 -0.9204 -0.9088 -0.9088 0.8328 0.8328 0.8785 0.8785 0.9187 0.9187 3.9003 3.9003 5.4329 5.4329 6.2255 6.2255 7.0998 7.0998 11.7827 11.7827 12.9469 12.9469 13.1120 13.1120 k = 0.0708 0.0409 0.1155 ( 2071 PWs) bands (ev): -4.7638 -4.7638 -0.9185 -0.9185 -0.9088 -0.9088 0.8409 0.8409 0.8793 0.8793 0.9177 0.9177 4.0126 4.0126 5.4319 5.4319 6.2121 6.2121 6.9807 6.9807 11.8998 11.8998 13.0814 13.0814 13.2261 13.2261 k = 0.0637 0.0368 0.1040 ( 2071 PWs) bands (ev): -4.7802 -4.7802 -0.9166 -0.9166 -0.9088 -0.9088 0.8484 0.8484 0.8799 0.8799 0.9168 0.9168 4.1261 4.1261 5.4267 5.4267 6.2014 6.2014 6.8631 6.8631 12.0123 12.0123 13.2082 13.2082 13.3507 13.3507 k = 0.0566 0.0327 0.0924 ( 2071 PWs) bands (ev): -4.7950 -4.7950 -0.9150 -0.9150 -0.9088 -0.9088 0.8553 0.8553 0.8805 0.8805 0.9160 0.9160 4.2405 4.2405 5.4171 5.4171 6.1929 6.1929 6.7482 6.7482 12.1193 12.1193 13.3287 13.3287 13.4811 13.4811 k = 0.0495 0.0286 0.0809 ( 2067 PWs) bands (ev): -4.8082 -4.8082 -0.9136 -0.9136 -0.9088 -0.9088 0.8614 0.8614 0.8810 0.8810 0.9154 0.9154 4.3551 4.3551 5.4030 5.4030 6.1865 6.1865 6.6371 6.6371 12.2195 12.2195 13.4452 13.4452 13.6104 13.6104 k = 0.0425 0.0245 0.0693 ( 2071 PWs) bands (ev): -4.8197 -4.8197 -0.9123 -0.9123 -0.9088 -0.9088 0.8669 0.8669 0.8813 0.8813 0.9148 0.9148 4.4691 4.4691 5.3839 5.3839 6.1818 6.1818 6.5317 6.5317 12.3115 12.3115 13.5587 13.5587 13.7312 13.7312 k = 0.0354 0.0204 0.0578 ( 2085 PWs) bands (ev): -4.8295 -4.8295 -0.9112 -0.9112 -0.9088 -0.9088 0.8715 0.8715 0.8816 0.8816 0.9144 0.9144 4.5817 4.5817 5.3590 5.3590 6.1785 6.1785 6.4342 6.4342 12.3938 12.3938 13.6683 13.6683 13.8347 13.8347 k = 0.0283 0.0163 0.0462 ( 2085 PWs) bands (ev): -4.8376 -4.8376 -0.9103 -0.9103 -0.9087 -0.9087 0.8753 0.8753 0.8819 0.8819 0.9140 0.9140 4.6916 4.6916 5.3271 5.3271 6.1762 6.1762 6.3475 6.3475 12.4647 12.4647 13.7709 13.7709 13.9104 13.9104 k = 0.0212 0.0123 0.0347 ( 2085 PWs) bands (ev): -4.8439 -4.8439 -0.9096 -0.9096 -0.9087 -0.9087 0.8783 0.8783 0.8820 0.8820 0.9137 0.9137 4.7971 4.7971 5.2871 5.2871 6.1747 6.1747 6.2747 6.2747 12.5224 12.5224 13.8600 13.8600 13.9514 13.9514 k = 0.0142 0.0082 0.0231 ( 2085 PWs) bands (ev): -4.8484 -4.8484 -0.9091 -0.9091 -0.9087 -0.9087 0.8805 0.8805 0.8822 0.8822 0.9136 0.9136 4.8957 4.8957 5.2384 5.2384 6.1738 6.1738 6.2195 6.2195 12.5651 12.5651 13.9249 13.9249 13.9657 13.9657 k = 0.0071 0.0041 0.0116 ( 2085 PWs) bands (ev): -4.8511 -4.8511 -0.9088 -0.9088 -0.9087 -0.9087 0.8818 0.8818 0.8822 0.8822 0.9134 0.9134 4.9815 4.9815 5.1838 5.1838 6.1733 6.1733 6.1849 6.1849 12.5914 12.5914 13.9594 13.9594 13.9690 13.9690 k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -4.8520 -4.8520 -0.9087 -0.9087 -0.9087 -0.9087 0.8822 0.8822 0.8822 0.8822 0.9134 0.9134 5.0270 5.0270 5.1490 5.1490 6.1732 6.1732 6.1732 6.1732 12.6003 12.6003 13.9694 13.9694 13.9694 13.9694 k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -4.8520 -4.8520 -0.9087 -0.9087 -0.9087 -0.9087 0.8822 0.8822 0.8822 0.8822 0.9134 0.9134 5.0270 5.0270 5.1490 5.1490 6.1732 6.1732 6.1732 6.1732 12.6003 12.6003 13.9694 13.9694 13.9694 13.9694 k = 0.0116 0.0067 0.0047 ( 2085 PWs) bands (ev): -4.8511 -4.8511 -0.9088 -0.9088 -0.9087 -0.9087 0.8818 0.8818 0.8822 0.8822 0.9134 0.9134 4.9810 4.9810 5.1842 5.1842 6.1738 6.1738 6.1845 6.1845 12.5913 12.5913 13.9613 13.9613 13.9667 13.9667 k = 0.0233 0.0134 0.0095 ( 2085 PWs) bands (ev): -4.8483 -4.8483 -0.9091 -0.9091 -0.9087 -0.9087 0.8806 0.8806 0.8821 0.8821 0.9136 0.9136 4.8940 4.8940 5.2397 5.2397 6.1759 6.1759 6.2179 6.2179 12.5647 12.5647 13.9289 13.9289 13.9578 13.9579 k = 0.0349 0.0201 0.0142 ( 2085 PWs) bands (ev): -4.8438 -4.8438 -0.9095 -0.9095 -0.9088 -0.9088 0.8785 0.8785 0.8819 0.8819 0.9137 0.9137 4.7934 4.7934 5.2902 5.2902 6.1794 6.1794 6.2709 6.2709 12.5216 12.5216 13.8601 13.8601 13.9403 13.9403 k = 0.0465 0.0269 0.0190 ( 2085 PWs) bands (ev): -4.8374 -4.8374 -0.9102 -0.9102 -0.9089 -0.9089 0.8755 0.8755 0.8816 0.8816 0.9140 0.9140 4.6849 4.6849 5.3333 5.3333 6.1842 6.1842 6.3405 6.3405 12.4636 12.4636 13.7631 13.7631 13.9102 13.9102 k = 0.0581 0.0336 0.0237 ( 2079 PWs) bands (ev): -4.8292 -4.8292 -0.9110 -0.9110 -0.9090 -0.9090 0.8718 0.8718 0.8812 0.8812 0.9143 0.9143 4.5709 4.5709 5.3699 5.3699 6.1903 6.1903 6.4229 6.4229 12.3927 12.3927 13.6511 13.6511 13.8638 13.8638 k = 0.0698 0.0403 0.0285 ( 2073 PWs) bands (ev): -4.8193 -4.8193 -0.9121 -0.9121 -0.9091 -0.9091 0.8673 0.8673 0.8807 0.8807 0.9147 0.9147 4.4532 4.4532 5.4018 5.4018 6.1978 6.1978 6.5150 6.5150 12.3108 12.3108 13.5312 13.5312 13.7999 13.7999 k = 0.0814 0.0470 0.0332 ( 2073 PWs) bands (ev): -4.8076 -4.8076 -0.9133 -0.9133 -0.9093 -0.9093 0.8619 0.8619 0.8802 0.8802 0.9152 0.9152 4.3327 4.3327 5.4304 5.4304 6.2066 6.2066 6.6141 6.6141 12.2200 12.2200 13.4066 13.4066 13.7200 13.7200 k = 0.0930 0.0537 0.0380 ( 2073 PWs) bands (ev): -4.7942 -4.7942 -0.9146 -0.9146 -0.9095 -0.9095 0.8559 0.8559 0.8796 0.8796 0.9157 0.9157 4.2106 4.2106 5.4570 5.4570 6.2166 6.2166 6.7178 6.7178 12.1221 12.1221 13.2791 13.2791 13.6272 13.6272 k = 0.1047 0.0604 0.0427 ( 2067 PWs) bands (ev): -4.7791 -4.7791 -0.9162 -0.9162 -0.9097 -0.9097 0.8491 0.8491 0.8790 0.8790 0.9162 0.9162 4.0873 4.0873 5.4824 5.4824 6.2279 6.2279 6.8244 6.8244 12.0185 12.0185 13.1499 13.1499 13.5251 13.5251 k = 0.1163 0.0671 0.0475 ( 2067 PWs) bands (ev): -4.7623 -4.7623 -0.9179 -0.9179 -0.9100 -0.9100 0.8416 0.8416 0.8784 0.8784 0.9167 0.9167 3.9637 3.9637 5.5074 5.5074 6.2404 6.2404 6.9326 6.9326 11.9108 11.9108 13.0197 13.0197 13.4165 13.4165 k = 0.1279 0.0738 0.0522 ( 2061 PWs) bands (ev): -4.7440 -4.7440 -0.9197 -0.9197 -0.9103 -0.9103 0.8335 0.8335 0.8777 0.8777 0.9172 0.9172 3.8400 3.8400 5.5324 5.5324 6.2541 6.2541 7.0415 7.0415 11.8002 11.8002 12.8891 12.8891 13.3035 13.3035 k = 0.1395 0.0806 0.0570 ( 2055 PWs) bands (ev): -4.7241 -4.7241 -0.9217 -0.9217 -0.9107 -0.9107 0.8248 0.8248 0.8770 0.8770 0.9176 0.9176 3.7169 3.7169 5.5578 5.5578 6.2689 6.2689 7.1500 7.1500 11.6876 11.6876 12.7587 12.7587 13.1878 13.1878 k = 0.1512 0.0873 0.0617 ( 2058 PWs) bands (ev): -4.7027 -4.7027 -0.9239 -0.9239 -0.9111 -0.9111 0.8154 0.8154 0.8763 0.8763 0.9180 0.9180 3.5946 3.5946 5.5836 5.5836 6.2847 6.2847 7.2576 7.2576 11.5740 11.5740 12.6290 12.6290 13.0705 13.0705 k = 0.1628 0.0940 0.0665 ( 2055 PWs) bands (ev): -4.6799 -4.6799 -0.9261 -0.9261 -0.9116 -0.9116 0.8056 0.8056 0.8755 0.8755 0.9183 0.9183 3.4734 3.4734 5.6100 5.6100 6.3016 6.3016 7.3638 7.3638 11.4601 11.4601 12.5002 12.5002 12.9527 12.9527 k = 0.1744 0.1007 0.0712 ( 2061 PWs) bands (ev): -4.6557 -4.6557 -0.9285 -0.9285 -0.9122 -0.9122 0.7952 0.7952 0.8748 0.8748 0.9184 0.9184 3.3538 3.3538 5.6371 5.6371 6.3194 6.3194 7.4680 7.4680 11.3466 11.3466 12.3728 12.3728 12.8349 12.8349 k = 0.1860 0.1074 0.0760 ( 2061 PWs) bands (ev): -4.6302 -4.6302 -0.9310 -0.9310 -0.9128 -0.9128 0.7843 0.7843 0.8741 0.8741 0.9184 0.9184 3.2361 3.2361 5.6649 5.6649 6.3382 6.3382 7.5699 7.5699 11.2339 11.2339 12.2470 12.2470 12.7180 12.7180 k = 0.1977 0.1141 0.0807 ( 2073 PWs) bands (ev): -4.6036 -4.6036 -0.9336 -0.9336 -0.9136 -0.9136 0.7729 0.7729 0.8735 0.8735 0.9181 0.9181 3.1205 3.1205 5.6934 5.6934 6.3577 6.3577 7.6692 7.6692 11.1226 11.1226 12.1232 12.1232 12.6021 12.6021 k = 0.2093 0.1208 0.0854 ( 2073 PWs) bands (ev): -4.5758 -4.5758 -0.9363 -0.9363 -0.9144 -0.9144 0.7611 0.7611 0.8729 0.8729 0.9176 0.9176 3.0073 3.0073 5.7224 5.7224 6.3780 6.3780 7.7655 7.7655 11.0130 11.0130 12.0015 12.0015 12.4879 12.4879 k = 0.2209 0.1276 0.0902 ( 2061 PWs) bands (ev): -4.5470 -4.5470 -0.9390 -0.9390 -0.9153 -0.9153 0.7489 0.7489 0.8723 0.8723 0.9167 0.9167 2.8968 2.8968 5.7521 5.7521 6.3990 6.3990 7.8586 7.8586 10.9056 10.9056 11.8821 11.8821 12.3757 12.3757 k = 0.2326 0.1343 0.0949 ( 2061 PWs) bands (ev): -4.5174 -4.5174 -0.9418 -0.9418 -0.9163 -0.9163 0.7363 0.7363 0.8717 0.8717 0.9155 0.9155 2.7893 2.7893 5.7822 5.7822 6.4205 6.4205 7.9483 7.9483 10.8005 10.8005 11.7654 11.7654 12.2657 12.2657 k = 0.2442 0.1410 0.0997 ( 2060 PWs) bands (ev): -4.4869 -4.4869 -0.9447 -0.9447 -0.9173 -0.9173 0.7232 0.7232 0.8712 0.8712 0.9140 0.9140 2.6852 2.6852 5.8127 5.8127 6.4426 6.4426 8.0345 8.0345 10.6982 10.6982 11.6514 11.6514 12.1582 12.1582 k = 0.2558 0.1477 0.1044 ( 2066 PWs) bands (ev): -4.4558 -4.4558 -0.9475 -0.9475 -0.9185 -0.9185 0.7097 0.7097 0.8708 0.8708 0.9119 0.9119 2.5847 2.5847 5.8435 5.8435 6.4650 6.4650 8.1170 8.1170 10.5988 10.5988 11.5403 11.5403 12.0534 12.0534 k = 0.2674 0.1544 0.1092 ( 2066 PWs) bands (ev): -4.4243 -4.4243 -0.9504 -0.9504 -0.9198 -0.9198 0.6957 0.6957 0.8704 0.8704 0.9094 0.9094 2.4881 2.4881 5.8745 5.8745 6.4878 6.4878 8.1958 8.1958 10.5026 10.5026 11.4323 11.4323 11.9516 11.9516 k = 0.2791 0.1611 0.1139 ( 2072 PWs) bands (ev): -4.3923 -4.3923 -0.9533 -0.9533 -0.9212 -0.9212 0.6813 0.6813 0.8700 0.8700 0.9064 0.9064 2.3957 2.3957 5.9055 5.9055 6.5107 6.5107 8.2707 8.2707 10.4098 10.4098 11.3275 11.3275 11.8530 11.8530 k = 0.2907 0.1678 0.1187 ( 2072 PWs) bands (ev): -4.3601 -4.3601 -0.9562 -0.9562 -0.9227 -0.9227 0.6664 0.6664 0.8697 0.8697 0.9028 0.9028 2.3078 2.3078 5.9364 5.9364 6.5337 6.5337 8.3417 8.3417 10.3206 10.3206 11.2260 11.2261 11.7578 11.7578 k = 0.3023 0.1745 0.1234 ( 2066 PWs) bands (ev): -4.3280 -4.3280 -0.9590 -0.9590 -0.9243 -0.9243 0.6511 0.6511 0.8695 0.8695 0.8987 0.8987 2.2247 2.2247 5.9671 5.9671 6.5567 6.5567 8.4089 8.4089 10.2352 10.2352 11.1282 11.1282 11.6663 11.6663 k = 0.3140 0.1813 0.1282 ( 2066 PWs) bands (ev): -4.2959 -4.2959 -0.9618 -0.9618 -0.9259 -0.9259 0.6352 0.6352 0.8693 0.8693 0.8941 0.8941 2.1467 2.1467 5.9974 5.9974 6.5795 6.5795 8.4722 8.4722 10.1537 10.1537 11.0339 11.0339 11.5785 11.5785 k = 0.3256 0.1880 0.1329 ( 2048 PWs) bands (ev): -4.2642 -4.2642 -0.9645 -0.9645 -0.9277 -0.9277 0.6189 0.6189 0.8692 0.8692 0.8889 0.8889 2.0740 2.0740 6.0272 6.0272 6.6020 6.6020 8.5317 8.5317 10.0763 10.0763 10.9435 10.9435 11.4947 11.4947 k = 0.3372 0.1947 0.1377 ( 2036 PWs) bands (ev): -4.2331 -4.2331 -0.9671 -0.9671 -0.9295 -0.9295 0.6020 0.6020 0.8691 0.8691 0.8833 0.8833 2.0067 2.0067 6.0563 6.0563 6.6241 6.6241 8.5874 8.5874 10.0032 10.0032 10.8571 10.8571 11.4151 11.4151 k = 0.3488 0.2014 0.1424 ( 2045 PWs) bands (ev): -4.2027 -4.2027 -0.9696 -0.9696 -0.9314 -0.9314 0.5848 0.5848 0.8690 0.8690 0.8773 0.8773 1.9449 1.9449 6.0845 6.0845 6.6456 6.6456 8.6394 8.6394 9.9345 9.9345 10.7748 10.7748 11.3399 11.3399 k = 0.3605 0.2081 0.1472 ( 2054 PWs) bands (ev): -4.1733 -4.1733 -0.9720 -0.9720 -0.9333 -0.9333 0.5672 0.5672 0.8690 0.8690 0.8710 0.8710 1.8888 1.8888 6.1116 6.1116 6.6663 6.6663 8.6878 8.6878 9.8704 9.8704 10.6968 10.6968 11.2692 11.2692 k = 0.3721 0.2148 0.1519 ( 2060 PWs) bands (ev): -4.1451 -4.1451 -0.9742 -0.9742 -0.9353 -0.9353 0.5495 0.5495 0.8646 0.8646 0.8690 0.8690 1.8383 1.8383 6.1376 6.1376 6.6861 6.6861 8.7324 8.7324 9.8112 9.8112 10.6233 10.6233 11.2033 11.2033 k = 0.3837 0.2215 0.1567 ( 2060 PWs) bands (ev): -4.1184 -4.1184 -0.9764 -0.9764 -0.9372 -0.9372 0.5318 0.5318 0.8581 0.8581 0.8691 0.8691 1.7933 1.7933 6.1621 6.1621 6.7049 6.7049 8.7734 8.7734 9.7568 9.7568 10.5546 10.5546 11.1424 11.1424 k = 0.3953 0.2283 0.1614 ( 2060 PWs) bands (ev): -4.0933 -4.0933 -0.9783 -0.9783 -0.9391 -0.9391 0.5143 0.5143 0.8518 0.8518 0.8691 0.8691 1.7537 1.7537 6.1850 6.1850 6.7225 6.7225 8.8108 8.8108 9.7075 9.7075 10.4909 10.4909 11.0866 11.0866 k = 0.4070 0.2350 0.1661 ( 2060 PWs) bands (ev): -4.0701 -4.0701 -0.9801 -0.9801 -0.9410 -0.9410 0.4974 0.4974 0.8457 0.8457 0.8692 0.8692 1.7192 1.7192 6.2061 6.2061 6.7387 6.7387 8.8445 8.8445 9.6635 9.6635 10.4324 10.4324 11.0361 11.0361 k = 0.4186 0.2417 0.1709 ( 2066 PWs) bands (ev): -4.0490 -4.0490 -0.9817 -0.9817 -0.9427 -0.9427 0.4814 0.4814 0.8400 0.8400 0.8692 0.8692 1.6897 1.6897 6.2253 6.2253 6.7534 6.7534 8.8744 8.8744 9.6248 9.6248 10.3795 10.3795 10.9911 10.9911 k = 0.4302 0.2484 0.1756 ( 2066 PWs) bands (ev): -4.0302 -4.0302 -0.9831 -0.9831 -0.9443 -0.9443 0.4666 0.4666 0.8349 0.8349 0.8693 0.8693 1.6648 1.6648 6.2422 6.2422 6.7665 6.7665 8.9006 8.9006 9.5914 9.5914 10.3325 10.3325 10.9517 10.9517 k = 0.4419 0.2551 0.1804 ( 2060 PWs) bands (ev): -4.0139 -4.0139 -0.9843 -0.9843 -0.9458 -0.9458 0.4534 0.4534 0.8304 0.8304 0.8694 0.8694 1.6444 1.6444 6.2569 6.2569 6.7778 6.7778 8.9228 8.9228 9.5635 9.5635 10.2918 10.2918 10.9181 10.9181 k = 0.4535 0.2618 0.1851 ( 2060 PWs) bands (ev): -4.0004 -4.0004 -0.9853 -0.9853 -0.9470 -0.9470 0.4420 0.4420 0.8266 0.8266 0.8694 0.8694 1.6280 1.6280 6.2692 6.2692 6.7873 6.7873 8.9410 8.9410 9.5410 9.5410 10.2577 10.2577 10.8905 10.8905 k = 0.4651 0.2685 0.1899 ( 2054 PWs) bands (ev): -3.9896 -3.9896 -0.9861 -0.9861 -0.9480 -0.9480 0.4329 0.4329 0.8235 0.8235 0.8695 0.8695 1.6155 1.6155 6.2788 6.2788 6.7947 6.7947 8.9552 8.9552 9.5237 9.5237 10.2307 10.2307 10.8688 10.8688 k = 0.4767 0.2752 0.1946 ( 2048 PWs) bands (ev): -3.9819 -3.9819 -0.9867 -0.9867 -0.9488 -0.9488 0.4261 0.4261 0.8213 0.8213 0.8695 0.8695 1.6067 1.6067 6.2858 6.2858 6.8001 6.8001 8.9653 8.9653 9.5115 9.5115 10.2112 10.2112 10.8533 10.8533 k = 0.4884 0.2820 0.1994 ( 2060 PWs) bands (ev): -3.9772 -3.9772 -0.9870 -0.9870 -0.9492 -0.9492 0.4220 0.4220 0.8200 0.8200 0.8696 0.8696 1.6015 1.6015 6.2900 6.2900 6.8033 6.8033 8.9713 8.9713 9.5043 9.5043 10.1993 10.1993 10.8440 10.8440 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -3.9756 -3.9756 -0.9871 -0.9871 -0.9494 -0.9494 0.4206 0.4206 0.8195 0.8195 0.8696 0.8696 1.5998 1.5998 6.2914 6.2914 6.8044 6.8044 8.9734 8.9734 9.5019 9.5019 10.1953 10.1953 10.8408 10.8408 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -3.9756 -3.9756 -0.9871 -0.9871 -0.9494 -0.9494 0.4206 0.4206 0.8195 0.8195 0.8696 0.8696 1.5998 1.5998 6.2914 6.2914 6.8044 6.8044 8.9734 8.9734 9.5019 9.5019 10.1953 10.1953 10.8408 10.8408 k = 0.5040 0.2770 0.2107 ( 2060 PWs) bands (ev): -3.9756 -3.9756 -0.9868 -0.9868 -0.9490 -0.9490 0.4215 0.4215 0.8198 0.8198 0.8698 0.8698 1.6003 1.6003 6.2856 6.2856 6.7962 6.7962 8.9780 8.9780 9.4812 9.4812 10.2153 10.2153 10.8554 10.8554 k = 0.5081 0.2654 0.2173 ( 2058 PWs) bands (ev): -3.9757 -3.9757 -0.9859 -0.9859 -0.9480 -0.9480 0.4242 0.4242 0.8206 0.8206 0.8705 0.8705 1.6019 1.6019 6.2680 6.2680 6.7723 6.7723 8.9887 8.9887 9.4305 9.4305 10.2668 10.2668 10.8989 10.8989 k = 0.5121 0.2538 0.2239 ( 2057 PWs) bands (ev): -3.9757 -3.9757 -0.9845 -0.9845 -0.9463 -0.9463 0.4286 0.4286 0.8219 0.8219 0.8717 0.8717 1.6046 1.6046 6.2383 6.2383 6.7347 6.7347 8.9930 8.9930 9.3762 9.3762 10.3346 10.3346 10.9706 10.9706 k = 0.5161 0.2421 0.2305 ( 2059 PWs) bands (ev): -3.9758 -3.9758 -0.9826 -0.9826 -0.9438 -0.9438 0.4346 0.4346 0.8238 0.8238 0.8734 0.8734 1.6083 1.6083 6.1960 6.1960 6.6864 6.6864 8.9690 8.9690 9.3507 9.3507 10.4081 10.4081 11.0680 11.0680 k = 0.5202 0.2305 0.2370 ( 2061 PWs) bands (ev): -3.9759 -3.9759 -0.9803 -0.9803 -0.9405 -0.9405 0.4423 0.4423 0.8262 0.8262 0.8756 0.8756 1.6132 1.6132 6.1406 6.1406 6.6306 6.6306 8.9041 8.9041 9.3719 9.3719 10.4830 10.4830 11.1871 11.1871 k = 0.5242 0.2188 0.2436 ( 2062 PWs) bands (ev): -3.9760 -3.9760 -0.9779 -0.9779 -0.9361 -0.9361 0.4516 0.4516 0.8291 0.8291 0.8783 0.8783 1.6194 1.6194 6.0719 6.0719 6.5704 6.5704 8.8100 8.8100 9.4300 9.4300 10.5591 10.5591 11.3226 11.3226 k = 0.5282 0.2072 0.2502 ( 2060 PWs) bands (ev): -3.9761 -3.9761 -0.9754 -0.9754 -0.9307 -0.9307 0.4623 0.4623 0.8326 0.8326 0.8816 0.8816 1.6268 1.6268 5.9902 5.9902 6.5082 6.5082 8.7018 8.7018 9.5104 9.5104 10.6371 10.6371 11.4700 11.4700 k = 0.5323 0.1956 0.2568 ( 2065 PWs) bands (ev): -3.9762 -3.9762 -0.9728 -0.9728 -0.9243 -0.9243 0.4743 0.4743 0.8366 0.8366 0.8855 0.8855 1.6356 1.6356 5.8964 5.8964 6.4455 6.4455 8.5877 8.5877 9.6046 9.6046 10.7183 10.7183 11.6252 11.6252 k = 0.5363 0.1839 0.2634 ( 2070 PWs) bands (ev): -3.9764 -3.9764 -0.9704 -0.9704 -0.9168 -0.9168 0.4875 0.4875 0.8411 0.8411 0.8901 0.8901 1.6459 1.6459 5.7921 5.7921 6.3831 6.3831 8.4719 8.4719 9.7079 9.7079 10.8032 10.8032 11.7848 11.7848 k = 0.5403 0.1723 0.2700 ( 2066 PWs) bands (ev): -3.9766 -3.9766 -0.9680 -0.9680 -0.9083 -0.9083 0.5017 0.5017 0.8462 0.8462 0.8953 0.8953 1.6578 1.6578 5.6790 5.6790 6.3210 6.3210 8.3563 8.3563 9.8175 9.8175 10.8923 10.8923 11.9463 11.9463 k = 0.5444 0.1606 0.2766 ( 2064 PWs) bands (ev): -3.9768 -3.9768 -0.9656 -0.9656 -0.8990 -0.8990 0.5168 0.5168 0.8519 0.8519 0.9012 0.9012 1.6714 1.6714 5.5589 5.5589 6.2594 6.2594 8.2422 8.2422 9.9317 9.9317 10.9856 10.9856 12.1072 12.1072 k = 0.5484 0.1490 0.2831 ( 2064 PWs) bands (ev): -3.9770 -3.9770 -0.9633 -0.9633 -0.8887 -0.8887 0.5324 0.5324 0.8581 0.8581 0.9078 0.9078 1.6869 1.6869 5.4335 5.4335 6.1981 6.1981 8.1302 8.1302 10.0490 10.0490 11.0830 11.0830 12.2655 12.2655 k = 0.5524 0.1374 0.2897 ( 2066 PWs) bands (ev): -3.9772 -3.9772 -0.9610 -0.9610 -0.8778 -0.8778 0.5485 0.5485 0.8649 0.8649 0.9153 0.9153 1.7045 1.7045 5.3041 5.3041 6.1369 6.1369 8.0205 8.0205 10.1684 10.1684 11.1842 11.1842 12.4190 12.4190 k = 0.5565 0.1257 0.2963 ( 2066 PWs) bands (ev): -3.9775 -3.9775 -0.9588 -0.9588 -0.8663 -0.8663 0.5648 0.5648 0.8722 0.8722 0.9236 0.9236 1.7243 1.7243 5.1720 5.1720 6.0759 6.0759 7.9135 7.9135 10.2890 10.2890 11.2887 11.2887 12.5660 12.5660 k = 0.5605 0.1141 0.3029 ( 2066 PWs) bands (ev): -3.9778 -3.9778 -0.9565 -0.9565 -0.8543 -0.8543 0.5810 0.5810 0.8800 0.8800 0.9329 0.9329 1.7464 1.7464 5.0383 5.0383 6.0151 6.0151 7.8093 7.8093 10.4100 10.4100 11.3962 11.3962 12.7047 12.7047 k = 0.5645 0.1024 0.3095 ( 2064 PWs) bands (ev): -3.9782 -3.9782 -0.9543 -0.9543 -0.8418 -0.8418 0.5970 0.5970 0.8882 0.8882 0.9431 0.9431 1.7711 1.7711 4.9039 4.9039 5.9547 5.9547 7.7078 7.7078 10.5307 10.5307 11.5061 11.5061 12.8338 12.8338 k = 0.5685 0.0908 0.3161 ( 2066 PWs) bands (ev): -3.9786 -3.9786 -0.9521 -0.9521 -0.8291 -0.8291 0.6125 0.6125 0.8967 0.8967 0.9544 0.9544 1.7984 1.7984 4.7696 4.7696 5.8947 5.8947 7.6091 7.6091 10.6503 10.6503 11.6179 11.6179 12.9521 12.9521 k = 0.5726 0.0792 0.3226 ( 2068 PWs) bands (ev): -3.9790 -3.9790 -0.9499 -0.9499 -0.8162 -0.8162 0.6275 0.6275 0.9054 0.9054 0.9667 0.9667 1.8285 1.8285 4.6361 4.6361 5.8352 5.8352 7.5131 7.5131 10.7681 10.7681 11.7309 11.7309 13.0591 13.0591 k = 0.5766 0.0675 0.3292 ( 2064 PWs) bands (ev): -3.9796 -3.9796 -0.9476 -0.9476 -0.8032 -0.8032 0.6417 0.6417 0.9141 0.9141 0.9802 0.9802 1.8616 1.8616 4.5043 4.5043 5.7764 5.7764 7.4198 7.4198 10.8833 10.8833 11.8443 11.8443 13.1550 13.1550 k = 0.5806 0.0559 0.3358 ( 2070 PWs) bands (ev): -3.9802 -3.9802 -0.9454 -0.9454 -0.7902 -0.7902 0.6551 0.6551 0.9228 0.9228 0.9947 0.9947 1.8976 1.8976 4.3746 4.3746 5.7185 5.7185 7.3291 7.3291 10.9952 10.9952 11.9574 11.9574 13.2404 13.2404 k = 0.5847 0.0442 0.3424 ( 2070 PWs) bands (ev): -3.9810 -3.9810 -0.9432 -0.9432 -0.7774 -0.7774 0.6678 0.6678 0.9312 0.9312 1.0101 1.0101 1.9365 1.9365 4.2479 4.2479 5.6616 5.6616 7.2410 7.2410 11.1028 11.1028 12.0693 12.0693 13.3170 13.3170 k = 0.5887 0.0326 0.3490 ( 2072 PWs) bands (ev): -3.9818 -3.9818 -0.9411 -0.9411 -0.7648 -0.7648 0.6796 0.6796 0.9394 0.9394 1.0263 1.0263 1.9782 1.9782 4.1247 4.1247 5.6059 5.6059 7.1554 7.1554 11.2053 11.2053 12.1789 12.1789 13.3869 13.3869 k = 0.5927 0.0210 0.3556 ( 2072 PWs) bands (ev): -3.9828 -3.9828 -0.9389 -0.9389 -0.7525 -0.7525 0.6907 0.6907 0.9472 0.9472 1.0432 1.0432 2.0226 2.0226 4.0058 4.0058 5.5514 5.5514 7.0723 7.0723 11.3018 11.3018 12.2852 12.2852 13.4524 13.4524 k = 0.5968 0.0093 0.3622 ( 2072 PWs) bands (ev): -3.9840 -3.9840 -0.9368 -0.9368 -0.7407 -0.7407 0.7011 0.7011 0.9546 0.9546 1.0604 1.0604 2.0694 2.0694 3.8921 3.8921 5.4983 5.4983 6.9916 6.9916 11.3914 11.3914 12.3872 12.3872 13.5163 13.5163 k = 0.6008-0.0023 0.3687 ( 2076 PWs) bands (ev): -3.9854 -3.9854 -0.9347 -0.9347 -0.7295 -0.7295 0.7108 0.7108 0.9616 0.9616 1.0777 1.0777 2.1180 2.1180 3.7844 3.7844 5.4468 5.4468 6.9132 6.9132 11.4731 11.4731 12.4838 12.4838 13.5808 13.5808 k = 0.6048-0.0140 0.3753 ( 2078 PWs) bands (ev): -3.9870 -3.9870 -0.9326 -0.9326 -0.7189 -0.7189 0.7200 0.7200 0.9681 0.9681 1.0949 1.0949 2.1678 2.1678 3.6840 3.6840 5.3969 5.3969 6.8372 6.8372 11.5463 11.5463 12.5743 12.5743 13.6479 13.6479 k = 0.6089-0.0256 0.3819 ( 2079 PWs) bands (ev): -3.9888 -3.9888 -0.9306 -0.9306 -0.7090 -0.7090 0.7287 0.7287 0.9741 0.9741 1.1116 1.1116 2.2179 2.2179 3.5922 3.5922 5.3488 5.3488 6.7634 6.7634 11.6104 11.6104 12.6582 12.6582 13.7187 13.7187 k = 0.6129-0.0372 0.3885 ( 2078 PWs) bands (ev): -3.9909 -3.9909 -0.9286 -0.9286 -0.7000 -0.7000 0.7369 0.7369 0.9795 0.9795 1.1276 1.1276 2.2670 2.2670 3.5107 3.5107 5.3026 5.3026 6.6918 6.6918 11.6650 11.6650 12.7353 12.7353 13.7930 13.7930 k = 0.6169-0.0489 0.3951 ( 2082 PWs) bands (ev): -3.9933 -3.9933 -0.9266 -0.9266 -0.6919 -0.6919 0.7448 0.7448 0.9844 0.9844 1.1425 1.1425 2.3135 2.3135 3.4415 3.4415 5.2583 5.2583 6.6225 6.6225 11.7101 11.7101 12.8058 12.8058 13.8693 13.8693 k = 0.6210-0.0605 0.4017 ( 2078 PWs) bands (ev): -3.9961 -3.9961 -0.9248 -0.9248 -0.6848 -0.6848 0.7523 0.7523 0.9887 0.9887 1.1559 1.1559 2.3553 2.3553 3.3872 3.3872 5.2161 5.2161 6.5553 6.5553 11.7460 11.7460 12.8701 12.8701 13.9430 13.9430 k = 0.6250-0.0722 0.4082 ( 2085 PWs) bands (ev): -3.9993 -3.9993 -0.9229 -0.9229 -0.6788 -0.6788 0.7595 0.7595 0.9924 0.9924 1.1675 1.1675 2.3904 2.3904 3.3503 3.3503 5.1761 5.1761 6.4904 6.4904 11.7734 11.7734 12.9284 12.9284 14.0047 14.0047 k = 0.6250-0.0722 0.4082 ( 2085 PWs) bands (ev): -3.9993 -3.9993 -0.9229 -0.9229 -0.6788 -0.6788 0.7595 0.7595 0.9924 0.9924 1.1675 1.1675 2.3904 2.3904 3.3503 3.3503 5.1761 5.1761 6.4904 6.4904 11.7734 11.7734 12.9284 12.9284 14.0047 14.0047 k = 0.6181-0.0682 0.4196 ( 2079 PWs) bands (ev): -3.9991 -3.9991 -0.9230 -0.9230 -0.6787 -0.6787 0.7593 0.7593 0.9920 0.9920 1.1683 1.1683 2.3916 2.3916 3.3513 3.3513 5.1601 5.1601 6.5069 6.5069 11.7698 11.7698 12.9154 12.9154 14.0030 14.0030 k = 0.6111-0.0642 0.4309 ( 2077 PWs) bands (ev): -3.9988 -3.9988 -0.9233 -0.9233 -0.6784 -0.6784 0.7589 0.7589 0.9907 0.9907 1.1707 1.1707 2.3951 2.3951 3.3545 3.3545 5.1147 5.1147 6.5541 6.5541 11.7586 11.7586 12.8799 12.8799 13.9958 13.9958 k = 0.6042-0.0601 0.4423 ( 2077 PWs) bands (ev): -3.9982 -3.9982 -0.9237 -0.9237 -0.6778 -0.6778 0.7581 0.7581 0.9887 0.9887 1.1744 1.1744 2.4011 2.4011 3.3598 3.3598 5.0456 5.0456 6.6260 6.6260 11.7389 11.7389 12.8299 12.8299 13.9802 13.9802 k = 0.5972-0.0561 0.4536 ( 2077 PWs) bands (ev): -3.9974 -3.9974 -0.9243 -0.9243 -0.6771 -0.6771 0.7570 0.7570 0.9862 0.9862 1.1793 1.1793 2.4094 2.4094 3.3673 3.3673 4.9594 4.9594 6.7158 6.7158 11.7094 11.7094 12.7751 12.7751 13.9554 13.9554 k = 0.5903-0.0521 0.4649 ( 2081 PWs) bands (ev): -3.9964 -3.9964 -0.9250 -0.9250 -0.6762 -0.6762 0.7557 0.7557 0.9832 0.9832 1.1852 1.1852 2.4199 2.4199 3.3767 3.3767 4.8619 4.8619 6.8177 6.8177 11.6689 11.6689 12.7236 12.7236 13.9219 13.9219 k = 0.5833-0.0481 0.4763 ( 2085 PWs) bands (ev): -3.9952 -3.9952 -0.9258 -0.9258 -0.6752 -0.6752 0.7541 0.7541 0.9802 0.9802 1.1917 1.1917 2.4326 2.4326 3.3883 3.3883 4.7573 4.7573 6.9268 6.9268 11.6166 11.6166 12.6815 12.6815 13.8808 13.8808 k = 0.5764-0.0441 0.4876 ( 2085 PWs) bands (ev): -3.9939 -3.9939 -0.9267 -0.9267 -0.6740 -0.6740 0.7523 0.7523 0.9771 0.9771 1.1987 1.1987 2.4473 2.4473 3.4018 3.4018 4.6491 4.6491 7.0394 7.0394 11.5532 11.5532 12.6523 12.6523 13.8329 13.8329 k = 0.5694-0.0401 0.4990 ( 2085 PWs) bands (ev): -3.9924 -3.9924 -0.9276 -0.9276 -0.6727 -0.6727 0.7504 0.7504 0.9741 0.9741 1.2058 1.2058 2.4639 2.4639 3.4172 3.4172 4.5396 4.5396 7.1527 7.1527 11.4805 11.4805 12.6372 12.6372 13.7793 13.7793 k = 0.5625-0.0361 0.5103 ( 2089 PWs) bands (ev): -3.9909 -3.9909 -0.9286 -0.9286 -0.6714 -0.6714 0.7484 0.7484 0.9714 0.9714 1.2130 1.2130 2.4821 2.4821 3.4344 3.4344 4.4307 4.4307 7.2642 7.2642 11.4013 11.4013 12.6361 12.6361 13.7207 13.7207 k = 0.5556-0.0321 0.5217 ( 2086 PWs) bands (ev): -3.9893 -3.9893 -0.9295 -0.9295 -0.6701 -0.6701 0.7464 0.7464 0.9690 0.9690 1.2200 1.2200 2.5016 2.5016 3.4534 3.4534 4.3241 4.3241 7.3716 7.3716 11.3191 11.3191 12.6476 12.6476 13.6579 13.6579 k = 0.5486-0.0281 0.5330 ( 2088 PWs) bands (ev): -3.9877 -3.9877 -0.9305 -0.9305 -0.6687 -0.6687 0.7443 0.7443 0.9668 0.9668 1.2267 1.2267 2.5220 2.5220 3.4739 3.4739 4.2211 4.2211 7.4729 7.4729 11.2373 11.2373 12.6704 12.6704 13.5918 13.5918 k = 0.5417-0.0241 0.5443 ( 2086 PWs) bands (ev): -3.9861 -3.9861 -0.9313 -0.9313 -0.6674 -0.6674 0.7424 0.7424 0.9651 0.9651 1.2328 1.2328 2.5428 2.5428 3.4958 3.4958 4.1234 4.1234 7.5659 7.5659 11.1591 11.1591 12.7030 12.7030 13.5230 13.5230 k = 0.5347-0.0200 0.5557 ( 2090 PWs) bands (ev): -3.9846 -3.9846 -0.9321 -0.9321 -0.6662 -0.6662 0.7406 0.7406 0.9637 0.9637 1.2384 1.2384 2.5633 2.5633 3.5186 3.5186 4.0324 4.0324 7.6488 7.6488 11.0876 11.0876 12.7439 12.7439 13.4524 13.4524 k = 0.5278-0.0160 0.5670 ( 2092 PWs) bands (ev): -3.9833 -3.9833 -0.9328 -0.9328 -0.6652 -0.6652 0.7390 0.7390 0.9626 0.9626 1.2432 1.2432 2.5826 2.5826 3.5417 3.5417 3.9502 3.9502 7.7195 7.7195 11.0254 11.0254 12.7920 12.7920 13.3809 13.3809 k = 0.5208-0.0120 0.5784 ( 2092 PWs) bands (ev): -3.9822 -3.9822 -0.9334 -0.9334 -0.6642 -0.6642 0.7377 0.7377 0.9618 0.9618 1.2471 1.2471 2.5997 2.5997 3.5640 3.5640 3.8793 3.8793 7.7763 7.7763 10.9747 10.9747 12.8457 12.8457 13.3095 13.3095 k = 0.5139-0.0080 0.5897 ( 2092 PWs) bands (ev): -3.9813 -3.9813 -0.9338 -0.9338 -0.6635 -0.6635 0.7367 0.7367 0.9613 0.9613 1.2500 1.2500 2.6135 2.6135 3.5832 3.5832 3.8234 3.8234 7.8178 7.8178 10.9374 10.9374 12.9025 12.9025 13.2406 13.2406 k = 0.5069-0.0040 0.6010 ( 2094 PWs) bands (ev): -3.9807 -3.9807 -0.9340 -0.9340 -0.6631 -0.6631 0.7361 0.7361 0.9611 0.9611 1.2518 1.2518 2.6225 2.6225 3.5960 3.5960 3.7876 3.7876 7.8430 7.8430 10.9146 10.9146 12.9558 12.9558 13.1804 13.1804 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -3.9805 -3.9805 -0.9341 -0.9341 -0.6629 -0.6629 0.7359 0.7359 0.9610 0.9610 1.2524 1.2524 2.6257 2.6257 3.5998 3.5998 3.7759 3.7759 7.8513 7.8513 10.9070 10.9070 12.9828 12.9828 13.1510 13.1510 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -3.9805 -3.9805 -0.9341 -0.9341 -0.6629 -0.6629 0.7359 0.7359 0.9610 0.9610 1.2524 1.2524 2.6257 2.6257 3.5998 3.5998 3.7759 3.7759 7.8513 7.8513 10.9070 10.9070 12.9828 12.9828 13.1510 13.1510 k = 0.5000 0.0082 0.6007 ( 2092 PWs) bands (ev): -3.9805 -3.9805 -0.9342 -0.9342 -0.6636 -0.6636 0.7356 0.7356 0.9607 0.9607 1.2509 1.2509 2.6169 2.6169 3.6084 3.6084 3.7841 3.7841 7.8515 7.8515 10.9033 10.9033 12.9838 12.9838 13.1525 13.1525 k = 0.5000 0.0165 0.5890 ( 2092 PWs) bands (ev): -3.9805 -3.9805 -0.9344 -0.9344 -0.6654 -0.6654 0.7347 0.7347 0.9600 0.9600 1.2462 1.2462 2.5916 2.5916 3.6326 3.6326 3.8089 3.8089 7.8522 7.8522 10.8923 10.8923 12.9864 12.9864 13.1567 13.1567 k = 0.5000 0.0247 0.5774 ( 2084 PWs) bands (ev): -3.9804 -3.9804 -0.9347 -0.9347 -0.6685 -0.6685 0.7332 0.7332 0.9588 0.9588 1.2386 1.2386 2.5530 2.5530 3.6686 3.6686 3.8510 3.8510 7.8535 7.8535 10.8742 10.8742 12.9902 12.9902 13.1631 13.1631 k = 0.5000 0.0330 0.5657 ( 2086 PWs) bands (ev): -3.9804 -3.9804 -0.9352 -0.9352 -0.6729 -0.6729 0.7311 0.7311 0.9571 0.9571 1.2282 1.2282 2.5047 2.5047 3.7127 3.7127 3.9100 3.9100 7.8552 7.8552 10.8496 10.8496 12.9945 12.9945 13.1707 13.1707 k = 0.5000 0.0412 0.5541 ( 2082 PWs) bands (ev): -3.9803 -3.9803 -0.9357 -0.9357 -0.6783 -0.6783 0.7284 0.7284 0.9550 0.9550 1.2153 1.2153 2.4501 2.4501 3.7627 3.7627 3.9844 3.9844 7.8576 7.8576 10.8190 10.8190 12.9979 12.9979 13.1785 13.1785 k = 0.5000 0.0495 0.5424 ( 2080 PWs) bands (ev): -3.9802 -3.9802 -0.9365 -0.9365 -0.6850 -0.6850 0.7250 0.7250 0.9523 0.9523 1.2002 1.2002 2.3920 2.3920 3.8182 3.8182 4.0715 4.0715 7.8607 7.8607 10.7831 10.7831 12.9988 12.9988 13.1852 13.1852 k = 0.5000 0.0577 0.5307 ( 2078 PWs) bands (ev): -3.9801 -3.9801 -0.9373 -0.9373 -0.6926 -0.6926 0.7209 0.7209 0.9492 0.9492 1.1833 1.1833 2.3323 2.3323 3.8793 3.8793 4.1685 4.1685 7.8647 7.8647 10.7426 10.7426 12.9948 12.9948 13.1897 13.1897 k = 0.5000 0.0660 0.5191 ( 2080 PWs) bands (ev): -3.9799 -3.9799 -0.9382 -0.9382 -0.7013 -0.7013 0.7161 0.7161 0.9457 0.9457 1.1648 1.1648 2.2727 2.2727 3.9461 3.9461 4.2733 4.2733 7.8697 7.8697 10.6982 10.6982 12.9829 12.9829 13.1913 13.1913 k = 0.5000 0.0742 0.5074 ( 2074 PWs) bands (ev): -3.9798 -3.9798 -0.9393 -0.9393 -0.7109 -0.7109 0.7104 0.7104 0.9417 0.9417 1.1452 1.1452 2.2141 2.2141 4.0186 4.0186 4.3841 4.3841 7.8759 7.8759 10.6505 10.6505 12.9592 12.9592 13.1900 13.1900 k = 0.5000 0.0825 0.4957 ( 2074 PWs) bands (ev): -3.9796 -3.9796 -0.9405 -0.9405 -0.7213 -0.7213 0.7040 0.7040 0.9373 0.9373 1.1248 1.1248 2.1573 2.1573 4.0968 4.0968 4.4995 4.4995 7.8835 7.8835 10.6002 10.6002 12.9201 12.9201 13.1858 13.1858 k = 0.5000 0.0907 0.4841 ( 2072 PWs) bands (ev): -3.9794 -3.9794 -0.9417 -0.9417 -0.7325 -0.7325 0.6967 0.6967 0.9324 0.9324 1.1039 1.1039 2.1030 2.1030 4.1803 4.1803 4.6187 4.6187 7.8928 7.8928 10.5477 10.5477 12.8628 12.8628 13.1785 13.1785 k = 0.5000 0.0990 0.4724 ( 2072 PWs) bands (ev): -3.9793 -3.9793 -0.9431 -0.9431 -0.7444 -0.7444 0.6884 0.6884 0.9272 0.9272 1.0829 1.0829 2.0514 2.0514 4.2688 4.2688 4.7406 4.7406 7.9040 7.9040 10.4936 10.4936 12.7864 12.7864 13.1669 13.1669 k = 0.5000 0.1072 0.4607 ( 2070 PWs) bands (ev): -3.9791 -3.9791 -0.9446 -0.9446 -0.7568 -0.7568 0.6792 0.6792 0.9217 0.9217 1.0621 1.0621 2.0030 2.0030 4.3621 4.3621 4.8645 4.8645 7.9175 7.9175 10.4381 10.4381 12.6917 12.6917 13.1488 13.1488 k = 0.5000 0.1155 0.4491 ( 2072 PWs) bands (ev): -3.9789 -3.9789 -0.9461 -0.9461 -0.7696 -0.7696 0.6688 0.6688 0.9159 0.9159 1.0418 1.0418 1.9578 1.9578 4.4598 4.4598 4.9896 4.9896 7.9337 7.9337 10.3816 10.3816 12.5805 12.5805 13.1220 13.1220 k = 0.5000 0.1237 0.4374 ( 2070 PWs) bands (ev): -3.9786 -3.9786 -0.9478 -0.9478 -0.7827 -0.7827 0.6574 0.6574 0.9098 0.9098 1.0222 1.0222 1.9158 1.9158 4.5614 4.5614 5.1153 5.1153 7.9530 7.9530 10.3242 10.3242 12.4554 12.4554 13.0841 13.0841 k = 0.5000 0.1320 0.4257 ( 2066 PWs) bands (ev): -3.9784 -3.9784 -0.9495 -0.9495 -0.7961 -0.7961 0.6450 0.6450 0.9035 0.9035 1.0036 1.0036 1.8773 1.8773 4.6666 4.6666 5.2409 5.2409 7.9759 7.9759 10.2662 10.2662 12.3192 12.3192 13.0329 13.0329 k = 0.5000 0.1402 0.4141 ( 2062 PWs) bands (ev): -3.9782 -3.9782 -0.9513 -0.9513 -0.8096 -0.8096 0.6315 0.6315 0.8971 0.8971 0.9862 0.9862 1.8419 1.8419 4.7750 4.7750 5.3655 5.3655 8.0029 8.0029 10.2075 10.2075 12.1748 12.1748 12.9669 12.9669 k = 0.5000 0.1485 0.4024 ( 2062 PWs) bands (ev): -3.9780 -3.9780 -0.9531 -0.9531 -0.8230 -0.8230 0.6170 0.6170 0.8905 0.8905 0.9702 0.9702 1.8098 1.8098 4.8860 4.8860 5.4885 5.4885 8.0347 8.0347 10.1480 10.1480 12.0248 12.0248 12.8854 12.8854 k = 0.5000 0.1567 0.3908 ( 2056 PWs) bands (ev): -3.9778 -3.9778 -0.9550 -0.9550 -0.8362 -0.8362 0.6018 0.6018 0.8839 0.8839 0.9556 0.9556 1.7807 1.7807 4.9993 4.9993 5.6091 5.6091 8.0719 8.0719 10.0878 10.0878 11.8717 11.8717 12.7883 12.7883 k = 0.5000 0.1650 0.3791 ( 2060 PWs) bands (ev): -3.9776 -3.9776 -0.9570 -0.9570 -0.8492 -0.8492 0.5859 0.5859 0.8773 0.8773 0.9425 0.9425 1.7545 1.7545 5.1142 5.1142 5.7265 5.7265 8.1152 8.1152 10.0264 10.0264 11.7177 11.7177 12.6765 12.6765 k = 0.5000 0.1732 0.3674 ( 2060 PWs) bands (ev): -3.9773 -3.9773 -0.9590 -0.9590 -0.8619 -0.8619 0.5696 0.5696 0.8708 0.8708 0.9309 0.9309 1.7310 1.7310 5.2300 5.2300 5.8398 5.8398 8.1652 8.1652 9.9637 9.9637 11.5650 11.5650 12.5516 12.5516 k = 0.5000 0.1815 0.3558 ( 2064 PWs) bands (ev): -3.9771 -3.9771 -0.9610 -0.9610 -0.8740 -0.8740 0.5531 0.5531 0.8644 0.8644 0.9207 0.9207 1.7101 1.7101 5.3461 5.3461 5.9485 5.9485 8.2225 8.2225 9.8992 9.8992 11.4157 11.4157 12.4154 12.4154 k = 0.5000 0.1897 0.3441 ( 2056 PWs) bands (ev): -3.9769 -3.9769 -0.9632 -0.9632 -0.8855 -0.8855 0.5366 0.5366 0.8582 0.8582 0.9117 0.9117 1.6915 1.6915 5.4615 5.4615 6.0520 6.0520 8.2875 8.2875 9.8327 9.8327 11.2714 11.2714 12.2701 12.2701 k = 0.5000 0.1979 0.3324 ( 2060 PWs) bands (ev): -3.9767 -3.9767 -0.9654 -0.9654 -0.8962 -0.8962 0.5205 0.5205 0.8524 0.8524 0.9039 0.9039 1.6751 1.6751 5.5752 5.5752 6.1497 6.1497 8.3605 8.3605 9.7639 9.7639 11.1340 11.1340 12.1179 12.1179 k = 0.5000 0.2062 0.3208 ( 2058 PWs) bands (ev): -3.9766 -3.9766 -0.9676 -0.9676 -0.9061 -0.9061 0.5050 0.5050 0.8469 0.8469 0.8972 0.8972 1.6607 1.6607 5.6859 5.6859 6.2417 6.2417 8.4414 8.4414 9.6927 9.6927 11.0049 11.0049 11.9611 11.9611 k = 0.5000 0.2144 0.3091 ( 2066 PWs) bands (ev): -3.9764 -3.9764 -0.9700 -0.9700 -0.9150 -0.9150 0.4903 0.4903 0.8418 0.8418 0.8914 0.8914 1.6482 1.6482 5.7920 5.7920 6.3279 6.3279 8.5296 8.5296 9.6196 9.6196 10.8850 10.8850 11.8021 11.8021 k = 0.5000 0.2227 0.2974 ( 2064 PWs) bands (ev): -3.9762 -3.9762 -0.9725 -0.9725 -0.9229 -0.9229 0.4766 0.4766 0.8372 0.8372 0.8865 0.8865 1.6373 1.6373 5.8919 5.8919 6.4088 6.4088 8.6240 8.6240 9.5460 9.5460 10.7750 10.7750 11.6433 11.6433 k = 0.5000 0.2309 0.2858 ( 2064 PWs) bands (ev): -3.9761 -3.9761 -0.9750 -0.9750 -0.9297 -0.9297 0.4641 0.4641 0.8331 0.8331 0.8823 0.8823 1.6281 1.6281 5.9835 5.9835 6.4846 6.4846 8.7220 8.7220 9.4744 9.4744 10.6746 10.6746 11.4876 11.4876 k = 0.5000 0.2392 0.2741 ( 2064 PWs) bands (ev): -3.9760 -3.9760 -0.9776 -0.9776 -0.9354 -0.9354 0.4530 0.4530 0.8295 0.8295 0.8788 0.8788 1.6203 1.6203 6.0650 6.0650 6.5557 6.5557 8.8193 8.8193 9.4098 9.4098 10.5827 10.5827 11.3384 11.3384 k = 0.5000 0.2474 0.2624 ( 2066 PWs) bands (ev): -3.9759 -3.9759 -0.9801 -0.9801 -0.9400 -0.9400 0.4433 0.4433 0.8265 0.8265 0.8759 0.8759 1.6139 1.6139 6.1348 6.1348 6.6215 6.6215 8.9071 8.9071 9.3613 9.3613 10.4975 10.4975 11.2000 11.2000 k = 0.5000 0.2557 0.2508 ( 2064 PWs) bands (ev): -3.9758 -3.9758 -0.9824 -0.9824 -0.9436 -0.9436 0.4353 0.4353 0.8240 0.8240 0.8736 0.8736 1.6087 1.6087 6.1919 6.1919 6.6809 6.6809 8.9696 8.9696 9.3447 9.3447 10.4170 10.4170 11.0774 11.0774 k = 0.5000 0.2639 0.2391 ( 2054 PWs) bands (ev): -3.9757 -3.9757 -0.9843 -0.9843 -0.9462 -0.9462 0.4289 0.4289 0.8220 0.8220 0.8718 0.8718 1.6048 1.6048 6.2359 6.2359 6.7316 6.7316 8.9935 8.9935 9.3719 9.3719 10.3400 10.3400 10.9763 10.9763 k = 0.5000 0.2722 0.2275 ( 2056 PWs) bands (ev): -3.9757 -3.9757 -0.9859 -0.9859 -0.9480 -0.9480 0.4243 0.4243 0.8207 0.8207 0.8705 0.8705 1.6020 1.6020 6.2670 6.2670 6.7709 6.7709 8.9892 8.9892 9.4277 9.4277 10.2697 10.2697 10.9015 10.9015 k = 0.5000 0.2804 0.2158 ( 2060 PWs) bands (ev): -3.9756 -3.9756 -0.9868 -0.9868 -0.9490 -0.9490 0.4216 0.4216 0.8198 0.8198 0.8698 0.8698 1.6004 1.6004 6.2854 6.2854 6.7958 6.7958 8.9782 8.9782 9.4803 9.4803 10.2161 10.2161 10.8560 10.8560 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -3.9756 -3.9756 -0.9871 -0.9871 -0.9494 -0.9494 0.4206 0.4206 0.8195 0.8195 0.8696 0.8696 1.5998 1.5998 6.2914 6.2914 6.8044 6.8044 8.9734 8.9734 9.5019 9.5019 10.1953 10.1953 10.8408 10.8408 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -3.9756 -3.9756 -0.9871 -0.9871 -0.9494 -0.9494 0.4206 0.4206 0.8195 0.8195 0.8696 0.8696 1.5998 1.5998 6.2914 6.2914 6.8044 6.8044 8.9734 8.9734 9.5019 9.5019 10.1953 10.1953 10.8408 10.8408 k = 0.4960 0.2863 0.2173 ( 2060 PWs) bands (ev): -3.9756 -3.9756 -0.9868 -0.9868 -0.9490 -0.9490 0.4215 0.4215 0.8198 0.8198 0.8698 0.8698 1.6003 1.6003 6.2856 6.2856 6.7962 6.7962 8.9780 8.9780 9.4812 9.4812 10.2153 10.2153 10.8554 10.8554 k = 0.4919 0.2840 0.2305 ( 2058 PWs) bands (ev): -3.9757 -3.9757 -0.9859 -0.9859 -0.9480 -0.9480 0.4242 0.4242 0.8206 0.8206 0.8705 0.8705 1.6019 1.6019 6.2680 6.2680 6.7723 6.7723 8.9887 8.9887 9.4305 9.4305 10.2668 10.2668 10.8989 10.8989 k = 0.4879 0.2817 0.2436 ( 2057 PWs) bands (ev): -3.9757 -3.9757 -0.9845 -0.9845 -0.9463 -0.9463 0.4286 0.4286 0.8219 0.8219 0.8717 0.8717 1.6046 1.6046 6.2383 6.2383 6.7347 6.7347 8.9930 8.9930 9.3762 9.3762 10.3346 10.3346 10.9706 10.9706 k = 0.4839 0.2794 0.2568 ( 2059 PWs) bands (ev): -3.9758 -3.9758 -0.9826 -0.9826 -0.9438 -0.9438 0.4346 0.4346 0.8238 0.8238 0.8734 0.8734 1.6083 1.6083 6.1960 6.1960 6.6864 6.6864 8.9690 8.9690 9.3507 9.3507 10.4081 10.4081 11.0680 11.0680 k = 0.4798 0.2770 0.2700 ( 2061 PWs) bands (ev): -3.9759 -3.9759 -0.9803 -0.9803 -0.9405 -0.9405 0.4423 0.4423 0.8262 0.8262 0.8756 0.8756 1.6132 1.6132 6.1406 6.1406 6.6306 6.6306 8.9041 8.9041 9.3719 9.3719 10.4830 10.4830 11.1871 11.1871 k = 0.4758 0.2747 0.2831 ( 2062 PWs) bands (ev): -3.9760 -3.9760 -0.9779 -0.9779 -0.9361 -0.9361 0.4516 0.4516 0.8291 0.8291 0.8783 0.8783 1.6194 1.6194 6.0719 6.0719 6.5704 6.5704 8.8100 8.8100 9.4300 9.4300 10.5591 10.5591 11.3226 11.3226 k = 0.4718 0.2724 0.2963 ( 2060 PWs) bands (ev): -3.9761 -3.9761 -0.9754 -0.9754 -0.9307 -0.9307 0.4623 0.4623 0.8326 0.8326 0.8816 0.8816 1.6268 1.6268 5.9902 5.9902 6.5082 6.5082 8.7018 8.7018 9.5104 9.5104 10.6371 10.6371 11.4700 11.4700 k = 0.4677 0.2701 0.3095 ( 2065 PWs) bands (ev): -3.9762 -3.9762 -0.9728 -0.9728 -0.9243 -0.9243 0.4743 0.4743 0.8366 0.8366 0.8855 0.8855 1.6356 1.6356 5.8964 5.8964 6.4455 6.4455 8.5877 8.5877 9.6046 9.6046 10.7183 10.7183 11.6252 11.6252 k = 0.4637 0.2677 0.3226 ( 2070 PWs) bands (ev): -3.9764 -3.9764 -0.9704 -0.9704 -0.9168 -0.9168 0.4875 0.4875 0.8411 0.8411 0.8901 0.8901 1.6459 1.6459 5.7921 5.7921 6.3831 6.3831 8.4719 8.4719 9.7079 9.7079 10.8032 10.8032 11.7848 11.7848 k = 0.4597 0.2654 0.3358 ( 2066 PWs) bands (ev): -3.9766 -3.9766 -0.9680 -0.9680 -0.9083 -0.9083 0.5017 0.5017 0.8462 0.8462 0.8953 0.8953 1.6578 1.6578 5.6790 5.6790 6.3210 6.3210 8.3563 8.3563 9.8175 9.8175 10.8923 10.8923 11.9463 11.9463 k = 0.4556 0.2631 0.3490 ( 2064 PWs) bands (ev): -3.9768 -3.9768 -0.9656 -0.9656 -0.8990 -0.8990 0.5168 0.5168 0.8519 0.8519 0.9012 0.9012 1.6714 1.6714 5.5589 5.5589 6.2594 6.2594 8.2422 8.2422 9.9317 9.9317 10.9856 10.9856 12.1072 12.1072 k = 0.4516 0.2607 0.3622 ( 2064 PWs) bands (ev): -3.9770 -3.9770 -0.9633 -0.9633 -0.8887 -0.8887 0.5324 0.5324 0.8581 0.8581 0.9078 0.9078 1.6869 1.6869 5.4335 5.4335 6.1981 6.1981 8.1302 8.1302 10.0490 10.0490 11.0830 11.0830 12.2655 12.2655 k = 0.4476 0.2584 0.3753 ( 2066 PWs) bands (ev): -3.9772 -3.9772 -0.9610 -0.9610 -0.8778 -0.8778 0.5485 0.5485 0.8649 0.8649 0.9153 0.9153 1.7045 1.7045 5.3041 5.3041 6.1369 6.1369 8.0205 8.0205 10.1684 10.1684 11.1842 11.1842 12.4190 12.4190 k = 0.4435 0.2561 0.3885 ( 2066 PWs) bands (ev): -3.9775 -3.9775 -0.9588 -0.9588 -0.8663 -0.8663 0.5648 0.5648 0.8722 0.8722 0.9236 0.9236 1.7243 1.7243 5.1720 5.1720 6.0759 6.0759 7.9135 7.9135 10.2890 10.2890 11.2887 11.2887 12.5660 12.5660 k = 0.4395 0.2538 0.4017 ( 2066 PWs) bands (ev): -3.9778 -3.9778 -0.9565 -0.9565 -0.8543 -0.8543 0.5810 0.5810 0.8800 0.8800 0.9329 0.9329 1.7464 1.7464 5.0383 5.0383 6.0151 6.0151 7.8093 7.8093 10.4100 10.4100 11.3962 11.3962 12.7047 12.7047 k = 0.4355 0.2514 0.4148 ( 2064 PWs) bands (ev): -3.9782 -3.9782 -0.9543 -0.9543 -0.8418 -0.8418 0.5970 0.5970 0.8882 0.8882 0.9431 0.9431 1.7711 1.7711 4.9039 4.9039 5.9547 5.9547 7.7078 7.7078 10.5307 10.5307 11.5061 11.5061 12.8338 12.8338 k = 0.4315 0.2491 0.4280 ( 2066 PWs) bands (ev): -3.9786 -3.9786 -0.9521 -0.9521 -0.8291 -0.8291 0.6125 0.6125 0.8967 0.8967 0.9544 0.9544 1.7984 1.7984 4.7696 4.7696 5.8947 5.8947 7.6091 7.6091 10.6503 10.6503 11.6179 11.6179 12.9521 12.9521 k = 0.4274 0.2468 0.4412 ( 2068 PWs) bands (ev): -3.9790 -3.9790 -0.9499 -0.9499 -0.8162 -0.8162 0.6275 0.6275 0.9054 0.9054 0.9667 0.9667 1.8285 1.8285 4.6361 4.6361 5.8352 5.8352 7.5131 7.5131 10.7681 10.7681 11.7309 11.7309 13.0591 13.0591 k = 0.4234 0.2444 0.4543 ( 2064 PWs) bands (ev): -3.9796 -3.9796 -0.9476 -0.9476 -0.8032 -0.8032 0.6417 0.6417 0.9141 0.9141 0.9802 0.9802 1.8616 1.8616 4.5043 4.5043 5.7764 5.7764 7.4198 7.4198 10.8833 10.8833 11.8443 11.8443 13.1550 13.1550 k = 0.4194 0.2421 0.4675 ( 2070 PWs) bands (ev): -3.9802 -3.9802 -0.9454 -0.9454 -0.7902 -0.7902 0.6551 0.6551 0.9228 0.9228 0.9947 0.9947 1.8976 1.8976 4.3746 4.3746 5.7185 5.7185 7.3291 7.3291 10.9952 10.9952 11.9574 11.9574 13.2404 13.2404 k = 0.4153 0.2398 0.4807 ( 2070 PWs) bands (ev): -3.9810 -3.9810 -0.9432 -0.9432 -0.7774 -0.7774 0.6678 0.6678 0.9312 0.9312 1.0101 1.0101 1.9365 1.9365 4.2479 4.2479 5.6616 5.6616 7.2410 7.2410 11.1028 11.1028 12.0693 12.0693 13.3170 13.3170 k = 0.4113 0.2375 0.4938 ( 2072 PWs) bands (ev): -3.9818 -3.9818 -0.9411 -0.9411 -0.7648 -0.7648 0.6796 0.6796 0.9394 0.9394 1.0263 1.0263 1.9782 1.9782 4.1247 4.1247 5.6059 5.6059 7.1554 7.1554 11.2053 11.2053 12.1789 12.1789 13.3869 13.3869 k = 0.4073 0.2351 0.5070 ( 2072 PWs) bands (ev): -3.9828 -3.9828 -0.9389 -0.9389 -0.7525 -0.7525 0.6907 0.6907 0.9472 0.9472 1.0432 1.0432 2.0226 2.0226 4.0058 4.0058 5.5514 5.5514 7.0723 7.0723 11.3018 11.3018 12.2852 12.2852 13.4524 13.4524 k = 0.4032 0.2328 0.5202 ( 2072 PWs) bands (ev): -3.9840 -3.9840 -0.9368 -0.9368 -0.7407 -0.7407 0.7011 0.7011 0.9546 0.9546 1.0604 1.0604 2.0694 2.0694 3.8921 3.8921 5.4983 5.4983 6.9916 6.9916 11.3914 11.3914 12.3872 12.3872 13.5163 13.5163 k = 0.3992 0.2305 0.5334 ( 2076 PWs) bands (ev): -3.9854 -3.9854 -0.9347 -0.9347 -0.7295 -0.7295 0.7108 0.7108 0.9616 0.9616 1.0777 1.0777 2.1180 2.1180 3.7844 3.7844 5.4468 5.4468 6.9132 6.9132 11.4731 11.4731 12.4838 12.4838 13.5808 13.5808 k = 0.3952 0.2281 0.5465 ( 2078 PWs) bands (ev): -3.9870 -3.9870 -0.9326 -0.9326 -0.7189 -0.7189 0.7200 0.7200 0.9681 0.9681 1.0949 1.0949 2.1678 2.1678 3.6840 3.6840 5.3969 5.3969 6.8372 6.8372 11.5463 11.5463 12.5743 12.5743 13.6479 13.6479 k = 0.3911 0.2258 0.5597 ( 2079 PWs) bands (ev): -3.9888 -3.9888 -0.9306 -0.9306 -0.7090 -0.7090 0.7287 0.7287 0.9741 0.9741 1.1116 1.1116 2.2179 2.2179 3.5922 3.5922 5.3488 5.3488 6.7634 6.7634 11.6104 11.6104 12.6582 12.6582 13.7187 13.7187 k = 0.3871 0.2235 0.5729 ( 2078 PWs) bands (ev): -3.9909 -3.9909 -0.9286 -0.9286 -0.7000 -0.7000 0.7369 0.7369 0.9795 0.9795 1.1276 1.1276 2.2670 2.2670 3.5107 3.5107 5.3026 5.3026 6.6918 6.6918 11.6650 11.6650 12.7353 12.7353 13.7930 13.7930 k = 0.3831 0.2212 0.5860 ( 2082 PWs) bands (ev): -3.9933 -3.9933 -0.9266 -0.9266 -0.6919 -0.6919 0.7448 0.7448 0.9844 0.9844 1.1425 1.1425 2.3135 2.3135 3.4415 3.4415 5.2583 5.2583 6.6225 6.6225 11.7101 11.7101 12.8058 12.8058 13.8693 13.8693 k = 0.3790 0.2188 0.5992 ( 2078 PWs) bands (ev): -3.9961 -3.9961 -0.9248 -0.9248 -0.6848 -0.6848 0.7523 0.7523 0.9887 0.9887 1.1559 1.1559 2.3553 2.3553 3.3872 3.3872 5.2161 5.2161 6.5553 6.5553 11.7460 11.7460 12.8701 12.8701 13.9430 13.9430 k = 0.3750 0.2165 0.6124 ( 2085 PWs) bands (ev): -3.9993 -3.9993 -0.9229 -0.9229 -0.6788 -0.6788 0.7595 0.7595 0.9924 0.9924 1.1675 1.1675 2.3904 2.3904 3.3503 3.3503 5.1761 5.1761 6.4904 6.4904 11.7734 11.7734 12.9284 12.9284 14.0047 14.0047 k = 0.6250-0.0722 0.4082 ( 2085 PWs) bands (ev): -3.9993 -3.9993 -0.9229 -0.9229 -0.6788 -0.6788 0.7595 0.7595 0.9924 0.9924 1.1675 1.1675 2.3904 2.3904 3.3503 3.3503 5.1761 5.1761 6.4904 6.4904 11.7734 11.7734 12.9284 12.9284 14.0047 14.0047 k = 0.6181-0.0842 0.4082 ( 2075 PWs) bands (ev): -4.0053 -4.0053 -0.9199 -0.9199 -0.6696 -0.6696 0.7714 0.7714 0.9984 0.9984 1.1855 1.1855 2.4465 2.4465 3.3040 3.3040 5.1100 5.1100 6.3801 6.3801 11.8062 11.8062 13.0219 13.0219 14.0904 14.0904 k = 0.6111-0.0962 0.4082 ( 2079 PWs) bands (ev): -4.0118 -4.0118 -0.9169 -0.9169 -0.6609 -0.6609 0.7826 0.7826 1.0043 1.0043 1.2028 1.2028 2.5080 2.5080 3.2599 3.2599 5.0459 5.0459 6.2690 6.2690 11.8244 11.8244 13.1118 13.1118 14.1736 14.1736 k = 0.6042-0.1083 0.4082 ( 2075 PWs) bands (ev): -4.0185 -4.0185 -0.9141 -0.9141 -0.6527 -0.6527 0.7931 0.7931 1.0103 1.0103 1.2193 1.2193 2.5746 2.5746 3.2182 3.2182 4.9840 4.9840 6.1573 6.1573 11.8282 11.8282 13.1994 13.1994 14.2556 14.2556 k = 0.5972-0.1203 0.4082 ( 2075 PWs) bands (ev): -4.0255 -4.0255 -0.9113 -0.9113 -0.6449 -0.6449 0.8030 0.8030 1.0163 1.0163 1.2349 1.2349 2.6460 2.6460 3.1791 3.1791 4.9243 4.9243 6.0449 6.0449 11.8193 11.8193 13.2857 13.2857 14.3401 14.3401 k = 0.5903-0.1323 0.4082 ( 2075 PWs) bands (ev): -4.0324 -4.0324 -0.9087 -0.9087 -0.6377 -0.6377 0.8121 0.8121 1.0223 1.0223 1.2494 1.2494 2.7214 2.7214 3.1433 3.1433 4.8670 4.8670 5.9323 5.9323 11.7997 11.7997 13.3717 13.3717 14.4298 14.4298 k = 0.5833-0.1443 0.4082 ( 2083 PWs) bands (ev): -4.0393 -4.0393 -0.9063 -0.9063 -0.6311 -0.6311 0.8205 0.8205 1.0283 1.0283 1.2628 1.2628 2.7992 2.7992 3.1121 3.1121 4.8121 4.8121 5.8196 5.8196 11.7720 11.7720 13.4574 13.4574 14.5248 14.5248 k = 0.5764-0.1564 0.4082 ( 2079 PWs) bands (ev): -4.0460 -4.0460 -0.9039 -0.9039 -0.6249 -0.6249 0.8282 0.8282 1.0342 1.0342 1.2750 1.2750 2.8756 2.8756 3.0891 3.0891 4.7596 4.7596 5.7072 5.7072 11.7389 11.7389 13.5425 13.5425 14.6221 14.6221 k = 0.5694-0.1684 0.4082 ( 2075 PWs) bands (ev): -4.0525 -4.0525 -0.9018 -0.9018 -0.6193 -0.6193 0.8353 0.8353 1.0400 1.0400 1.2861 1.2861 2.9370 2.9370 3.0873 3.0873 4.7091 4.7091 5.5958 5.5958 11.7027 11.7027 13.6263 13.6263 14.7153 14.7153 k = 0.5625-0.1804 0.4082 ( 2080 PWs) bands (ev): -4.0586 -4.0586 -0.8999 -0.8999 -0.6142 -0.6142 0.8416 0.8416 1.0455 1.0455 1.2960 1.2960 2.9588 2.9588 3.1313 3.1313 4.6606 4.6606 5.4861 5.4861 11.6654 11.6654 13.7075 13.7075 14.7975 14.7975 k = 0.5556-0.1925 0.4082 ( 2072 PWs) bands (ev): -4.0643 -4.0643 -0.8981 -0.8981 -0.6097 -0.6097 0.8472 0.8472 1.0508 1.0508 1.3047 1.3047 2.9508 2.9508 3.2104 3.2104 4.6134 4.6134 5.3790 5.3790 11.6287 11.6287 13.7851 13.7851 14.8696 14.8696 k = 0.5486-0.2045 0.4082 ( 2072 PWs) bands (ev): -4.0695 -4.0695 -0.8965 -0.8965 -0.6057 -0.6057 0.8521 0.8521 1.0556 1.0556 1.3124 1.3124 2.9350 2.9350 3.3023 3.3023 4.5668 4.5668 5.2762 5.2762 11.5939 11.5939 13.8576 13.8576 14.9341 14.9341 k = 0.5417-0.2165 0.4082 ( 2068 PWs) bands (ev): -4.0741 -4.0741 -0.8951 -0.8951 -0.6022 -0.6022 0.8564 0.8564 1.0601 1.0601 1.3190 1.3190 2.9184 2.9184 3.3989 3.3989 4.5197 4.5197 5.1794 5.1794 11.5621 11.5621 13.9238 13.9238 14.9914 14.9914 k = 0.5347-0.2285 0.4082 ( 2068 PWs) bands (ev): -4.0781 -4.0781 -0.8940 -0.8940 -0.5993 -0.5993 0.8600 0.8600 1.0639 1.0639 1.3245 1.3245 2.9032 2.9032 3.4972 3.4972 4.4708 4.4708 5.0911 5.0911 11.5340 11.5340 13.9824 13.9824 15.0413 15.0413 k = 0.5278-0.2406 0.4082 ( 2068 PWs) bands (ev): -4.0814 -4.0814 -0.8930 -0.8930 -0.5969 -0.5969 0.8629 0.8629 1.0672 1.0672 1.3290 1.3290 2.8903 2.8903 3.5945 3.5945 4.4189 4.4189 5.0143 5.0143 11.5103 11.5103 14.0322 14.0322 15.0832 15.0833 k = 0.5208-0.2526 0.4082 ( 2068 PWs) bands (ev): -4.0841 -4.0841 -0.8922 -0.8922 -0.5950 -0.5950 0.8652 0.8652 1.0698 1.0698 1.3324 1.3324 2.8799 2.8799 3.6878 3.6878 4.3639 4.3639 4.9518 4.9518 11.4914 11.4914 14.0722 14.0722 15.1166 15.1166 k = 0.5139-0.2646 0.4082 ( 2056 PWs) bands (ev): -4.0860 -4.0860 -0.8917 -0.8917 -0.5937 -0.5937 0.8668 0.8668 1.0718 1.0718 1.3349 1.3349 2.8724 2.8724 3.7716 3.7716 4.3085 4.3085 4.9061 4.9061 11.4777 11.4777 14.1014 14.1014 15.1408 15.1408 k = 0.5069-0.2766 0.4082 ( 2064 PWs) bands (ev): -4.0871 -4.0871 -0.8914 -0.8914 -0.5929 -0.5929 0.8678 0.8678 1.0729 1.0729 1.3364 1.3364 2.8679 2.8679 3.8354 3.8354 4.2621 4.2621 4.8784 4.8784 11.4694 11.4694 14.1193 14.1193 15.1555 15.1555 k = 0.5000-0.2887 0.4082 ( 2068 PWs) bands (ev): -4.0875 -4.0875 -0.8913 -0.8913 -0.5926 -0.5926 0.8681 0.8681 1.0733 1.0733 1.3369 1.3369 2.8664 2.8664 3.8608 3.8608 4.2426 4.2426 4.8691 4.8691 11.4666 11.4666 14.1253 14.1253 15.1604 15.1604 Writing output data file HgTe.save init_run : 0.20s CPU 0.33s WALL ( 1 calls) electrons : 52.06s CPU 53.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 52.05s CPU 53.39s 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 : 0.03s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 332 calls) cegterg : 49.03s CPU 50.12s WALL ( 420 calls) Called by sum_band: Called by *egterg: h_psi : 24.78s CPU 25.38s WALL ( 7413 calls) s_psi : 0.96s CPU 1.16s WALL ( 7413 calls) g_psi : 0.09s CPU 0.08s WALL ( 6661 calls) cdiaghg : 21.08s CPU 21.52s WALL ( 6993 calls) cegterg:over : 1.67s CPU 1.63s WALL ( 6661 calls) cegterg:upda : 1.21s CPU 1.22s WALL ( 6661 calls) cegterg:last : 0.67s CPU 0.71s WALL ( 1443 calls) cdiaghg:chol : 0.99s CPU 1.08s WALL ( 6993 calls) cdiaghg:inve : 0.39s CPU 0.40s WALL ( 6993 calls) cdiaghg:para : 1.24s CPU 1.36s WALL ( 13986 calls) Called by h_psi: h_psi:vloc : 22.20s CPU 22.76s WALL ( 7413 calls) h_psi:vnl : 2.52s CPU 2.58s WALL ( 7413 calls) add_vuspsi : 1.38s CPU 1.49s WALL ( 7413 calls) General routines calbec : 1.10s CPU 1.07s WALL ( 7413 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 19.90s CPU 20.54s WALL ( 472704 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.08s WALL ( 664 calls) Parallel routines fft_scatter : 9.75s CPU 10.23s WALL ( 472727 calls) PWSCF : 0m59.57s CPU 1m 9.94s WALL This run was terminated on: 19:46:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=